Repository: deepmodeling/dpdata (language: python)

Issue:
[BUG] File name too long error when trying to use a long type_map
`OSError: [Errno 36] File name too long: ` raised when creating `dpdata.MultiSystem` with a very long `type_map` (e.g. periodic table). 

log attached below:

```shell
Traceback (most recent call last):
  File "/argo/staging/script", line 41, in <module>
    output = op_obj.execute(input)
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/workflows/dflow/src/dflow/python/op.py", line 136, in wrapper_exec
    op_out = func(self, op_in)
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/workflows/dpgen2/dpgen2/op/select_confs.py", line 88, in execute
    type_map=type_map,
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/workflows/dpgen2/dpgen2/exploration/selector/conf_selector_frame.py", line 96, in select
    ms.to_deepmd_npy(out_path)  # type: ignore
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/opt/anaconda3/lib/python3.9/site-packages/dpdata/system.py", line 1697, in to_format
    return self.to_fmt_obj(ff(), *args, **kwargs)
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/opt/anaconda3/lib/python3.9/site-packages/dpdata/system.py", line 1341, in to_fmt_obj
    ss.to_fmt_obj(fmtobj, fn, *args, **kwargs)
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/opt/anaconda3/lib/python3.9/site-packages/dpdata/system.py", line 354, in to_fmt_obj
    return fmtobj.to_system(self.data, *args, **kwargs)
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/opt/anaconda3/lib/python3.9/site-packages/dpdata/plugins/deepmd.py", line 65, in to_system
    dpdata.deepmd.comp.dump(file_name, data, set_size=set_size, comp_prec=prec)
  File "/tmp/inputs/artifacts/dflow_python_packages/Users/x.liu/opt/anaconda3/lib/python3.9/site-packages/dpdata/deepmd/comp.py", line 67, in dump
    os.makedirs(folder, exist_ok=True)
  File "/opt/miniconda/lib/python3.7/os.py", line 223, in makedirs
    mkdir(name, mode)
OSError: [Errno 36] File name too long: 'confs/H0He0Li0Be0B0C0N0O36F0Ne0Na0Mg4Al0Si0P0S0Cl0Ar0K0Ca0Sc0Ti0V0Cr0Mn0Fe0Co0Ni0Cu0Zn0Ga0Ge0As0Se0Br0Kr0Rb0Sr0Y0Zr0Nb8Mo0Tc0Ru0Rh0Pd0Ag0Cd0In0Sn0Sb0Te0I0Xe0Cs0Ba
0La0Ce0Pr0Nd0Pm0Sm0Eu0Gd0Tb0Dy0Ho0Er0Tm0Yb0Lu0Hf0Ta0W0Re0Os0Ir0Pt0Au0Hg0Tl0Pb12Bi0Po0At0Rn0Fr0Ra0Ac0Th0Pa0U0Np0Pu0Am0Cm0Bk0Cf0Es0Fm0Md0No0Lr0Rf0Db0Sg0Bh0Hs0Mt0Ds0Rg0Cn0Nh0Fl0Mc0Lv0Ts0Og0'
```


Discussion / hints:

Fix patch:
diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md
deleted file mode 100644
index b9591ad0..00000000
--- a/.github/ISSUE_TEMPLATE/bug_report.md
+++ /dev/null
@@ -1,25 +0,0 @@
----
-name: Bug report
-about: Create a bug report to help us eliminate issues and improve dpdata. If this
-  doesn’t look right, [choose a different type](https://github.com/deepmodeling/dpdata/issues/new/choose).
-title: "[BUG] _Replace With Suitable Title_"
-labels: bug
-assignees: ''
-
----
-
-**Summary**
-
-<!--Please provide a clear and concise description of what the bug is.-->
-
-<!--Please provide necessary information including the version of software and installation way, input file, running commands, error log , etc., AS  DETAILED AS POSSIBLE to help locate and reproduce your problem. -->
-
-<!--If applicable, specify what platform you are running on. -->
-
-**Steps to Reproduce**
-
-<!--Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem.-->
-
-**Further Information, Files, and Links**
-
-<!--Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications-->
diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml
new file mode 100644
index 00000000..f25c32d3
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/bug_report.yml
@@ -0,0 +1,49 @@
+name: Bug report
+description: Create a bug report to help us eliminate issues and improve deepmd-kit.
+title: "[BUG] "
+labels: bug
+assignees: []
+body:
+  - type: textarea
+    id: summary
+    attributes:
+      label: Bug summary
+      description: Please provide a clear and concise description of what the bug is.
+      placeholder:
+      value:
+    validations:
+      required: true
+  - type: input
+    id: version
+    attributes:
+      label: dpdata Version
+      description: "`dpdata --version`"
+    validations:
+      required: true
+  - type: textarea
+    id: log
+    attributes:
+      label: Input Files, Running Commands, Error Log, etc.
+      description: "Please provide necessary information including input file, running commands, error log , etc., AS  DETAILED AS POSSIBLE to help locate and reproduce your problem. WARNING: Do not use image to show error log! Paste texts in a code block instead."
+      placeholder:
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: reproduce
+    attributes:
+      label: Steps to Reproduce
+      description: "Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem."
+      placeholder:
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: further
+    attributes:
+      label: Further Information, Files, and Links
+      description: Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications
+      placeholder:
+      value:
+    validations:
+      required: false
diff --git a/.github/ISSUE_TEMPLATE/config.yml b/.github/ISSUE_TEMPLATE/config.yml
new file mode 100644
index 00000000..9c8e4e88
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/config.yml
@@ -0,0 +1,5 @@
+blank_issues_enabled: false
+contact_links:
+  - name: Request for Help
+    url: https://github.com/deepmodeling/dpdata/discussions/new?category=q-a
+    about: If you have an usage question
diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md
deleted file mode 100644
index 0af5c953..00000000
--- a/.github/ISSUE_TEMPLATE/feature_request.md
+++ /dev/null
@@ -1,21 +0,0 @@
----
-name: Feature request
-about: Suggest an idea for this project. If this doesn’t work right, [choose a different
-  type]( https://github.com/deepmodeling/dpdata/issues/new/choose).
-title: "[Feature Request] _Replace with Title_"
-labels: enhancement
-assignees: ''
-
----
-
-**Summary**
-
-<!--Please provide a brief and concise description of the suggested feature or change-->
-
-**Detailed Description**
-
-<!--Please explain how you would like to see dpdata enhanced, what feature(s) you are looking for, what specific data format this will support or what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address.-->
-
-**Further Information, Files, and Links**
-
-<!--Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications-->
diff --git a/.github/ISSUE_TEMPLATE/feature_request.yml b/.github/ISSUE_TEMPLATE/feature_request.yml
new file mode 100644
index 00000000..18781a84
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/feature_request.yml
@@ -0,0 +1,33 @@
+name: Feature request
+description: Suggest an idea for this project.
+title: "[Feature Request] "
+labels: enhancement
+assignees: []
+body:
+  - type: textarea
+    id: summary
+    attributes:
+      label: Summary
+      description: "Please provide a brief and concise description of the suggested feature or change"
+      placeholder:
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: details
+    attributes:
+      label: Detailed Description
+      description: "Please explain how you would like to see deepmd-kit enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address."
+      placeholder:
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: further
+    attributes:
+      label: Further Information, Files, and Links
+      description: Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications
+      placeholder:
+      value:
+    validations:
+      required: false
diff --git a/.github/ISSUE_TEMPLATE/generic-issue.md b/.github/ISSUE_TEMPLATE/generic-issue.md
deleted file mode 100644
index 8ae84e1c..00000000
--- a/.github/ISSUE_TEMPLATE/generic-issue.md
+++ /dev/null
@@ -1,17 +0,0 @@
----
-name: Generic issue
-about: For issues that do not fit any of the other categories. If this doesn’t work
-  right, [choose a different type]( https://github.com/deepmodeling/dpdata/issues/new/choose).
-title: ''
-labels: wontfix
-assignees: ''
-
----
-
-**Summary**
-
-<!--Please provide a clear and concise description of what the question is.-->
-
-**Details**
-
-<!--Please explain the issue in detail here-->
diff --git a/.github/ISSUE_TEMPLATE/generic-issue.yml b/.github/ISSUE_TEMPLATE/generic-issue.yml
new file mode 100644
index 00000000..fbc5bca8
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/generic-issue.yml
@@ -0,0 +1,39 @@
+name: Generic issue
+description: For issues that do not fit any of the other categories.
+labels: wontfix
+assignees: []
+body:
+  - type: textarea
+    id: summary
+    attributes:
+      label: Summary
+      description: "Please provide a clear and concise description of what the question is."
+      placeholder:
+      value:
+    validations:
+      required: true
+  - type: input
+    id: version
+    attributes:
+      label: dpdata Version
+      description: "`dpdata --version`"
+    validations:
+      required: true
+  - type: textarea
+    id: other-version
+    attributes:
+      label: Platform, Python Version, etc
+      description: "If applicable, specify what platform you are running on."
+      placeholder:
+      value:
+    validations:
+      required: false
+  - type: textarea
+    id: details
+    attributes:
+      label: Details
+      description: "Please explain the issue in detail here."
+      placeholder:
+      value:
+    validations:
+      required: true
diff --git a/.github/ISSUE_TEMPLATE/request-for-help.md b/.github/ISSUE_TEMPLATE/request-for-help.md
deleted file mode 100644
index ad05a34d..00000000
--- a/.github/ISSUE_TEMPLATE/request-for-help.md
+++ /dev/null
@@ -1,21 +0,0 @@
----
-name: Request for Help
-about: Don't post help requests here, go to [discussions](https://github.com/deepmodeling/dpdata/discussions)
-  instead. If this doesn’t look right, choose a different type.
-title: ''
-labels: ''
-assignees: ''
-
----
-
-Before asking questions, you can
-
-search the previous issues or discussions
-check the [README](https://github.com/deepmodeling/dpdata/#readme).
-
-Please **do not** post requests for help (e.g. with installing or using dpdata) here.
-Instead go to [discussions](https://github.com/deepmodeling/dpdata/discussions).
-
-This issue tracker is for tracking dpdata development related issues only.
-
-Thanks for your cooperation.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index abaa911e..23f19ed8 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -2,7 +2,7 @@
 # See https://pre-commit.com/hooks.html for more hooks
 repos:
 -   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v4.5.0
     hooks:
     # there are many log files in tests
     # TODO: seperate py files and log files
@@ -18,12 +18,12 @@ repos:
     -   id: check-toml
 # Python
 -   repo: https://github.com/psf/black
-    rev: 23.7.0
+    rev: 23.10.1
     hooks:
     -   id: black-jupyter
 -   repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.0.287
+    rev: v0.1.3
     hooks:
     - id: ruff
       args: ["--fix"]
diff --git a/.readthedocs.yaml b/.readthedocs.yaml
index 87f8c733..83a36032 100644
--- a/.readthedocs.yaml
+++ b/.readthedocs.yaml
@@ -3,10 +3,9 @@ version: 2
 build:
   os: ubuntu-22.04
   tools:
-    python: "3.11"
+    python: "mambaforge-22.9"
+conda:
+  environment: docs/rtd_environment.yml
 sphinx:
    configuration: docs/conf.py
 formats: all
-python:
-   install:
-   - requirements: docs/requirements.txt
diff --git a/README.md b/README.md
index 1e86a719..67942ac8 100644
--- a/README.md
+++ b/README.md
@@ -74,8 +74,10 @@ The `System` or `LabeledSystem` can be constructed from the following file forma
 | gaussian| log    | True         | True    | LabeledSystem | 'gaussian/md' |
 | siesta  | output | False        | True    | LabeledSystem | 'siesta/output'|
 | siesta  | aimd_output  | True         | True    | LabeledSystem | 'siesta/aimd_output' |
-| cp2k    | output | False        | True    | LabeledSystem | 'cp2k/output' |
-| cp2k    | aimd_output  | True         | True    | LabeledSystem | 'cp2k/aimd_output' |
+| cp2k(deprecated in future)    | output | False        | True    | LabeledSystem | 'cp2k/output' |
+| cp2k(deprecated in future)    | aimd_output  | True         | True    | LabeledSystem | 'cp2k/aimd_output' |
+| cp2k([plug-in](https://github.com/robinzyb/cp2kdata#plug-in-for-dpdata))    | stdout | False        | True    | LabeledSystem | 'cp2kdata/e_f' |
+| cp2k([plug-in](https://github.com/robinzyb/cp2kdata#plug-in-for-dpdata))    | stdout  | True         | True    | LabeledSystem | 'cp2kdata/md' |
 | QE      | log    | False        | True    | LabeledSystem | 'qe/pw/scf'   |
 | QE      | log    | True         | False   | System        | 'qe/cp/traj'  |
 | QE      | log    | True         | True    | LabeledSystem | 'qe/cp/traj'  |
diff --git a/docs/conf.py b/docs/conf.py
index e60f18fc..0f9ff097 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -49,6 +49,7 @@
     "numpydoc",
     "m2r2",
     "sphinxarg.ext",
+    "jupyterlite_sphinx",
 ]
 
 # Add any paths that contain templates here, relative to this directory.
@@ -202,3 +203,7 @@ def setup(app):
     "monty": ("https://guide.materialsvirtuallab.org/monty/", None),
     "h5py": ("https://docs.h5py.org/en/stable/", None),
 }
+
+# jupyterlite
+jupyterlite_contents = "./nb"
+jupyterlite_bind_ipynb_suffix = False
diff --git a/docs/environment.yml b/docs/environment.yml
new file mode 100644
index 00000000..b0a80ffa
--- /dev/null
+++ b/docs/environment.yml
@@ -0,0 +1,11 @@
+name: dpdata
+channels:
+  - https://repo.mamba.pm/emscripten-forge
+  - https://repo.mamba.pm/conda-forge
+dependencies:
+  - numpy
+  - scipy
+  - monty
+  - wcmatch
+  - pip:
+    - ..
diff --git a/docs/index.rst b/docs/index.rst
index c25592c1..07e381de 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -11,6 +11,7 @@ Welcome to dpdata's documentation!
    :caption: Contents:
 
    Overview <self>
+   try_dpdata
    cli
    formats
    drivers
diff --git a/docs/nb/OUTCAR b/docs/nb/OUTCAR
new file mode 100644
index 00000000..15041df5
--- /dev/null
+++ b/docs/nb/OUTCAR
@@ -0,0 +1,2491 @@
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 29 2020 12:26:58) complex
+
+ executed on             LinuxIFC date 2020.05.07  01:33:18
+ running on   16 total cores
+ distrk:  each k-point on   16 cores,    1 groups
+ distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ INCAR:
+ POTCAR:    PAW_PBE O_h 06Feb2004
+ POTCAR:    PAW_PBE H_h 06Feb2004
+
+ -----------------------------------------------------------------------------
+|                                                                             |
+|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
+|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
+|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
+|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
+|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
+|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
+|                                                                             |
+|      For optimal performance we recommend to set                            |
+|        NCORE= 4 - approx SQRT( number of cores)                             |
+|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
+|      This setting can  greatly improve the performance of VASP for DFT.     |
+|      The default,   NCORE=1            might be grossly inefficient         |
+|      on modern multi-core architectures or massively parallel machines.     |
+|      Do your own testing !!!!                                               |
+|      Unfortunately you need to use the default for GW and RPA calculations. |
+|      (for HF NCORE is supported but not extensively tested yet)             |
+|                                                                             |
+ -----------------------------------------------------------------------------
+
+ POTCAR:    PAW_PBE O_h 06Feb2004
+   VRHFIN =O: s2p4
+   LEXCH  = PE
+   EATOM  =   432.3788 eV,   31.7789 Ry
+
+   TITEL  = PAW_PBE O_h 06Feb2004
+   LULTRA =        F    use ultrasoft PP ?
+   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
+   RPACOR =    0.800    partial core radius
+   POMASS =   16.000; ZVAL   =    6.000    mass and valenz
+   RCORE  =    1.100    outmost cutoff radius
+   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)
+   ENMAX  =  700.000; ENMIN  =  500.000 eV
+   ICORE  =        2    local potential
+   LCOR   =        T    correct aug charges
+   LPAW   =        T    paw PP
+   EAUG   =  888.804
+   DEXC   =    0.000
+   RMAX   =    1.128    core radius for proj-oper
+   RAUG   =    1.300    factor for augmentation sphere
+   RDEP   =    1.125    radius for radial grids
+   RDEPT  =    1.088    core radius for aug-charge
+
+   Atomic configuration
+    4 entries
+     n  l   j            E        occ.
+     1  0  0.50      -514.6923   2.0000
+     2  0  0.50       -23.9615   2.0000
+     2  1  0.50        -9.0305   4.0000
+     3  2  1.50        -9.5241   0.0000
+   Description
+     l       E           TYP  RCUT    TYP  RCUT
+     0    -23.9615319     23  1.100
+     0    -25.3221145     23  1.100
+     1     -9.0304911     23  1.100
+     1     -5.4802209     23  1.100
+     2     -9.5240782      7  1.100
+  local pseudopotential read in
+  partial core-charges read in
+  partial kinetic energy density read in
+  atomic valenz-charges read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           1  read in
+    real space projection operators read in
+  non local Contribution for L=           1  read in
+    real space projection operators read in
+    PAW grid and wavefunctions read in
+
+   number of l-projection  operators is LMAX  =           4
+   number of lm-projection operators is LMMAX =           8
+
+ POTCAR:    PAW_PBE H_h 06Feb2004
+   VRHFIN =H: ultrasoft test
+   LEXCH  = PE
+   EATOM  =    12.4884 eV,    0.9179 Ry
+
+   TITEL  = PAW_PBE H_h 06Feb2004
+   LULTRA =        F    use ultrasoft PP ?
+   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no
+   RPACOR =    0.000    partial core radius
+   POMASS =    1.000; ZVAL   =    1.000    mass and valenz
+   RCORE  =    0.800    outmost cutoff radius
+   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)
+   ENMAX  =  700.000; ENMIN  =  350.000 eV
+   RCLOC  =    0.701    cutoff for local pot
+   LCOR   =        T    correct aug charges
+   LPAW   =        T    paw PP
+   EAUG   = 1000.000
+   RMAX   =    0.819    core radius for proj-oper
+   RAUG   =    1.000    factor for augmentation sphere
+   RDEP   =    0.817    radius for radial grids
+   RDEPT  =    0.817    core radius for aug-charge
+
+   Atomic configuration
+    2 entries
+     n  l   j            E        occ.
+     1  0  0.50        -6.4927   1.0000
+     2  1  0.50        -3.4015   0.0000
+   Description
+     l       E           TYP  RCUT    TYP  RCUT
+     0     -6.4927493     23  0.800
+     0      6.8029130     23  0.800
+     1     -6.8029130     23  0.800
+  local pseudopotential read in
+  atomic valenz-charges read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           1  read in
+    real space projection operators read in
+    PAW grid and wavefunctions read in
+
+   number of l-projection  operators is LMAX  =           3
+   number of lm-projection operators is LMMAX =           5
+
+  PAW_PBE O_h 06Feb2004                 :
+ energy of atom  1       EATOM= -432.3788
+ kinetic energy error for atom=    0.0035 (will be added to EATOM!!)
+  PAW_PBE H_h 06Feb2004                 :
+ energy of atom  2       EATOM=  -12.4884
+ kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
+
+
+ POSCAR: O2 H4
+  positions in cartesian coordinates
+  No initial velocities read in
+ exchange correlation table for  LEXCH =        8
+   RHO(1)=    0.500       N(1)  =     2000
+   RHO(2)=  100.500       N(2)  =     4000
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ ion  position               nearest neighbor table
+   1  0.121  0.105  0.117-   4 1.01   3 1.03
+   2  0.879  0.105  0.117-   6 1.02   5 1.02
+   3  0.132  0.170  0.116-   1 1.03
+   4  0.088  0.111  0.118-   1 1.01
+   5  0.870  0.066  0.171-   2 1.02
+   6  0.870  0.066  0.064-   2 1.02
+
+
+IMPORTANT INFORMATION: All symmetrisations will be switched off!
+NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
+
+
+
+
+Automatic generation of k-mesh.
+ generate k-points for:    1    1    1
+Space group operators:
+ irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
+    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+
+ Subroutine IBZKPT returns following result:
+ ===========================================
+
+ Found      1 irreducible k-points:
+
+ Following reciprocal coordinates:
+            Coordinates               Weight
+  0.000000  0.000000  0.000000      1.000000
+
+ Following cartesian coordinates:
+            Coordinates               Weight
+  0.000000  0.000000  0.000000      1.000000
+
+
+ Subroutine IBZKPT_HF returns following result:
+ ==============================================
+
+ Found      1 k-points in 1st BZ
+ the following      1 k-points will be used (e.g. in the exchange kernel)
+ Following reciprocal coordinates:   # in IRBZ
+  0.000000  0.000000  0.000000    1.00000000   1 t-inv F
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ Dimension of arrays:
+   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     16
+   number of dos      NEDOS =    301   number of ions     NIONS =      6
+   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
+   total plane-waves  NPLWV = ******
+   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15493
+   dimension x,y,z NGX =   384 NGY =  192 NGZ =  192
+   dimension x,y,z NGXF=   768 NGYF=  384 NGZF=  384
+   support grid    NGXF=   768 NGYF=  384 NGZF=  384
+   ions per type =               2   4
+   NGX,Y,Z   is equivalent  to a cutoff of  21.28, 21.28, 21.28 a.u.
+   NGXF,Y,Z  is equivalent  to a cutoff of  42.56, 42.56, 42.56 a.u.
+
+ SYSTEM =  unknown system
+ POSCAR =  O2 H4
+
+ Startparameter for this run:
+   NWRITE =      2    write-flag & timer
+   PREC   = a         normal or accurate (medium, high low for compatibility)
+   ISTART =      0    job   : 0-new  1-cont  2-samecut
+   ICHARG =      2    charge: 1-file 2-atom 10-const
+   ISPIN  =      1    spin polarized calculation?
+   LNONCOLLINEAR =      F non collinear calculations
+   LSORBIT =      F    spin-orbit coupling
+   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
+   LASPH  =      F    aspherical Exc in radial PAW
+   METAGGA=      F    non-selfconsistent MetaGGA calc.
+
+ Electronic Relaxation 1
+   ENCUT  = 1500.0 eV 110.25 Ry   10.50 a.u.  94.74 47.37 47.37*2*pi/ulx,y,z
+   ENINI  = 1500.0     initial cutoff
+   ENAUG  = 1000.0 eV  augmentation charge cutoff
+   NELM   =     60;   NELMIN=  4; NELMDL= -5     # of ELM steps
+   EDIFF  = 0.1E-07   stopping-criterion for ELM
+   LREAL  =      F    real-space projection
+   NLSPLINE    = F    spline interpolate recip. space projectors
+   LCOMPAT=      F    compatible to vasp.4.4
+   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
+   LMAXPAW     = -100 max onsite density
+   LMAXMIX     =    2 max onsite mixed and CHGCAR
+   VOSKOWN=      0    Vosko Wilk Nusair interpolation
+   ROPT   =    0.00000   0.00000
+ Ionic relaxation
+   EDIFFG = 0.1E-06   stopping-criterion for IOM
+   NSW    =      0    number of steps for IOM
+   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
+   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
+   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
+   ISIF   =      2    stress and relaxation
+   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
+   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
+   LCORR  =      T    Harris-Foulkes like correction to forces
+
+   POTIM  = 0.5000    time-step for ionic-motion
+   TEIN   =    0.0    initial temperature
+   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
+   SMASS  =  -3.00    Nose mass-parameter (am)
+   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.206E-25a.u.
+   SCALEE = 1.0000    scale energy and forces
+   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
+   PSTRESS=    0.0 pullay stress
+
+  Mass of Ions in am
+   POMASS =  16.00  1.00
+  Ionic Valenz
+   ZVAL   =   6.00  1.00
+  Atomic Wigner-Seitz radii
+   RWIGS  =  -1.00 -1.00
+  virtual crystal weights
+   VCA    =   1.00  1.00
+   NELECT =      16.0000    total number of electrons
+   NUPDOWN=      -1.0000    fix difference up-down
+
+ DOS related values:
+   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
+   EFERMI =   0.00
+   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
+
+ Electronic relaxation 2 (details)
+   IALGO  =     68    algorithm
+   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
+   LSUBROT=      F    optimize rotation matrix (better conditioning)
+   TURBO    =      0    0=normal 1=particle mesh
+   IRESTART =      0    0=no restart 2=restart with 2 vectors
+   NREBOOT  =      0    no. of reboots
+   NMIN     =      0    reboot dimension
+   EREF     =   0.00    reference energy to select bands
+   IMIX   =      4    mixing-type and parameters
+     AMIX     =   0.40;   BMIX     =  1.00
+     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
+     AMIN     =   0.10
+     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45
+
+ Intra band minimization:
+   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
+   EBREAK =  0.16E-09  absolut break condition
+   DEPER  =   0.30     relativ break condition
+
+   TIME   =   0.40     timestep for ELM
+
+  volume/ion in A,a.u.               =    1125.00      7591.87
+  Fermi-wavevector in a.u.,A,eV,Ry     =   0.218280  0.412489  0.648264  0.047646
+  Thomas-Fermi vector in A             =   0.996232
+
+ Write flags
+   LWAVE        =      F    write WAVECAR
+   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
+   LCHARG       =      F    write CHGCAR
+   LVTOT        =      F    write LOCPOT, total local potential
+   LVHAR        =      F    write LOCPOT, Hartree potential only
+   LELF         =      F    write electronic localiz. function (ELF)
+   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
+
+
+ Dipole corrections
+   LMONO  =      F    monopole corrections only (constant potential shift)
+   LDIPOL =      F    correct potential (dipole corrections)
+   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions
+   EPSILON=  1.0000000 bulk dielectric constant
+
+ Exchange correlation treatment:
+   GGA     =    --    GGA type
+   LEXCH   =     8    internal setting for exchange type
+   VOSKOWN=      0    Vosko Wilk Nusair interpolation
+   LHFCALC =     F    Hartree Fock is set to
+   LHFONE  =     F    Hartree Fock one center treatment
+   AEXX    =    0.0000 exact exchange contribution
+
+ Linear response parameters
+   LEPSILON=     F    determine dielectric tensor
+   LRPA    =     F    only Hartree local field effects (RPA)
+   LNABLA  =     F    use nabla operator in PAW spheres
+   LVEL    =     F    velocity operator in full k-point grid
+   LINTERFAST=   F  fast interpolation
+   KINTER  =     0    interpolate to denser k-point grid
+   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
+   OMEGAMAX=  -1.0    maximum frequency
+   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
+   RTIME   =   -0.100 relaxation time in fs
+  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
+   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
+
+ Orbital magnetization related:
+   ORBITALMAG=     F  switch on orbital magnetization
+   LCHIMAG   =     F  perturbation theory with respect to B field
+   DQ        =  0.001000  dq finite difference perturbation B field
+   LLRAUG    =     F  two centre corrections for induced B field
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ Static calculation
+ charge density and potential will be updated during run
+ non-spin polarized calculation
+ RMM-DIIS sequential band-by-band and
+  variant of blocked Davidson during initial phase
+ perform sub-space diagonalisation
+    before iterative eigenvector-optimisation
+ modified Broyden-mixing scheme, WC =      100.0
+ initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
+ Hartree-type preconditioning will be used
+ using additional bands            8
+ reciprocal scheme for non local part
+ use partial core corrections
+ calculate Harris-corrections to forces
+   (improved forces if not selfconsistent)
+ use gradient corrections
+ use of overlap-Matrix (Vanderbilt PP)
+ Gauss-broadening in eV      SIGMA  =   0.05
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+  energy-cutoff  :     1500.00
+  volume of cell :     6750.00
+      direct lattice vectors                 reciprocal lattice vectors
+    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
+     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
+     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667
+
+  length of vectors
+    30.000000000 15.000000000 15.000000000     0.033333333  0.066666667  0.066666667
+
+
+
+ k-points in units of 2pi/SCALE and weight: read from INCAR
+   0.00000000  0.00000000  0.00000000       1.000
+
+ k-points in reciprocal lattice and weights: read from INCAR
+   0.00000000  0.00000000  0.00000000       1.000
+
+ position of ions in fractional coordinates (direct lattice)
+   0.12126746  0.10473971  0.11733333
+   0.87873254  0.10473971  0.11733333
+   0.13194264  0.17027479  0.11626154
+   0.08787106  0.11115189  0.11766219
+   0.86972453  0.06627868  0.17073627
+   0.86985000  0.06605326  0.06404818
+
+ position of ions in cartesian coordinates  (Angst):
+   3.63802389  1.57109570  1.76000001
+  26.36197611  1.57109570  1.76000001
+   3.95827906  2.55412181  1.74392306
+   2.63613168  1.66727831  1.76493284
+  26.09173582  0.99418024  2.56104402
+  26.09549990  0.99079897  0.96072265
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point  1 :   0.0000 0.0000 0.0000  plane waves:  889965
+
+ maximum and minimum number of plane-waves per node :    889965   889965
+
+ maximum number of plane-waves:    889965
+ maximum index in each direction:
+   IXMAX=   94   IYMAX=   47   IZMAX=   47
+   IXMIN=  -94   IYMIN=  -47   IZMIN=  -47
+
+
+ serial   3D FFT for wavefunctions
+ parallel 3D FFT for charge:
+    minimum data exchange during FFTs selected (reduces bandwidth)
+
+
+ total amount of memory used by VASP MPI-rank0  1504469. kBytes
+=======================================================================
+
+   base      :      30000. kBytes
+   nonl-proj :     199352. kBytes
+   fftplans  :     295613. kBytes
+   grid      :     965246. kBytes
+   one-center:         18. kBytes
+   wavefun   :      14240. kBytes
+
+     INWAV:  cpu time    0.0000: real time    0.0000
+ Broyden mixing: mesh for mixing (old mesh)
+   NGX =189   NGY = 95   NGZ = 95
+  (NGX  =768   NGY  =384   NGZ  =384)
+  gives a total of ****** points
+
+ initial charge density was supplied:
+ charge density of overlapping atoms calculated
+ number of electron      16.0000000 magnetization
+ keeping initial charge density in first step
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ Maximum index for augmentation-charges          886 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD:  gamma=   0.094
+ Maximum number of real-space cells 2x 3x 3
+ Maximum number of reciprocal cells 4x 2x 2
+
+    FEWALD:  cpu time    0.0022: real time    0.0022
+
+
+--------------------------------------- Iteration      1(   1)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.8125: real time    7.8318
+    SETDIJ:  cpu time    0.0016: real time    0.0017
+     EDDAV:  cpu time    7.6793: real time    7.6982
+       DOS:  cpu time    0.0012: real time    0.0013
+    --------------------------------------------
+      LOOP:  cpu time   15.4947: real time   15.5330
+
+ eigenvalue-minimisations  :    48
+ total energy-change (2. order) : 0.1514268E+03  (-0.4031052E+03)
+ number of electron      16.0000000 magnetization
+ augmentation part       16.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =      -972.38151982
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        60.59470546
+  PAW double counting   =       697.41634940     -699.85762974
+  entropy T*S    EENTRO =        -0.00002531
+  eigenvalues    EBANDS =       -96.53607144
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       151.42675751 eV
+
+  energy without entropy =      151.42678283  energy(sigma->0) =      151.42677017
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   2)  ---------------------------------------
+
+
+     EDDAV:  cpu time    9.5427: real time    9.5657
+       DOS:  cpu time    0.0011: real time    0.0011
+    --------------------------------------------
+      LOOP:  cpu time    9.5438: real time    9.5667
+
+ eigenvalue-minimisations  :    64
+ total energy-change (2. order) :-0.1039947E+03  (-0.1039945E+03)
+ number of electron      16.0000000 magnetization
+ augmentation part       16.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =      -972.38151982
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        60.59470546
+  PAW double counting   =       697.41634940     -699.85762974
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -200.53075803
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =        47.43209623 eV
+
+  energy without entropy =       47.43209623  energy(sigma->0) =       47.43209623
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   3)  ---------------------------------------
+
+
+     EDDAV:  cpu time    7.6121: real time    7.6304
+       DOS:  cpu time    0.0009: real time    0.0009
+    --------------------------------------------
+      LOOP:  cpu time    7.6130: real time    7.6314
+
+ eigenvalue-minimisations  :    48
+ total energy-change (2. order) :-0.7308666E+02  (-0.7308666E+02)
+ number of electron      16.0000000 magnetization
+ augmentation part       16.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =      -972.38151982
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        60.59470546
+  PAW double counting   =       697.41634940     -699.85762974
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -273.61741821
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -25.65456395 eV
+
+  energy without entropy =      -25.65456395  energy(sigma->0) =      -25.65456395
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   4)  ---------------------------------------
+
+
+     EDDAV:  cpu time    5.6924: real time    5.7061
+       DOS:  cpu time    0.0010: real time    0.0010
+    --------------------------------------------
+      LOOP:  cpu time    5.6934: real time    5.7071
+
+ eigenvalue-minimisations  :    32
+ total energy-change (2. order) :-0.6216357E+01  (-0.6216357E+01)
+ number of electron      16.0000000 magnetization
+ augmentation part       16.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =      -972.38151982
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        60.59470546
+  PAW double counting   =       697.41634940     -699.85762974
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -279.83377498
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -31.87092072 eV
+
+  energy without entropy =      -31.87092072  energy(sigma->0) =      -31.87092072
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   5)  ---------------------------------------
+
+
+     EDDAV:  cpu time    9.5565: real time    9.5798
+       DOS:  cpu time    0.0009: real time    0.0009
+    CHARGE:  cpu time    1.7681: real time    1.7724
+    MIXING:  cpu time    0.1715: real time    0.1721
+    --------------------------------------------
+      LOOP:  cpu time   11.4970: real time   11.5251
+
+ eigenvalue-minimisations  :    64
+ total energy-change (2. order) :-0.1289698E+00  (-0.1289698E+00)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.2051310 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.18249E+01    rms(broyden)= 0.18249E+01
+  rms(prec ) = 0.18540E+01
+  weight for this iteration     100.00
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =      -972.38151982
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        60.59470546
+  PAW double counting   =       697.41634940     -699.85762974
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -279.96274475
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -31.99989048 eV
+
+  energy without entropy =      -31.99989048  energy(sigma->0) =      -31.99989048
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   6)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6238: real time    7.6421
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.4681: real time    1.4721
+  RMM-DIIS:  cpu time   10.8174: real time   10.8434
+    ORTHCH:  cpu time    0.0504: real time    0.0506
+       DOS:  cpu time    0.0003: real time    0.0003
+    CHARGE:  cpu time    1.7771: real time    1.7815
+    MIXING:  cpu time    0.1561: real time    0.1565
+    --------------------------------------------
+      LOOP:  cpu time   21.8947: real time   21.9479
+
+ eigenvalue-minimisations  :    48
+ total energy-change (2. order) : 0.3401693E+01  (-0.1284952E+01)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1254852 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.18033E+01    rms(broyden)= 0.18033E+01
+  rms(prec ) = 0.18063E+01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   0.4926
+  0.4926
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1018.21992079
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.07085790
+  PAW double counting   =      1513.45144763    -1516.49098254
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -232.60054874
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.59819759 eV
+
+  energy without entropy =      -28.59819759  energy(sigma->0) =      -28.59819759
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   7)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6784: real time    7.6969
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4491: real time    1.4526
+  RMM-DIIS:  cpu time   11.7565: real time   11.7847
+    ORTHCH:  cpu time    0.0517: real time    0.0518
+       DOS:  cpu time    0.0005: real time    0.0005
+    CHARGE:  cpu time    1.7699: real time    1.7742
+    MIXING:  cpu time    0.1616: real time    0.1620
+    --------------------------------------------
+      LOOP:  cpu time   22.8690: real time   22.9239
+
+ eigenvalue-minimisations  :    54
+ total energy-change (2. order) : 0.4794357E-01  (-0.1172557E+00)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1054543 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.15927E+01    rms(broyden)= 0.15927E+01
+  rms(prec ) = 0.15947E+01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.8963
+  1.7150  2.0777
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1023.40193777
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.35110808
+  PAW double counting   =      2211.92332504    -2214.95865315
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -227.65504518
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.55025402 eV
+
+  energy without entropy =      -28.55025402  energy(sigma->0) =      -28.55025402
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   8)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6686: real time    7.6873
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4660: real time    1.4696
+  RMM-DIIS:  cpu time   10.5114: real time   10.5366
+    ORTHCH:  cpu time    0.0525: real time    0.0526
+       DOS:  cpu time    0.0005: real time    0.0005
+    CHARGE:  cpu time    1.7796: real time    1.7838
+    MIXING:  cpu time    0.1670: real time    0.1674
+    --------------------------------------------
+      LOOP:  cpu time   21.6468: real time   21.6989
+
+ eigenvalue-minimisations  :    46
+ total energy-change (2. order) :-0.8265731E+00  (-0.6778624E+00)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1566603 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.11958E+01    rms(broyden)= 0.11958E+01
+  rms(prec ) = 0.12069E+01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.3893
+  2.2500  0.9590  0.9590
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1009.44372392
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        62.60721834
+  PAW double counting   =      6839.84251395    -6842.35630999
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -242.21747444
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -29.37682711 eV
+
+  energy without entropy =      -29.37682711  energy(sigma->0) =      -29.37682711
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(   9)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6537: real time    7.6720
+    SETDIJ:  cpu time    0.0015: real time    0.0015
+    EDDIAG:  cpu time    1.4659: real time    1.4695
+  RMM-DIIS:  cpu time   10.7640: real time   10.7901
+    ORTHCH:  cpu time    0.0521: real time    0.0522
+       DOS:  cpu time    0.0004: real time    0.0004
+    CHARGE:  cpu time    1.7702: real time    1.7744
+    MIXING:  cpu time    0.1729: real time    0.1733
+    --------------------------------------------
+      LOOP:  cpu time   21.8807: real time   21.9334
+
+ eigenvalue-minimisations  :    48
+ total energy-change (2. order) : 0.1056462E+01  (-0.2351360E+00)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1272037 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.41679E+00    rms(broyden)= 0.41679E+00
+  rms(prec ) = 0.41912E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.0796
+  2.1632  0.8623  0.8623  0.4304
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1029.98144592
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.71854898
+  PAW double counting   =      5755.03792464    -5757.88626392
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -221.40007737
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.32036463 eV
+
+  energy without entropy =      -28.32036463  energy(sigma->0) =      -28.32036463
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  10)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6539: real time    7.6722
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.4730: real time    1.4765
+  RMM-DIIS:  cpu time   11.7614: real time   11.7896
+    ORTHCH:  cpu time    0.0515: real time    0.0517
+       DOS:  cpu time    0.0006: real time    0.0006
+    CHARGE:  cpu time    1.7441: real time    1.7485
+    MIXING:  cpu time    0.1927: real time    0.1932
+    --------------------------------------------
+      LOOP:  cpu time   22.8786: real time   22.9336
+
+ eigenvalue-minimisations  :    54
+ total energy-change (2. order) :-0.4627474E-02  (-0.1961741E-01)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1175680 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.20948E+00    rms(broyden)= 0.20948E+00
+  rms(prec ) = 0.21117E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.5721
+  2.5467  2.5467  0.9597  0.9037  0.9037
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1030.92096977
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.76203534
+  PAW double counting   =      5508.64806262    -5511.51065269
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -220.49441655
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.32499210 eV
+
+  energy without entropy =      -28.32499210  energy(sigma->0) =      -28.32499210
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  11)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6712: real time    7.6896
+    SETDIJ:  cpu time    0.0015: real time    0.0015
+    EDDIAG:  cpu time    1.4703: real time    1.4739
+  RMM-DIIS:  cpu time    9.8039: real time    9.8275
+    ORTHCH:  cpu time    0.0520: real time    0.0521
+       DOS:  cpu time    0.0002: real time    0.0002
+    CHARGE:  cpu time    1.7654: real time    1.7697
+    MIXING:  cpu time    0.1879: real time    0.1884
+    --------------------------------------------
+      LOOP:  cpu time   20.9526: real time   21.0029
+
+ eigenvalue-minimisations  :    41
+ total energy-change (2. order) :-0.3396011E-02  (-0.9357442E-03)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1175273 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.11910E+00    rms(broyden)= 0.11910E+00
+  rms(prec ) = 0.12111E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.5111
+  3.0289  2.4604  0.9665  0.9665  0.8220  0.8220
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1032.86725081
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.82823010
+  PAW double counting   =      5147.75592617    -5150.60791184
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -218.62833069
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.32838812 eV
+
+  energy without entropy =      -28.32838812  energy(sigma->0) =      -28.32838812
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  12)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6888: real time    7.7072
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4671: real time    1.4708
+  RMM-DIIS:  cpu time   10.3582: real time   10.3831
+    ORTHCH:  cpu time    0.0524: real time    0.0526
+       DOS:  cpu time    0.0003: real time    0.0003
+    CHARGE:  cpu time    1.7742: real time    1.7785
+    MIXING:  cpu time    0.2026: real time    0.2031
+    --------------------------------------------
+      LOOP:  cpu time   21.5450: real time   21.5969
+
+ eigenvalue-minimisations  :    45
+ total energy-change (2. order) : 0.7972297E-02  (-0.1200521E-01)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1108344 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.58878E-01    rms(broyden)= 0.58878E-01
+  rms(prec ) = 0.59345E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.3822
+  2.6900  2.6900  0.7998  0.7998  0.9841  0.9841  0.7273
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.90921949
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        64.02860913
+  PAW double counting   =      4915.61293416    -4918.51259087
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.73109770
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.32041582 eV
+
+  energy without entropy =      -28.32041582  energy(sigma->0) =      -28.32041582
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  13)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6648: real time    7.6832
+    SETDIJ:  cpu time    0.0019: real time    0.0019
+    EDDIAG:  cpu time    1.4664: real time    1.4699
+  RMM-DIIS:  cpu time   11.5862: real time   11.6143
+    ORTHCH:  cpu time    0.0527: real time    0.0529
+       DOS:  cpu time    0.0001: real time    0.0001
+    CHARGE:  cpu time    1.7671: real time    1.7714
+    MIXING:  cpu time    0.2045: real time    0.2050
+    --------------------------------------------
+      LOOP:  cpu time   22.7438: real time   22.7987
+
+ eigenvalue-minimisations  :    53
+ total energy-change (2. order) :-0.2817125E-02  (-0.1004256E-02)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1090245 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.73025E-01    rms(broyden)= 0.73025E-01
+  rms(prec ) = 0.73534E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.3706
+  2.7187  2.7187  1.0074  1.0074  0.9318  0.9318  0.8245  0.8245
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.87309953
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        64.02200107
+  PAW double counting   =      4944.92878187    -4947.82742169
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.76444362
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.32323294 eV
+
+  energy without entropy =      -28.32323294  energy(sigma->0) =      -28.32323294
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  14)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6617: real time    7.6801
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.4692: real time    1.4728
+  RMM-DIIS:  cpu time    9.6490: real time    9.6722
+    ORTHCH:  cpu time    0.0540: real time    0.0542
+       DOS:  cpu time    0.0001: real time    0.0001
+    CHARGE:  cpu time    1.7674: real time    1.7716
+    MIXING:  cpu time    0.2142: real time    0.2147
+    --------------------------------------------
+      LOOP:  cpu time   20.8171: real time   20.8671
+
+ eigenvalue-minimisations  :    39
+ total energy-change (2. order) :-0.7901685E-02  (-0.3680976E-03)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1080283 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.78044E-01    rms(broyden)= 0.78044E-01
+  rms(prec ) = 0.78650E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.6193
+  4.0671  2.8747  2.3411  0.8187  0.8187  0.9415  0.9415  0.8853  0.8853
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1037.67973570
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        64.04496757
+  PAW double counting   =      4970.24891255    -4973.15304060
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -213.98318741
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.33113463 eV
+
+  energy without entropy =      -28.33113463  energy(sigma->0) =      -28.33113463
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  15)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6808: real time    7.6994
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4674: real time    1.4709
+  RMM-DIIS:  cpu time    9.1159: real time    9.1378
+    ORTHCH:  cpu time    0.0514: real time    0.0515
+       DOS:  cpu time    0.0004: real time    0.0004
+    CHARGE:  cpu time    1.7721: real time    1.7764
+    MIXING:  cpu time    0.2379: real time    0.2384
+    --------------------------------------------
+      LOOP:  cpu time   20.3271: real time   20.3761
+
+ eigenvalue-minimisations  :    34
+ total energy-change (2. order) :-0.2715443E-02  (-0.3426902E-03)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1089825 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.30925E-01    rms(broyden)= 0.30925E-01
+  rms(prec ) = 0.31421E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.5644
+  4.2821  2.5925  2.5925  0.8362  0.8362  0.9712  0.9712  0.8473  0.8571  0.8571
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1037.33486562
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        64.01093561
+  PAW double counting   =      5060.21957511    -5063.11318511
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.30725901
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.33385007 eV
+
+  energy without entropy =      -28.33385007  energy(sigma->0) =      -28.33385007
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  16)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6492: real time    7.6675
+    SETDIJ:  cpu time    0.0015: real time    0.0015
+    EDDIAG:  cpu time    1.4678: real time    1.4713
+  RMM-DIIS:  cpu time   11.0973: real time   11.1242
+    ORTHCH:  cpu time    0.0528: real time    0.0529
+       DOS:  cpu time    0.0002: real time    0.0002
+    CHARGE:  cpu time    1.7628: real time    1.7670
+    MIXING:  cpu time    0.2388: real time    0.2393
+    --------------------------------------------
+      LOOP:  cpu time   22.2703: real time   22.3240
+
+ eigenvalue-minimisations  :    50
+ total energy-change (2. order) :-0.7488643E-03  (-0.1972646E-03)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1098972 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.12681E-01    rms(broyden)= 0.12681E-01
+  rms(prec ) = 0.13084E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.5914
+  4.3342  2.7215  2.7215  1.4116  1.4116  0.8397  0.8397  0.8249  0.8249  0.7876
+  0.7876
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1037.10399816
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.99572517
+  PAW double counting   =      5069.76820872    -5072.65677801
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.52870560
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.33459894 eV
+
+  energy without entropy =      -28.33459894  energy(sigma->0) =      -28.33459894
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  17)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6641: real time    7.6825
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.4715: real time    1.4751
+  RMM-DIIS:  cpu time    7.9624: real time    7.9815
+    ORTHCH:  cpu time    0.0537: real time    0.0538
+       DOS:  cpu time    0.0004: real time    0.0004
+    CHARGE:  cpu time    1.7672: real time    1.7714
+    MIXING:  cpu time    0.2523: real time    0.2529
+    --------------------------------------------
+      LOOP:  cpu time   19.1729: real time   19.2189
+
+ eigenvalue-minimisations  :    33
+ total energy-change (2. order) :-0.3167343E-02  (-0.4434230E-03)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1110904 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.24794E-01    rms(broyden)= 0.24794E-01
+  rms(prec ) = 0.24910E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.6945
+  4.9876  3.0147  3.0147  1.8999  1.4618  0.8327  0.8327  0.8981  0.8981  0.7709
+  0.8611  0.8611
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.58120773
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.95954289
+  PAW double counting   =      5113.03990271    -5115.91860269
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -215.02835040
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.33776628 eV
+
+  energy without entropy =      -28.33776628  energy(sigma->0) =      -28.33776628
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  18)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6628: real time    7.6815
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4745: real time    1.4780
+  RMM-DIIS:  cpu time    9.8757: real time    9.8993
+    ORTHCH:  cpu time    0.0530: real time    0.0531
+       DOS:  cpu time    0.0002: real time    0.0002
+    CHARGE:  cpu time    1.7758: real time    1.7801
+    MIXING:  cpu time    0.2661: real time    0.2667
+    --------------------------------------------
+      LOOP:  cpu time   21.1093: real time   21.1603
+
+ eigenvalue-minimisations  :    41
+ total energy-change (2. order) :-0.1578669E-02  (-0.9871864E-04)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1117241 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.28035E-01    rms(broyden)= 0.28035E-01
+  rms(prec ) = 0.28269E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.8059
+  6.1918  3.3052  2.8921  2.1130  1.3960  1.3960  0.8338  0.8338  1.0096  0.9241
+  0.9241  0.8285  0.8285
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.46619351
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.94830038
+  PAW double counting   =      5096.98295366    -5099.85999531
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -215.13535913
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.33934495 eV
+
+  energy without entropy =      -28.33934495  energy(sigma->0) =      -28.33934495
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  19)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6500: real time    7.6684
+    SETDIJ:  cpu time    0.0017: real time    0.0017
+    EDDIAG:  cpu time    1.4812: real time    1.4848
+  RMM-DIIS:  cpu time    9.8993: real time    9.9234
+    ORTHCH:  cpu time    0.0517: real time    0.0519
+       DOS:  cpu time    0.0005: real time    0.0005
+    CHARGE:  cpu time    1.7687: real time    1.7729
+    MIXING:  cpu time    0.2779: real time    0.2786
+    --------------------------------------------
+      LOOP:  cpu time   21.1310: real time   21.1820
+
+ eigenvalue-minimisations  :    41
+ total energy-change (2. order) :-0.5446741E-03  (-0.1128610E-03)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1110888 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.10695E-01    rms(broyden)= 0.10695E-01
+  rms(prec ) = 0.10782E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.8664
+  7.3530  3.4623  2.6970  2.5457  1.5606  1.5606  0.8316  0.8316  0.9289  0.9289
+  0.9315  0.9315  0.7834  0.7834
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.83546504
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.96566088
+  PAW double counting   =      5074.45231031    -5077.33465365
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.77869108
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.33988962 eV
+
+  energy without entropy =      -28.33988962  energy(sigma->0) =      -28.33988962
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  20)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6816: real time    7.7000
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4711: real time    1.4747
+  RMM-DIIS:  cpu time   10.7993: real time   10.8255
+    ORTHCH:  cpu time    0.0525: real time    0.0526
+       DOS:  cpu time    0.0005: real time    0.0005
+    CHARGE:  cpu time    1.7435: real time    1.7477
+    MIXING:  cpu time    0.2951: real time    0.2958
+    --------------------------------------------
+      LOOP:  cpu time   22.0448: real time   22.0980
+
+ eigenvalue-minimisations  :    48
+ total energy-change (2. order) :-0.3896540E-03  (-0.4392959E-04)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1106257 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.91288E-03    rms(broyden)= 0.91284E-03
+  rms(prec ) = 0.97027E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.8433
+  7.5249  3.5720  2.6232  2.6232  1.7286  1.7286  0.8324  0.8324  0.9641  0.9641
+  0.9609  0.9609  0.8030  0.8030  0.7279
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.94886690
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97098990
+  PAW double counting   =      5061.91304487    -5064.79697399
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66942211
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34027928 eV
+
+  energy without entropy =      -28.34027928  energy(sigma->0) =      -28.34027928
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  21)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6440: real time    7.6623
+    SETDIJ:  cpu time    0.0016: real time    0.0016
+    EDDIAG:  cpu time    1.4817: real time    1.4853
+  RMM-DIIS:  cpu time    9.6796: real time    9.7029
+    ORTHCH:  cpu time    0.0510: real time    0.0511
+       DOS:  cpu time    0.0002: real time    0.0002
+    CHARGE:  cpu time    1.7590: real time    1.7632
+    MIXING:  cpu time    0.3120: real time    0.3127
+    --------------------------------------------
+      LOOP:  cpu time   20.9290: real time   20.9793
+
+ eigenvalue-minimisations  :    40
+ total energy-change (2. order) :-0.2304305E-03  (-0.1690825E-05)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1106527 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.11007E-02    rms(broyden)= 0.11007E-02
+  rms(prec ) = 0.11423E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.9766
+  8.1563  3.5608  3.5608  3.0999  2.2672  1.5556  1.5556  0.8324  0.8324  0.9398
+  0.9398  1.0940  0.7925  0.7925  0.8567  0.7884
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.92222360
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.96938540
+  PAW double counting   =      5062.03953197    -5064.92302841
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.69512401
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34050971 eV
+
+  energy without entropy =      -28.34050971  energy(sigma->0) =      -28.34050971
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  22)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6715: real time    7.6903
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4612: real time    1.4647
+  RMM-DIIS:  cpu time    9.5592: real time    9.5821
+    ORTHCH:  cpu time    0.0527: real time    0.0528
+       DOS:  cpu time    0.0006: real time    0.0006
+    CHARGE:  cpu time    1.7689: real time    1.7731
+    MIXING:  cpu time    0.3289: real time    0.3296
+    --------------------------------------------
+      LOOP:  cpu time   20.8442: real time   20.8945
+
+ eigenvalue-minimisations  :    39
+ total energy-change (2. order) :-0.1835709E-03  (-0.4515843E-05)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105401 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.23291E-02    rms(broyden)= 0.23291E-02
+  rms(prec ) = 0.23404E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.9358
+  8.5288  4.1348  2.8889  2.8889  2.2825  1.6181  1.6181  0.8326  0.8326  1.2001
+  0.9319  0.9319  0.9169  0.8578  0.8578  0.7936  0.7936
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.99415945
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97309131
+  PAW double counting   =      5061.88628724    -5064.77078764
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.62607370
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34069328 eV
+
+  energy without entropy =      -28.34069328  energy(sigma->0) =      -28.34069328
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  23)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6847: real time    7.7031
+    SETDIJ:  cpu time    0.0015: real time    0.0015
+    EDDIAG:  cpu time    1.4751: real time    1.4786
+  RMM-DIIS:  cpu time   10.9934: real time   11.0202
+    ORTHCH:  cpu time    0.0524: real time    0.0525
+       DOS:  cpu time    0.0006: real time    0.0006
+    CHARGE:  cpu time    1.7744: real time    1.7787
+    MIXING:  cpu time    0.3422: real time    0.3431
+    --------------------------------------------
+      LOOP:  cpu time   22.3243: real time   22.3783
+
+ eigenvalue-minimisations  :    49
+ total energy-change (2. order) :-0.6534761E-04  (-0.2114694E-05)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1104497 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.30474E-02    rms(broyden)= 0.30474E-02
+  rms(prec ) = 0.30786E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.9913
+  8.8375  4.8274  2.6647  2.6647  2.4899  2.4899  1.5568  1.5568  0.8326  0.8326
+  0.9301  0.9301  1.0541  0.9548  0.8349  0.8349  0.7758  0.7758
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1037.01437174
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97414565
+  PAW double counting   =      5063.01440221    -5065.89921135
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.60667235
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34075863 eV
+
+  energy without entropy =      -28.34075863  energy(sigma->0) =      -28.34075863
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  24)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6941: real time    7.7125
+    SETDIJ:  cpu time    0.0016: real time    0.0016
+    EDDIAG:  cpu time    1.4770: real time    1.4805
+  RMM-DIIS:  cpu time    9.3615: real time    9.3840
+    ORTHCH:  cpu time    0.0525: real time    0.0527
+       DOS:  cpu time    0.0005: real time    0.0005
+    CHARGE:  cpu time    1.7790: real time    1.7833
+    MIXING:  cpu time    0.3601: real time    0.3609
+    --------------------------------------------
+      LOOP:  cpu time   20.7263: real time   20.7760
+
+ eigenvalue-minimisations  :    37
+ total energy-change (2. order) :-0.3766322E-04  (-0.1162993E-05)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105096 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.14979E-02    rms(broyden)= 0.14979E-02
+  rms(prec ) = 0.15134E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0035
+  9.1899  5.1470  3.1409  2.5758  2.5758  2.0364  2.0364  1.3098  1.3098  0.8325
+  0.8325  0.9235  0.9235  0.9698  0.9698  0.8381  0.8381  0.8086  0.8086
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.97627491
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97205780
+  PAW double counting   =      5064.76746833    -5067.65178680
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.64320966
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34079629 eV
+
+  energy without entropy =      -28.34079629  energy(sigma->0) =      -28.34079629
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  25)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6689: real time    7.6876
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.4631: real time    1.4667
+  RMM-DIIS:  cpu time   10.8421: real time   10.8681
+    ORTHCH:  cpu time    0.0524: real time    0.0525
+       DOS:  cpu time    0.0005: real time    0.0005
+    CHARGE:  cpu time    1.7725: real time    1.7767
+    MIXING:  cpu time    0.3848: real time    0.3857
+    --------------------------------------------
+      LOOP:  cpu time   22.1857: real time   22.2391
+
+ eigenvalue-minimisations  :    48
+ total energy-change (2. order) :-0.1596734E-04  (-0.6312087E-06)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105646 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.44451E-03    rms(broyden)= 0.44451E-03
+  rms(prec ) = 0.45027E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0446
+  9.2331  5.5481  3.0483  3.0483  2.5706  2.3725  2.3725  1.4898  1.4898  0.8326
+  0.8326  0.9257  0.9257  1.0221  1.0221  0.8965  0.7977  0.7977  0.8331  0.8331
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.96043559
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97118114
+  PAW double counting   =      5065.35881755    -5068.24291531
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.65840899
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34081226 eV
+
+  energy without entropy =      -28.34081226  energy(sigma->0) =      -28.34081226
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  26)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.6901: real time    7.7085
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.4703: real time    1.4742
+  RMM-DIIS:  cpu time   10.1219: real time   10.1462
+    ORTHCH:  cpu time    0.0525: real time    0.0527
+       DOS:  cpu time    0.0004: real time    0.0004
+    CHARGE:  cpu time    1.7717: real time    1.7760
+    MIXING:  cpu time    0.3987: real time    0.3997
+    --------------------------------------------
+      LOOP:  cpu time   21.5069: real time   21.5588
+
+ eigenvalue-minimisations  :    43
+ total energy-change (2. order) :-0.1249405E-04  (-0.1004617E-06)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105830 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.17005E-03    rms(broyden)= 0.17005E-03
+  rms(prec ) = 0.17141E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0330
+  9.3115  5.9022  3.2871  2.8646  2.8646  2.2565  2.2565  1.6593  1.6593  0.8326
+  0.8326  0.9109  0.9109  1.0371  1.0371  0.8212  0.8212  0.8490  0.8490  0.8850
+  0.8459
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95277230
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97074023
+  PAW double counting   =      5066.04516731    -5068.92918969
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66571925
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34082475 eV
+
+  energy without entropy =      -28.34082475  energy(sigma->0) =      -28.34082475
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  27)  ---------------------------------------
+
+
+    POTLOK:  cpu time    7.7511: real time    7.7698
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.4775: real time    1.4810
+  RMM-DIIS:  cpu time    9.9866: real time   10.0108
+    ORTHCH:  cpu time    0.0521: real time    0.0523
+       DOS:  cpu time    0.0003: real time    0.0003
+    CHARGE:  cpu time    2.0870: real time    2.0920
+    MIXING:  cpu time    0.4892: real time    0.4904
+    --------------------------------------------
+      LOOP:  cpu time   21.8452: real time   21.8980
+
+ eigenvalue-minimisations  :    42
+ total energy-change (2. order) :-0.4542188E-05  (-0.6904532E-07)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105978 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.39214E-03    rms(broyden)= 0.39214E-03
+  rms(prec ) = 0.39467E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0403
+  9.3674  6.0689  3.7670  2.8401  2.8401  2.5393  2.5393  1.6557  1.6557  0.8326
+  0.8326  0.9238  0.9238  1.0668  0.9729  0.9729  0.9112  0.9112  0.8440  0.8440
+  0.7892  0.7892
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.94457693
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97027781
+  PAW double counting   =      5066.03676746    -5068.92068946
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.67355713
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34082929 eV
+
+  energy without entropy =      -28.34082929  energy(sigma->0) =      -28.34082929
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  28)  ---------------------------------------
+
+
+    POTLOK:  cpu time    8.9558: real time    8.9829
+    SETDIJ:  cpu time    0.0017: real time    0.0018
+    EDDIAG:  cpu time    1.7457: real time    1.7499
+  RMM-DIIS:  cpu time   12.4906: real time   12.5207
+    ORTHCH:  cpu time    0.0531: real time    0.0532
+       DOS:  cpu time    0.0003: real time    0.0003
+    CHARGE:  cpu time    2.2062: real time    2.2119
+    MIXING:  cpu time    0.5461: real time    0.5474
+    --------------------------------------------
+      LOOP:  cpu time   25.9997: real time   26.0681
+
+ eigenvalue-minimisations  :    42
+ total energy-change (2. order) :-0.2690320E-05  (-0.5570044E-08)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105992 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.26696E-03    rms(broyden)= 0.26696E-03
+  rms(prec ) = 0.27060E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0422
+  9.4431  6.4254  4.3745  2.9914  2.9914  2.5250  1.8991  1.8991  1.5419  1.5419
+  0.8326  0.8326  0.9185  0.9185  1.0226  1.0226  0.9525  0.9525  0.8024  0.8024
+  0.8202  0.8202  0.6410
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.94511102
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97030255
+  PAW double counting   =      5065.65718800    -5068.54111932
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.67304114
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083198 eV
+
+  energy without entropy =      -28.34083198  energy(sigma->0) =      -28.34083198
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  29)  ---------------------------------------
+
+
+    POTLOK:  cpu time    9.3987: real time    9.4269
+    SETDIJ:  cpu time    0.0015: real time    0.0015
+    EDDIAG:  cpu time    1.7531: real time    1.7573
+  RMM-DIIS:  cpu time   10.9870: real time   11.0143
+    ORTHCH:  cpu time    0.0532: real time    0.0533
+       DOS:  cpu time    0.0004: real time    0.0004
+    CHARGE:  cpu time    2.1558: real time    2.1611
+    MIXING:  cpu time    0.5771: real time    0.5785
+    --------------------------------------------
+      LOOP:  cpu time   24.9266: real time   24.9931
+
+ eigenvalue-minimisations  :    34
+ total energy-change (2. order) :-0.9984269E-06  (-0.1780315E-08)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105978 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.19719E-03    rms(broyden)= 0.19719E-03
+  rms(prec ) = 0.20075E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0237
+  9.4686  6.5653  4.5536  2.9419  2.9419  2.6868  2.2582  1.6878  1.6878  1.3519
+  0.8326  0.8326  0.9069  0.9069  0.9566  0.9566  1.0217  1.0217  0.9058  0.9058
+  0.8140  0.8140  0.7751  0.7751
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.94637307
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97036793
+  PAW double counting   =      5065.52770425    -5068.41165017
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.67183088
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083298 eV
+
+  energy without entropy =      -28.34083298  energy(sigma->0) =      -28.34083298
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  30)  ---------------------------------------
+
+
+    POTLOK:  cpu time    8.9642: real time    8.9860
+    SETDIJ:  cpu time    0.0015: real time    0.0015
+    EDDIAG:  cpu time    1.6174: real time    1.6224
+  RMM-DIIS:  cpu time   11.7490: real time   11.7779
+    ORTHCH:  cpu time    0.0619: real time    0.0621
+       DOS:  cpu time    0.0006: real time    0.0006
+    CHARGE:  cpu time    2.1670: real time    2.1736
+    MIXING:  cpu time    0.6128: real time    0.6143
+    --------------------------------------------
+      LOOP:  cpu time   25.1744: real time   25.2383
+
+ eigenvalue-minimisations  :    42
+ total energy-change (2. order) :-0.4557878E-06  (-0.6069651E-08)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105934 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.14046E-03    rms(broyden)= 0.14046E-03
+  rms(prec ) = 0.14236E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0432
+  9.4786  6.8086  4.8374  2.9755  2.9755  2.5612  2.2733  2.2733  1.6314  1.6314
+  1.2040  1.2040  0.8326  0.8326  0.9236  0.9236  0.9498  0.9498  0.9065  0.8808
+  0.8808  0.8134  0.8134  0.7591  0.7591
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.94860821
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97048719
+  PAW double counting   =      5065.57246986    -5068.45644144
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66968978
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083344 eV
+
+  energy without entropy =      -28.34083344  energy(sigma->0) =      -28.34083344
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  31)  ---------------------------------------
+
+
+    POTLOK:  cpu time    9.0231: real time    9.0447
+    SETDIJ:  cpu time    0.0023: real time    0.0023
+    EDDIAG:  cpu time    1.8458: real time    1.8510
+  RMM-DIIS:  cpu time   11.3205: real time   11.3497
+    ORTHCH:  cpu time    0.0655: real time    0.0656
+       DOS:  cpu time    0.0004: real time    0.0004
+    CHARGE:  cpu time    2.1578: real time    2.1631
+    MIXING:  cpu time    0.6525: real time    0.6540
+    --------------------------------------------
+      LOOP:  cpu time   25.0678: real time   25.1309
+
+ eigenvalue-minimisations  :    39
+ total energy-change (2. order) :-0.5099819E-06  (-0.5763795E-08)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105892 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.49855E-04    rms(broyden)= 0.49855E-04
+  rms(prec ) = 0.50730E-04
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0610
+  9.5062  7.0952  4.9171  2.8109  2.8109  3.0317  2.5806  2.5806  1.6558  1.6558
+  1.2909  1.2909  0.8326  0.8326  0.9175  0.9175  1.0173  1.0173  0.9439  0.9439
+  0.8921  0.8921  0.8001  0.8001  0.7761  0.7761
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95083535
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97060732
+  PAW double counting   =      5065.51832384    -5068.40231851
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66756020
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083395 eV
+
+  energy without entropy =      -28.34083395  energy(sigma->0) =      -28.34083395
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  32)  ---------------------------------------
+
+
+    POTLOK:  cpu time    9.4370: real time    9.4610
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.7846: real time    1.7890
+  RMM-DIIS:  cpu time   10.2647: real time   10.2908
+    ORTHCH:  cpu time    0.0572: real time    0.0574
+       DOS:  cpu time    0.0003: real time    0.0003
+    CHARGE:  cpu time    2.2263: real time    2.2382
+    MIXING:  cpu time    0.6502: real time    0.6518
+    --------------------------------------------
+      LOOP:  cpu time   24.4217: real time   24.4897
+
+ eigenvalue-minimisations  :    34
+ total energy-change (2. order) :-0.3252635E-06  (-0.1585956E-08)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105879 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.20063E-04    rms(broyden)= 0.20063E-04
+  rms(prec ) = 0.20440E-04
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.9955
+  9.5104  7.0833  4.9415  2.8746  2.8746  2.9148  2.5976  2.5976  1.6371  1.6371
+  1.1962  1.1962  0.8326  0.8326  0.9142  0.9142  0.9920  0.9920  0.9590  0.9590
+  0.9058  0.8575  0.7923  0.7923  0.7626  0.7626  0.5478
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95185260
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97066329
+  PAW double counting   =      5065.53060872    -5068.41461353
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66658910
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083427 eV
+
+  energy without entropy =      -28.34083427  energy(sigma->0) =      -28.34083427
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  33)  ---------------------------------------
+
+
+    POTLOK:  cpu time    9.2407: real time    9.2630
+    SETDIJ:  cpu time    0.0017: real time    0.0017
+    EDDIAG:  cpu time    1.4769: real time    1.4817
+  RMM-DIIS:  cpu time   11.3022: real time   11.3307
+    ORTHCH:  cpu time    0.0631: real time    0.0632
+       DOS:  cpu time    0.0005: real time    0.0005
+    CHARGE:  cpu time    2.3118: real time    2.3174
+    MIXING:  cpu time    0.6911: real time    0.6929
+    --------------------------------------------
+      LOOP:  cpu time   25.0881: real time   25.1512
+
+ eigenvalue-minimisations  :    38
+ total energy-change (2. order) :-0.6773371E-07  (-0.1062542E-08)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105866 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.91623E-05    rms(broyden)= 0.91622E-05
+  rms(prec ) = 0.93300E-05
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0350
+  9.5609  7.3253  5.2812  3.4093  3.0686  3.0686  2.5176  2.5176  1.6549  1.6549
+  1.3593  1.3593  0.8326  0.8326  1.1378  1.1378  0.9187  0.9187  0.9231  0.9231
+  0.9599  0.9599  0.8044  0.8044  0.8670  0.7837  0.7837  0.6135
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95231133
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97068818
+  PAW double counting   =      5065.53250092    -5068.41651070
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66615036
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083434 eV
+
+  energy without entropy =      -28.34083434  energy(sigma->0) =      -28.34083434
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  34)  ---------------------------------------
+
+
+    POTLOK:  cpu time    8.9953: real time    9.0236
+    SETDIJ:  cpu time    0.0013: real time    0.0013
+    EDDIAG:  cpu time    1.7498: real time    1.7541
+  RMM-DIIS:  cpu time   10.2017: real time   10.2275
+    ORTHCH:  cpu time    0.0697: real time    0.0699
+       DOS:  cpu time    0.0010: real time    0.0010
+    CHARGE:  cpu time    2.3582: real time    2.3639
+    MIXING:  cpu time    0.7483: real time    0.7500
+    --------------------------------------------
+      LOOP:  cpu time   24.1252: real time   24.1912
+
+ eigenvalue-minimisations  :    30
+ total energy-change (2. order) :-0.1850694E-06  (-0.1083993E-08)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105855 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.24782E-04    rms(broyden)= 0.24782E-04
+  rms(prec ) = 0.25063E-04
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0617
+  9.6214  7.6279  5.7723  3.9386  3.0939  3.0939  2.4466  2.3085  2.3085  1.6327
+  1.6327  1.2031  1.2031  0.8326  0.8326  0.9145  0.9145  0.9829  0.9829  1.0725
+  1.0725  0.8797  0.8439  0.8439  0.7937  0.7937  0.7513  0.7513  0.6430
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95290231
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97072072
+  PAW double counting   =      5065.51687695    -5068.40089356
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66558527
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083452 eV
+
+  energy without entropy =      -28.34083452  energy(sigma->0) =      -28.34083452
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  35)  ---------------------------------------
+
+
+    POTLOK:  cpu time    8.6297: real time    8.6582
+    SETDIJ:  cpu time    0.0016: real time    0.0016
+    EDDIAG:  cpu time    1.6518: real time    1.6558
+  RMM-DIIS:  cpu time   10.4320: real time   10.4580
+    ORTHCH:  cpu time    0.0607: real time    0.0608
+       DOS:  cpu time    0.0006: real time    0.0006
+    CHARGE:  cpu time    1.9045: real time    1.9091
+    MIXING:  cpu time    0.6194: real time    0.6209
+    --------------------------------------------
+      LOOP:  cpu time   23.3002: real time   23.3650
+
+ eigenvalue-minimisations  :    30
+ total energy-change (2. order) :-0.1145991E-06  (-0.9243699E-09)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105845 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.45365E-04    rms(broyden)= 0.45365E-04
+  rms(prec ) = 0.45860E-04
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   2.0554
+  9.6712  7.9403  5.8112  4.2777  3.1164  3.1164  2.4899  2.2563  2.2563  1.7099
+  1.7099  1.1221  1.1221  0.8326  0.8326  1.0892  1.0892  0.9200  0.9200  1.0619
+  0.9253  0.9253  0.8041  0.8041  0.8891  0.8891  0.8492  0.8492  0.6905  0.6905
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95334531
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97074540
+  PAW double counting   =      5065.50118967    -5068.38521272
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66516064
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083464 eV
+
+  energy without entropy =      -28.34083464  energy(sigma->0) =      -28.34083464
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  36)  ---------------------------------------
+
+
+    POTLOK:  cpu time    8.5828: real time    8.6041
+    SETDIJ:  cpu time    0.0014: real time    0.0014
+    EDDIAG:  cpu time    1.6693: real time    1.6733
+  RMM-DIIS:  cpu time   10.6530: real time   10.6839
+    ORTHCH:  cpu time    0.0590: real time    0.0592
+       DOS:  cpu time    0.0007: real time    0.0007
+    CHARGE:  cpu time    1.8482: real time    1.8527
+    MIXING:  cpu time    0.6495: real time    0.6511
+    --------------------------------------------
+      LOOP:  cpu time   23.4638: real time   23.5263
+
+ eigenvalue-minimisations  :    32
+ total energy-change (2. order) :-0.3223522E-07  (-0.2489422E-09)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105843 magnetization
+
+ Broyden mixing:
+  rms(total) = 0.32658E-04    rms(broyden)= 0.32658E-04
+  rms(prec ) = 0.33131E-04
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.9959
+  9.6676  7.9536  5.7782  4.2761  3.1497  3.1497  2.4817  2.3720  1.8707  1.8707
+  1.6817  1.1331  1.1331  0.8326  0.8326  1.0821  1.0821  0.9215  0.9215  1.1164
+  0.9019  0.9019  0.8046  0.8046  0.9055  0.9055  0.8548  0.8548  0.2562  0.6878
+  0.6878
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95291144
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97072221
+  PAW double counting   =      5065.51919258    -5068.40321087
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66557610
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083467 eV
+
+  energy without entropy =      -28.34083467  energy(sigma->0) =      -28.34083467
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration      1(  37)  ---------------------------------------
+
+
+    POTLOK:  cpu time    8.5484: real time    8.5704
+    SETDIJ:  cpu time    0.0016: real time    0.0016
+    EDDIAG:  cpu time    1.6819: real time    1.6859
+  RMM-DIIS:  cpu time   11.5559: real time   11.5900
+    ORTHCH:  cpu time    0.0610: real time    0.0611
+       DOS:  cpu time    0.0006: real time    0.0006
+    --------------------------------------------
+      LOOP:  cpu time   21.8493: real time   21.9095
+
+ eigenvalue-minimisations  :    35
+ total energy-change (2. order) :-0.5719812E-08  (-0.5881873E-10)
+ number of electron      16.0000000 magnetization
+ augmentation part        0.1105843 magnetization
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =         0.09670462
+  Ewald energy   TEWEN  =       247.39057564
+  -Hartree energ DENC   =     -1036.95274706
+  -exchange      EXHF   =         0.00000000
+  -V(xc)+E(xc)   XCENC  =        63.97071319
+  PAW double counting   =      5065.51950922    -5068.40352550
+  entropy T*S    EENTRO =        -0.00000000
+  eigenvalues    EBANDS =      -214.66573348
+  atomic energy  EATOM  =       914.70366869
+  Solvation  Ediel_sol  =         0.00000000
+  ---------------------------------------------------
+  free energy    TOTEN  =       -28.34083468 eV
+
+  energy without entropy =      -28.34083468  energy(sigma->0) =      -28.34083468
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+  the test charge radii are     0.5955  0.4325
+  (the norm of the test charge is              1.0000)
+       1-119.5768       2-119.7330       3 -46.9125       4 -47.1157       5 -47.1365
+       6 -47.1399
+
+
+
+ E-fermi :  -6.7437     XC(G=0):  -0.1760     alpha+bet : -0.0402
+
+
+ k-point     1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation
+      1     -24.7993      2.00000
+      2     -24.6817      2.00000
+      3     -12.6088      2.00000
+      4     -12.4638      2.00000
+      5      -9.3687      2.00000
+      6      -9.2323      2.00000
+      7      -7.1633      2.00000
+      8      -7.0149      2.00000
+      9      -1.2206      0.00000
+     10      -1.0215      0.00000
+     11       0.0535      0.00000
+     12       0.2161      0.00000
+     13       0.2366      0.00000
+     14       0.2520      0.00000
+     15       0.3607      0.00000
+     16       0.5197      0.00000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component           1
+         0         1         2         3         4         5         6         7         8         9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component:           1
+ 26.736  32.699   0.059  -0.001  -0.040   0.078  -0.001  -0.053
+ 32.699  39.992   0.072  -0.001  -0.049   0.095  -0.001  -0.064
+  0.059   0.072  -9.436   0.001  -0.010 -12.552   0.001  -0.013
+ -0.001  -0.001   0.001  -9.391   0.000   0.001 -12.491   0.001
+ -0.040  -0.049  -0.010   0.000  -9.444  -0.013   0.001 -12.563
+  0.078   0.095 -12.552   0.001  -0.013 -16.684   0.001  -0.017
+ -0.001  -0.001   0.001 -12.491   0.001   0.001 -16.602   0.001
+ -0.053  -0.064  -0.013   0.001 -12.563  -0.017   0.001 -16.699
+ total augmentation occupancy for first ion, spin component:           1
+ 16.309 -14.437  -9.031   0.089   6.355   4.024  -0.039  -2.880
+-14.437  13.923   7.645  -0.075  -5.410  -3.600   0.035   2.589
+ -9.031   7.645   8.123  -0.065   0.954  -3.668   0.042  -0.623
+  0.089  -0.075  -0.065   3.991  -0.047   0.042  -1.006   0.031
+  6.355  -5.410   0.954  -0.047   9.349  -0.624   0.031  -4.435
+  4.024  -3.600  -3.668   0.042  -0.624   1.693  -0.023   0.350
+ -0.039   0.035   0.042  -1.006   0.031  -0.023   0.254  -0.017
+ -2.880   2.589  -0.623   0.031  -4.435   0.350  -0.017   2.124
+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+    CHARGE:  cpu time    2.3607: real time    2.3666
+    FORLOC:  cpu time    0.3467: real time    0.3476
+    FORNL :  cpu time    0.4188: real time    0.4200
+    STRESS:  cpu time    6.8955: real time    6.9122
+    FORCOR:  cpu time    8.2739: real time    8.2938
+    FORHAR:  cpu time    2.4135: real time    2.4198
+    MIXING:  cpu time    0.8330: real time    0.8350
+    OFIELD:  cpu time    0.0001: real time    0.0001
+
+  FORCE on cell =-STRESS in cart. coord.  units (eV):
+  Direction    XX          YY          ZZ          XY          YZ          ZX
+  --------------------------------------------------------------------------------------
+  Alpha Z     0.09670     0.09670     0.09670
+  Ewald      44.43709   111.97467    90.97875    48.57095    -1.05568    -1.20702
+  Hartree   312.66211   364.44836   359.83992    10.84590    -0.21030    -0.23663
+  E(xc)     -72.99191   -72.83952   -72.99285     0.22421    -0.00560    -0.00579
+  Local    -643.16263  -754.02351  -737.27158   -44.88721     0.91799     1.06557
+  n-local   -42.68001   -41.36498   -42.37574     2.48098    -0.05873    -0.06449
+  augment     1.32366     1.05934     1.33191    -0.32385     0.00853     0.00826
+  Kinetic   398.16527   386.91763   397.59899   -18.18450     0.44415     0.47116
+  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
+  -------------------------------------------------------------------------------------
+  Total      -2.14971    -3.73130    -2.79389    -1.27352     0.04036     0.03106
+  in kB      -0.51025    -0.88566    -0.66316    -0.30228     0.00958     0.00737
+  external pressure =       -0.69 kB  Pullay stress =        0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+  energy-cutoff  :     1500.00
+  volume of cell :     6750.00
+      direct lattice vectors                 reciprocal lattice vectors
+    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
+     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
+     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667
+
+  length of vectors
+    30.000000000 15.000000000 15.000000000     0.033333333  0.066666667  0.066666667
+
+
+ FORCES acting on ions
+    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
+ -----------------------------------------------------------------------------------------------
+   -.468E+02 0.442E+02 -.434E+00   0.746E+02 -.847E+02 0.837E+00   -.285E+02 0.429E+02 -.435E+00   0.128E-03 -.208E-03 0.192E-05
+   -.741E+01 -.487E+02 0.190E-01   0.279E+02 0.930E+02 -.552E-01   -.216E+02 -.467E+02 0.512E-01   0.918E-04 0.193E-03 -.298E-06
+   -.305E+02 -.762E+02 0.127E+01   0.320E+02 0.800E+02 -.133E+01   -.228E+01 -.620E+01 0.103E+00   -.133E-04 -.819E-04 0.125E-05
+   0.808E+02 -.472E+01 -.462E+00   -.865E+02 0.507E+01 0.494E+00   0.728E+01 -.451E+00 -.394E-01   0.816E-04 -.217E-04 -.209E-06
+   0.230E+02 0.440E+02 -.664E+02   -.242E+02 -.465E+02 0.702E+02   0.173E+01 0.369E+01 -.552E+01   0.231E-04 0.490E-04 -.494E-04
+   0.227E+02 0.443E+02 0.663E+02   -.239E+02 -.469E+02 -.701E+02   0.171E+01 0.372E+01 0.552E+01   0.229E-04 0.492E-04 0.493E-04
+ -----------------------------------------------------------------------------------------------
+   0.417E+02 0.301E+01 0.320E+00   0.000E+00 0.213E-13 -.142E-13   -.417E+02 -.301E+01 -.320E+00   0.334E-03 -.211E-04 0.257E-05
+
+
+ POSITION                                       TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+      3.63802      1.57110      1.76000        -0.719072      2.472756     -0.030872
+     26.36198      1.57110      1.76000        -1.075376     -2.334989      0.015085
+      3.95828      2.55412      1.74392        -0.810143     -2.365156      0.038942
+      2.63613      1.66728      1.76493         1.525263     -0.107359     -0.008087
+     26.09174      0.99418      2.56104         0.545647      1.167904     -1.728483
+     26.09550      0.99080      0.96072         0.533680      1.166843      1.713414
+ -----------------------------------------------------------------------------------
+    total drift:                                0.000060     -0.000041     -0.000020
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+  ---------------------------------------------------
+  free  energy   TOTEN  =       -28.34083468 eV
+
+  energy  without entropy=      -28.34083468  energy(sigma->0) =      -28.34083468
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+    POTLOK:  cpu time    9.0386: real time    9.0662
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+     LOOP+:  cpu time  859.2600: real time  861.4263
+    4ORBIT:  cpu time    0.0000: real time    0.0000
+
+ total amount of memory used by VASP MPI-rank0  1504469. kBytes
+=======================================================================
+
+   base      :      30000. kBytes
+   nonl-proj :     199352. kBytes
+   fftplans  :     295613. kBytes
+   grid      :     965246. kBytes
+   one-center:         18. kBytes
+   wavefun   :      14240. kBytes
+
+
+
+ General timing and accounting informations for this job:
+ ========================================================
+
+                  Total CPU time used (sec):      877.816
+                            User time (sec):      847.517
+                          System time (sec):       30.300
+                         Elapsed time (sec):      880.605
+
+                   Maximum memory used (kb):     3453896.
+                   Average memory used (kb):           0.
+
+                          Minor page faults:       702128
+                          Major page faults:            7
+                 Voluntary context switches:        10645
diff --git a/docs/nb/try_dpdata.ipynb b/docs/nb/try_dpdata.ipynb
new file mode 100644
index 00000000..7dc225b4
--- /dev/null
+++ b/docs/nb/try_dpdata.ipynb
@@ -0,0 +1,73 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Try dpdata online"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import dpdata"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "system = dpdata.LabeledSystem(\"OUTCAR\", fmt=\"vasp/outcar\", type_map=[\"O\", \"H\"])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "system[\"energies\"]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "system[\"forces\"]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "system.to(\"lammps/lmp\", \"conf.lmp\", frame_idx=0)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "with open(\"conf.lmp\") as f:\n",
+    "    print(f.read())"
+   ]
+  }
+ ],
+ "metadata": {
+  "language_info": {
+   "name": "python"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/docs/rtd_environment.yml b/docs/rtd_environment.yml
new file mode 100644
index 00000000..2752fc1c
--- /dev/null
+++ b/docs/rtd_environment.yml
@@ -0,0 +1,6 @@
+name: dpdata
+channels:
+  - https://repo.mamba.pm/conda-forge
+dependencies:
+  - pip:
+    - ..[docs]
diff --git a/docs/try_dpdata.rst b/docs/try_dpdata.rst
new file mode 100644
index 00000000..fba69153
--- /dev/null
+++ b/docs/try_dpdata.rst
@@ -0,0 +1,4 @@
+Try dpdata online
+=================
+
+.. retrolite:: nb/try_dpdata.ipynb
diff --git a/dpdata/__init__.py b/dpdata/__init__.py
index 036643c0..dd853697 100644
--- a/dpdata/__init__.py
+++ b/dpdata/__init__.py
@@ -1,3 +1,16 @@
+# monty needs lzma
+# See https://github.com/pandas-dev/pandas/pull/27882
+try:
+    import lzma  # noqa: F401
+except ImportError:
+
+    class fakemodule:
+        pass
+
+    import sys
+
+    sys.modules["lzma"] = fakemodule
+
 from . import lammps, md, vasp
 from .system import LabeledSystem, MultiSystems, System
 
diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py
index db910fc7..346120c4 100644
--- a/dpdata/abacus/relax.py
+++ b/dpdata/abacus/relax.py
@@ -2,7 +2,15 @@
 
 import numpy as np
 
-from .scf import bohr2ang, get_cell, get_coords, get_geometry_in, kbar2evperang3
+from .scf import (
+    bohr2ang,
+    collect_force,
+    collect_stress,
+    get_cell,
+    get_coords,
+    get_geometry_in,
+    kbar2evperang3,
+)
 
 # Read in geometries from an ABACUS RELAX(CELL-RELAX) trajectory in OUT.XXXX/runnning_relax/cell-relax.log.
 
@@ -40,8 +48,6 @@ def get_coords_from_log(loglines, natoms):
     energy = []
     cells = []
     coords = []
-    force = []
-    stress = []
     coord_direct = []  # if the coordinate is direct type or not
 
     for i in range(len(loglines)):
@@ -91,18 +97,8 @@ def get_coords_from_log(loglines, natoms):
             # get the energy of current structure
             energy.append(float(line.split()[-2]))
 
-        elif line[4:15] == "TOTAL-FORCE":
-            force.append([])
-            for j in range(5, 5 + natoms):
-                force[-1].append(
-                    list(map(lambda x: float(x), loglines[i + j].split()[1:4]))
-                )
-        elif line[1:13] == "TOTAL-STRESS":
-            stress.append([])
-            for j in range(4, 7):
-                stress[-1].append(
-                    list(map(lambda x: float(x), loglines[i + j].split()[0:3]))
-                )
+    force = collect_force(loglines)
+    stress = collect_stress(loglines)
 
     # delete last structures which has no energy
     while len(energy) < len(coords):
@@ -158,10 +154,13 @@ def get_coords_from_log(loglines, natoms):
     cells *= bohr2ang
     coords *= bohr2ang
 
-    virial = np.zeros([len(cells), 3, 3])
-    for i in range(len(cells)):
-        volume = np.linalg.det(cells[i, :, :].reshape([3, 3]))
-        virial[i] = stress[i] * kbar2evperang3 * volume
+    if len(stress) > 0:
+        virial = np.zeros([len(cells), 3, 3])
+        for i in range(len(cells)):
+            volume = np.linalg.det(cells[i, :, :].reshape([3, 3]))
+            virial[i] = stress[i] * kbar2evperang3 * volume
+    else:
+        virial = None
 
     return energy, cells, coords, force, stress, virial
 
@@ -203,7 +202,8 @@ def get_frame(fname):
     data["coords"] = coords
     data["energies"] = energy
     data["forces"] = force
-    data["virials"] = virial
+    if isinstance(virial, np.ndarray):
+        data["virials"] = virial
     data["stress"] = stress
     data["orig"] = np.zeros(3)
 
diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py
index fbd658b4..11f8e411 100644
--- a/dpdata/abacus/scf.py
+++ b/dpdata/abacus/scf.py
@@ -1,5 +1,6 @@
 import os
 import re
+import warnings
 
 import numpy as np
 
@@ -123,33 +124,79 @@ def get_energy(outlines):
     return Etot, False
 
 
-def get_force(outlines, natoms):
+def collect_force(outlines):
     force = []
-    force_inlines = get_block(
-        outlines, "TOTAL-FORCE (eV/Angstrom)", skip=4, nlines=np.sum(natoms)
-    )
-    if force_inlines is None:
-        print(
-            "TOTAL-FORCE (eV/Angstrom) is not found in OUT.XXX/running_scf.log. May be you haven't set 'cal_force 1' in the INPUT."
-        )
+    for i, line in enumerate(outlines):
+        if "TOTAL-FORCE (eV/Angstrom)" in line:
+            value_pattern = re.compile(
+                r"^\s*[A-Z][a-z]?[1-9][0-9]*\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s*$"
+            )
+            j = i
+            # find the first line of force
+            noforce = False
+            while not value_pattern.match(outlines[j]):
+                j += 1
+                if (
+                    j >= i + 10
+                ):  # if can not find the first line of force in 10 lines, then stop
+                    warnings.warn("Warning: can not find the first line of force")
+                    noforce = True
+                    break
+            if noforce:
+                break
+
+            force.append([])
+            while value_pattern.match(outlines[j]):
+                force[-1].append([float(ii) for ii in outlines[j].split()[1:4]])
+                j += 1
+    return force  # only return the last force
+
+
+def get_force(outlines, natoms):
+    force = collect_force(outlines)
+    if len(force) == 0:
         return [[]]
-    for line in force_inlines:
-        force.append([float(f) for f in line.split()[1:4]])
-    force = np.array(force)
-    return force
+    else:
+        return np.array(force[-1])  # only return the last force
 
 
-def get_stress(outlines):
+def collect_stress(outlines):
     stress = []
-    stress_inlines = get_block(outlines, "TOTAL-STRESS (KBAR)", skip=3, nlines=3)
-    if stress_inlines is None:
-        return None
-    for line in stress_inlines:
-        stress.append([float(f) for f in line.split()])
-    stress = np.array(stress) * kbar2evperang3
+    for i, line in enumerate(outlines):
+        if "TOTAL-STRESS (KBAR)" in line:
+            value_pattern = re.compile(
+                r"^\s*[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s*$"
+            )
+            j = i
+            nostress = False
+            while not value_pattern.match(outlines[j]):
+                j += 1
+                if (
+                    j >= i + 10
+                ):  # if can not find the first line of stress in 10 lines, then stop
+                    warnings.warn("Warning: can not find the first line of stress")
+                    nostress = True
+                    break
+            if nostress:
+                break
+
+            stress.append([])
+            while value_pattern.match(outlines[j]):
+                stress[-1].append(
+                    list(map(lambda x: float(x), outlines[j].split()[0:3]))
+                )
+                j += 1
     return stress
 
 
+def get_stress(outlines):
+    stress = collect_stress(outlines)
+    if len(stress) == 0:
+        return None
+    else:
+        return np.array(stress[-1]) * kbar2evperang3  # only return the last stress
+
+
 def get_frame(fname):
     data = {
         "atom_names": [],
diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py
index ef058828..279ce55e 100644
--- a/dpdata/amber/md.py
+++ b/dpdata/amber/md.py
@@ -2,7 +2,7 @@
 import re
 
 import numpy as np
-from scipy.io import netcdf
+from scipy.io import netcdf_file
 
 from dpdata.amber.mask import pick_by_amber_mask
 from dpdata.unit import EnergyConversion
@@ -77,7 +77,7 @@ def read_amber_traj(
         for ii in use_element_symbols:
             amber_types[ii] = symbols[atomic_number[ii]]
 
-    with netcdf.netcdf_file(nc_file, "r") as f:
+    with netcdf_file(nc_file, "r") as f:
         coords = np.array(f.variables["coordinates"][:])
         cell_lengths = np.array(f.variables["cell_lengths"][:])
         cell_angles = np.array(f.variables["cell_angles"][:])
@@ -92,7 +92,7 @@ def read_amber_traj(
             raise RuntimeError("Unsupported cells")
 
     if labeled:
-        with netcdf.netcdf_file(mdfrc_file, "r") as f:
+        with netcdf_file(mdfrc_file, "r") as f:
             forces = np.array(f.variables["forces"][:])
 
         # load energy from mden_file or mdout_file
diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py
index 0b08c51e..0c8df6d7 100644
--- a/dpdata/cp2k/output.py
+++ b/dpdata/cp2k/output.py
@@ -76,12 +76,14 @@ def __next__(self):
     def get_log_block_generator(self):
         lines = []
         delimiter_flag = False
+        yield_flag = False
         while True:
             line = self.log_file_object.readline()
             if line:
                 lines.append(line)
                 if any(p.match(line) for p in delimiter_patterns):
                     if delimiter_flag is True:
+                        yield_flag = True
                         yield lines
                         lines = []
                         delimiter_flag = False
@@ -91,17 +93,23 @@ def get_log_block_generator(self):
                         if any(p.match(line) for p in avail_patterns):
                             delimiter_flag = True
             else:
+                if not yield_flag:
+                    raise StopIteration("None of the delimiter patterns are matched")
                 break
         if delimiter_flag is True:
             raise RuntimeError("This file lacks some content, please check")
 
     def get_xyz_block_generator(self):
         p3 = re.compile(r"^\s*(\d+)\s*")
+        yield_flag = False
         while True:
             line = self.xyz_file_object.readline()
             if not line:
+                if not yield_flag:
+                    raise StopIteration("None of the xyz patterns are matched")
                 break
             if p3.match(line):
+                yield_flag = True
                 atom_num = int(p3.match(line).group(1))
                 lines = []
                 lines.append(line)
diff --git a/dpdata/deepmd/hdf5.py b/dpdata/deepmd/hdf5.py
index f2ee9c8a..0bae0694 100644
--- a/dpdata/deepmd/hdf5.py
+++ b/dpdata/deepmd/hdf5.py
@@ -1,8 +1,12 @@
 """Utils for deepmd/hdf5 format."""
+from __future__ import annotations
+
 import warnings
-from typing import Optional, Union
 
-import h5py
+try:
+    import h5py
+except ImportError:
+    pass
 import numpy as np
 from wcmatch.glob import globfilter
 
@@ -12,9 +16,9 @@
 
 
 def to_system_data(
-    f: Union[h5py.File, h5py.Group],
+    f: h5py.File | h5py.Group,
     folder: str,
-    type_map: Optional[list] = None,
+    type_map: list | None = None,
     labels: bool = True,
 ):
     """Load a HDF5 file.
@@ -151,7 +155,7 @@ def to_system_data(
 
 
 def dump(
-    f: Union[h5py.File, h5py.Group],
+    f: h5py.File | h5py.Group,
     folder: str,
     data: dict,
     set_size=5000,
diff --git a/dpdata/deepmd/mixed.py b/dpdata/deepmd/mixed.py
index e8abce21..0d0ad89d 100644
--- a/dpdata/deepmd/mixed.py
+++ b/dpdata/deepmd/mixed.py
@@ -46,6 +46,17 @@ def _load_set(folder, nopbc: bool):
 def to_system_data(folder, type_map=None, labels=True):
     # data is empty
     data = load_type(folder)
+    old_type_map = data["atom_names"].copy()
+    if type_map is not None:
+        assert isinstance(type_map, list)
+        missing_type = [i for i in old_type_map if i not in type_map]
+        assert (
+            not missing_type
+        ), f"These types are missing in selected type_map: {missing_type} !"
+        index_map = np.array([type_map.index(i) for i in old_type_map])
+        data["atom_names"] = type_map.copy()
+    else:
+        index_map = None
     data["orig"] = np.zeros([3])
     if os.path.isfile(os.path.join(folder, "nopbc")):
         data["nopbc"] = True
@@ -63,7 +74,12 @@ def to_system_data(folder, type_map=None, labels=True):
         nframes = np.reshape(cells, [-1, 3, 3]).shape[0]
         all_cells.append(np.reshape(cells, [nframes, 3, 3]))
         all_coords.append(np.reshape(coords, [nframes, -1, 3]))
-        all_real_atom_types.append(np.reshape(real_atom_types, [nframes, -1]))
+        if index_map is None:
+            all_real_atom_types.append(np.reshape(real_atom_types, [nframes, -1]))
+        else:
+            all_real_atom_types.append(
+                np.reshape(index_map[real_atom_types], [nframes, -1])
+            )
         if eners is not None:
             eners = np.reshape(eners, [nframes])
         if labels:
diff --git a/dpdata/plugins/cp2k.py b/dpdata/plugins/cp2k.py
index 1f09adae..162098f7 100644
--- a/dpdata/plugins/cp2k.py
+++ b/dpdata/plugins/cp2k.py
@@ -4,29 +4,48 @@
 from dpdata.cp2k.output import Cp2kSystems
 from dpdata.format import Format
 
+string_warning = """
+Hi, you got an error from dpdata,
+please check if your cp2k files include full information,
+otherwise its version is not supported by dpdata.
+Try use dpdata plugin from cp2kdata package,
+for details, please refer to
+https://robinzyb.github.io/cp2kdata/
+"""
+
 
 @Format.register("cp2k/aimd_output")
 class CP2KAIMDOutputFormat(Format):
     def from_labeled_system(self, file_name, restart=False, **kwargs):
         xyz_file = sorted(glob.glob(f"{file_name}/*pos*.xyz"))[0]
         log_file = sorted(glob.glob(f"{file_name}/*.log"))[0]
-        return tuple(Cp2kSystems(log_file, xyz_file, restart))
+        try:
+            return tuple(Cp2kSystems(log_file, xyz_file, restart))
+        except (StopIteration, RuntimeError) as e:
+            # StopIteration is raised when pattern match is failed
+            raise PendingDeprecationWarning(string_warning) from e
 
 
 @Format.register("cp2k/output")
 class CP2KOutputFormat(Format):
     def from_labeled_system(self, file_name, restart=False, **kwargs):
-        data = {}
-        (
-            data["atom_names"],
-            data["atom_numbs"],
-            data["atom_types"],
-            data["cells"],
-            data["coords"],
-            data["energies"],
-            data["forces"],
-            tmp_virial,
-        ) = dpdata.cp2k.output.get_frames(file_name)
-        if tmp_virial is not None:
-            data["virials"] = tmp_virial
-        return data
+        try:
+            data = {}
+            (
+                data["atom_names"],
+                data["atom_numbs"],
+                data["atom_types"],
+                data["cells"],
+                data["coords"],
+                data["energies"],
+                data["forces"],
+                tmp_virial,
+            ) = dpdata.cp2k.output.get_frames(file_name)
+            if tmp_virial is not None:
+                data["virials"] = tmp_virial
+            return data
+        # TODO: in the future, we should add exact error type here
+        # TODO: when pattern match is failed
+        # TODO: For now just use RuntimeError as a placeholder.
+        except RuntimeError as e:
+            raise PendingDeprecationWarning(string_warning) from e
diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py
index 6953aba5..9daadcf3 100644
--- a/dpdata/plugins/deepmd.py
+++ b/dpdata/plugins/deepmd.py
@@ -1,7 +1,11 @@
+from __future__ import annotations
+
 import os
-from typing import List, Optional, Union
 
-import h5py
+try:
+    import h5py
+except ImportError:
+    pass
 import numpy as np
 
 import dpdata
@@ -170,8 +174,8 @@ class DeePMDHDF5Format(Format):
 
     def _from_system(
         self,
-        file_name: Union[str, h5py.Group, h5py.File],
-        type_map: List[str],
+        file_name: str | (h5py.Group | h5py.File),
+        type_map: list[str],
         labels: bool,
     ):
         """Convert HDF5 file to System or LabeledSystem data.
@@ -214,8 +218,8 @@ def _from_system(
 
     def from_system(
         self,
-        file_name: Union[str, h5py.Group, h5py.File],
-        type_map: Optional[List[str]] = None,
+        file_name: str | (h5py.Group | h5py.File),
+        type_map: list[str] | None = None,
         **kwargs,
     ) -> dict:
         """Convert HDF5 file to System data.
@@ -244,8 +248,8 @@ def from_system(
 
     def from_labeled_system(
         self,
-        file_name: Union[str, h5py.Group, h5py.File],
-        type_map: Optional[List[str]] = None,
+        file_name: str | (h5py.Group | h5py.File),
+        type_map: list[str] | None = None,
         **kwargs,
     ) -> dict:
         """Convert HDF5 file to LabeledSystem data.
@@ -275,7 +279,7 @@ def from_labeled_system(
     def to_system(
         self,
         data: dict,
-        file_name: Union[str, h5py.Group, h5py.File],
+        file_name: str | (h5py.Group | h5py.File),
         set_size: int = 5000,
         comp_prec: np.dtype = np.float64,
         **kwargs,
@@ -331,7 +335,7 @@ def from_multi_systems(self, directory: str, **kwargs) -> h5py.Group:
                 yield f[ff]
 
     def to_multi_systems(
-        self, formulas: List[str], directory: str, **kwargs
+        self, formulas: list[str], directory: str, **kwargs
     ) -> h5py.Group:
         """Generate HDF5 groups, which will be passed to `to_system`.
 
diff --git a/dpdata/system.py b/dpdata/system.py
index 8af8e4a5..a75e0e88 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -1,6 +1,8 @@
 # %%
 import glob
+import hashlib
 import os
+import warnings
 from copy import deepcopy
 from typing import Any, Dict, Optional, Tuple, Union
 
@@ -18,7 +20,13 @@
 from dpdata.driver import Driver, Minimizer
 from dpdata.format import Format
 from dpdata.plugin import Plugin
-from dpdata.utils import add_atom_names, elements_index_map, remove_pbc, sort_atom_names
+from dpdata.utils import (
+    add_atom_names,
+    elements_index_map,
+    remove_pbc,
+    sort_atom_names,
+    utf8len,
+)
 
 
 def load_format(fmt):
@@ -561,6 +569,42 @@ def uniq_formula(self):
             ]
         )
 
+    @property
+    def short_formula(self) -> str:
+        """Return the short formula of this system. Elements with zero number
+        will be removed.
+        """
+        return "".join(
+            [
+                f"{symbol}{numb}"
+                for symbol, numb in zip(
+                    self.data["atom_names"], self.data["atom_numbs"]
+                )
+                if numb
+            ]
+        )
+
+    @property
+    def formula_hash(self) -> str:
+        """Return the hash of the formula of this system."""
+        return hashlib.sha256(self.formula.encode("utf-8")).hexdigest()
+
+    @property
+    def short_name(self) -> str:
+        """Return the short name of this system (no more than 255 bytes), in
+        the following order:
+            - formula
+            - short_formula
+            - formula_hash.
+        """
+        formula = self.formula
+        if utf8len(formula) <= 255:
+            return formula
+        short_formula = self.short_formula
+        if utf8len(short_formula) <= 255:
+            return short_formula
+        return self.formula_hash
+
     def extend(self, systems):
         """Extend a system list to this system.
 
@@ -708,11 +752,7 @@ def replace(self, initial_atom_type, end_atom_type, replace_num):
 
         if replace_num > max_replace_num:
             raise RuntimeError(
-                "not enough {initial_atom_type} atom, only {max_replace_num} available, less than {replace_num}.Please check.".format(
-                    initial_atom_type=initial_atom_type,
-                    max_replace_num=max_replace_num,
-                    replace_num=replace_num,
-                )
+                f"not enough {initial_atom_type} atom, only {max_replace_num} available, less than {replace_num}.Please check."
             )
 
         may_replace_indices = [
@@ -963,7 +1003,16 @@ def register_data_type(cls, *data_type: Tuple[DataType]):
         *data_type : tuple[DataType]
             data type to be regiestered
         """
-        cls.DTYPES = cls.DTYPES + tuple(data_type)
+        all_dtypes = cls.DTYPES + tuple(data_type)
+        dtypes_dict = {}
+        for dt in all_dtypes:
+            if dt.name in dtypes_dict:
+                warnings.warn(
+                    f"Data type {dt.name} is registered twice; only the newly registered one will be used.",
+                    UserWarning,
+                )
+            dtypes_dict[dt.name] = dt
+        cls.DTYPES = tuple(dtypes_dict.values())
 
 
 def get_cell_perturb_matrix(cell_pert_fraction):
@@ -1237,7 +1286,9 @@ def from_fmt_obj(self, fmtobj, directory, labeled=True, **kwargs):
     def to_fmt_obj(self, fmtobj, directory, *args, **kwargs):
         if not isinstance(fmtobj, dpdata.plugins.deepmd.DeePMDMixedFormat):
             for fn, ss in zip(
-                fmtobj.to_multi_systems(self.systems.keys(), directory, **kwargs),
+                fmtobj.to_multi_systems(
+                    [ss.short_name for ss in self.systems.values()], directory, **kwargs
+                ),
                 self.systems.values(),
             ):
                 ss.to_fmt_obj(fmtobj, fn, *args, **kwargs)
diff --git a/dpdata/utils.py b/dpdata/utils.py
index da726179..cf4a109e 100644
--- a/dpdata/utils.py
+++ b/dpdata/utils.py
@@ -99,3 +99,8 @@ def uniq_atom_names(data):
         sum(ii == data["atom_types"]) for ii in range(len(data["atom_names"]))
     ]
     return data
+
+
+def utf8len(s: str) -> int:
+    """Return the byte length of a string."""
+    return len(s.encode("utf-8"))
diff --git a/pyproject.toml b/pyproject.toml
index 087d6ff9..bca3e2d3 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -55,6 +55,8 @@ docs = [
     'deepmodeling-sphinx>=0.1.1',
     'sphinx-argparse',
     'rdkit',
+    'jupyterlite-sphinx',
+    'jupyterlite-xeus-python',
 ]
 
 [tool.setuptools.packages.find]


Test patch:
diff --git a/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress
new file mode 100644
index 00000000..a77e71aa
--- /dev/null
+++ b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress
@@ -0,0 +1,1397 @@
+                                                                                     
+                              ABACUS v3.3.4
+
+               Atomic-orbital Based Ab-initio Computation at UStc                    
+
+                     Website: http://abacus.ustc.edu.cn/                             
+               Documentation: https://abacus.deepmodeling.com/                       
+                  Repository: https://github.com/abacusmodeling/abacus-develop       
+                              https://github.com/deepmodeling/abacus-develop         
+                      Commit: e0530a7ae (Tue Sep 19 10:10:45 2023 +0800)
+
+    Start Time is Tue Oct 10 14:36:36 2023
+                                                                                     
+ ------------------------------------------------------------------------------------
+
+ READING GENERAL INFORMATION
+                           global_out_dir = OUT.ABACUS/
+                           global_in_card = INPUT
+                               pseudo_dir = 
+                              orbital_dir = 
+                                    DRANK = 1
+                                    DSIZE = 2
+                                   DCOLOR = 1
+                                    GRANK = 1
+                                    GSIZE = 1
+ The esolver type has been set to : ksdft_lcao
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading atom information in unitcell:                              |
+ | From the input file and the structure file we know the number of   |
+ | different elments in this unitcell, then we list the detail        |
+ | information for each element, especially the zeta and polar atomic |
+ | orbital number for each element. The total atom number is counted. |
+ | We calculate the nearest atom distance for each atom and show the  |
+ | Cartesian and Direct coordinates for each atom. We list the file   |
+ | address for atomic orbitals. The volume and the lattice vectors    |
+ | in real and reciprocal space is also shown.                        |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+ READING UNITCELL INFORMATION
+                                    ntype = 1
+                  lattice constant (Bohr) = 15
+              lattice constant (Angstrom) = 7.93766
+
+ READING ATOM TYPE 1
+                               atom label = Si
+                      L=0, number of zeta = 2
+                      L=1, number of zeta = 2
+                      L=2, number of zeta = 1
+             number of atom for this type = 2
+
+                        TOTAL ATOM NUMBER = 2
+
+ CARTESIAN COORDINATES ( UNIT = 15 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1                   0                   0                   0                   0                   0                   0                   0
+     tauc_Si2      0.280000000001                   0                   0                   0                   0                   0                   0
+
+
+                          Volume (Bohr^3) = 3375
+                             Volume (A^3) = 500.122803248
+
+ Lattice vectors: (Cartesian coordinate: in unit of a_0)
+                   +1                  +0                  +0
+                   +0                  +1                  +0
+                   +0                  +0                  +1
+ Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+                   +1                  -0                  +0
+                   -0                  +1                  -0
+                   +0                  -0                  +1
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading pseudopotentials files:                                    |
+ | The pseudopotential file is in UPF format. The 'NC' indicates that |
+ | the type of pseudopotential is 'norm conserving'. Functional of    |
+ | exchange and correlation is decided by 4 given parameters in UPF   |
+ | file.  We also read in the 'core correction' if there exists.      |
+ | Also we can read the valence electrons number and the maximal      |
+ | angular momentum used in this pseudopotential. We also read in the |
+ | trail wave function, trail atomic density and local-pseudopotential|
+ | on logrithmic grid. The non-local pseudopotential projector is also|
+ | read in if there is any.                                           |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is Si.pz-vbc.UPF
+                     pseudopotential type = NC
+          exchange-correlation functional = PZ
+                 nonlocal core correction = 0
+                        valence electrons = 4
+                                     lmax = 1
+                           number of zeta = 2
+                     number of projectors = 2
+                           L of projector = 0
+                           L of projector = 1
+     initial pseudo atomic orbital number = 8
+                                   NLOCAL = 26
+
+ Warning_Memory_Consuming allocated:  FFT::grid 5.6953125 MB
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup plane waves of charge/potential:                             |
+ | Use the energy cutoff and the lattice vectors to generate the      |
+ | dimensions of FFT grid. The number of FFT grid on each processor   |
+ | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
+ | different for charege/potential and wave functions. We also set    |
+ | the 'sticks' for the parallel of FFT. The number of plane waves    |
+ | is 'npw' in each processor.                                        |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP THE PLANE WAVE BASIS
+ energy cutoff for charge/potential (unit:Ry) = 200
+            fft grid for charge/potential = [ 72, 72, 72 ]
+                        fft grid division = [ 4, 4, 4 ]
+        big fft grid for charge/potential = [ 18, 18, 18 ]
+                                     nbxx = 2916
+                                     nrxx = 186624
+
+ SETUP PLANE WAVES FOR CHARGE/POTENTIAL
+                    number of plane waves = 161235
+                         number of sticks = 3577
+
+ PARALLEL PW FOR CHARGE/POTENTIAL
+     PROC   COLUMNS(POT)             PW
+        1           1789          80617
+        2           1788          80618
+ --------------- sum -------------------
+        2           3577         161235
+                            number of |g| = 951
+                                  max |g| = 1139
+                                  min |g| = 0
+
+ SETUP THE ELECTRONS NUMBER
+            electron number of element Si = 4
+      total electron number of element Si = 8
+            AUTOSET number of electrons:  = 8
+ DONE : SETUP UNITCELL Time : 0.0676418824696 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup K-points                                                     |
+ | We setup the k-points according to input parameters.               |
+ | The reduced k-points are set according to symmetry operations.     |
+ | We treat the spin as another set of k-points.                      |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP K-POINTS
+                                    nspin = 1
+                   Input type of k points = Monkhorst-Pack(Gamma)
+                                   nkstot = 1
+                               nkstot_ibz = 1
+      IBZ             DirectX             DirectY             DirectZ              Weight    ibz2bz
+        1                   0                   0                   0                   1         0
+                               nkstot now = 1
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   1
+
+           k-point number in this process = 1
+       minimum distributed K point number = 1
+
+  KPOINTS         CARTESIAN_X         CARTESIAN_Y         CARTESIAN_Z              WEIGHT
+        1                   0                   0                   0                   2
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   2
+ DONE : INIT K-POINTS Time : 0.0679309559782 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup plane waves of wave functions:                               |
+ | Use the energy cutoff and the lattice vectors to generate the      |
+ | dimensions of FFT grid. The number of FFT grid on each processor   |
+ | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
+ | different for charege/potential and wave functions. We also set    |
+ | the 'sticks' for the parallel of FFT. The number of plane wave of  |
+ | each k-point is 'npwk[ik]' in each processor                       |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP PLANE WAVES FOR WAVE FUNCTIONS
+     energy cutoff for wavefunc (unit:Ry) = 50
+              fft grid for wave functions = [ 72, 72, 72 ]
+                    number of plane waves = 20005
+                         number of sticks = 885
+
+ PARALLEL PW FOR WAVE FUNCTIONS
+     PROC   COLUMNS(POT)             PW
+        1            443          10003
+        2            442          10002
+ --------------- sum -------------------
+        2            885          20005
+ DONE : INIT PLANEWAVE Time : 0.0725195150735 (SEC)
+
+                           occupied bands = 4
+                                   NLOCAL = 26
+                                   NBANDS = 16
+                                   NBANDS = 16
+
+ READING ORBITAL FILE NAMES FOR LCAO
+ orbital file: ../../../tests/PP_ORB/./Si_lda_8.0au_50Ry_2s2p1d
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup numerical orbitals:                                          |
+ | This part setup: numerical atomic orbitals, non-local projectors   |
+ | and neutral potential (1D). The atomic orbitals information        |
+ | including the radius, angular momentum and zeta number.            |
+ | The neutral potential is the sum of local part of pseudopotential  |
+ | and potential given by atomic charge, they will cancel out beyond  |
+ | a certain radius cutoff, because the Z/r character.                |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL
+                        delta k  (1/Bohr) = 0.01
+                        delta r    (Bohr) = 0.01
+                        dr_uniform (Bohr) = 0.001
+                        rmax       (Bohr) = 30
+                                    kmesh = 711
+      ORBITAL  L  N      nr      dr    RCUT  CHECK_UNIT    NEW_UNIT
+            1  0  0     801    0.01       8           1           1
+            2  0  1     801    0.01       8           1           1
+            3  1  0     801    0.01       8           1           1
+            4  1  1     801    0.01       8           1           1
+            5  2  0     801    0.01       8           1           1
+ SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
+ max number of nonlocal projetors among all species is 2
+
+ SETUP THE DIVISION OF H/S MATRIX
+ divide the H&S matrix using 2D block algorithms.
+                                     nb2d = 1
+               global2local_row dimension = 26
+               global2local_col dimension = 26
+                                     nloc = 338
+
+ -------------------------------------------
+ STEP OF RELAXATION : 1
+ -------------------------------------------
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16
+         searching radius unit is (Bohr)) = 15
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 0
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+                                     pnum = 1
+                                     prow = 0
+                                     pcol = 1
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+receiver_size is 676 ; receiver_size of each process is:
+338 338 
+sender_size is 676 ; sender_size of each process is:
+338 338 
+                                 init_chg = atomic
+ DONE : INIT SCF Time : 0.288423 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+--------------AUTO-SET---------------
+      Autoset mixing_beta to 0.7
+      Autoset mixing_gg0 to 0
+-------------------------------------
+
+ Warning_Memory_Consuming allocated:  ChgMix::Rrho 11.3906 MB
+
+ Warning_Memory_Consuming allocated:  ChgMix::dRrho 9.9668 MB
+
+ Warning_Memory_Consuming allocated:  ChgMix::drho 9.9668 MB
+
+ Density error is 0.180751569625
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2013293385      -206.8246961780
+E_Harris         -15.2425400057      -207.3853960707
+E_Fermi           -0.3598643762        -4.8962060240
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.156065124268
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2013815120      -206.8254060345
+E_Harris         -14.9858718979      -203.8932473090
+E_Fermi           -0.2889518174        -3.9313911636
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.126809290852
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2150325554      -207.0111380095
+E_Harris         -15.2614471843      -207.6426414320
+E_Fermi           -0.2916013792        -3.9674403015
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0297310465632
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2172217249      -207.0409231882
+E_Harris         -15.2632171873      -207.6667235583
+E_Fermi           -0.2994278914        -4.0739254636
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0204748350332
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2174675539      -207.0442678629
+E_Harris         -15.2150578457      -207.0114821006
+E_Fermi           -0.2979257327        -4.0534875459
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00358291298089
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175843784      -207.0458573417
+E_Harris         -15.2144099768      -207.0026673922
+E_Fermi           -0.2980888472        -4.0557068323
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000137852108918
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868493      -207.0458909609
+E_Harris         -15.2179842616      -207.0512980320
+E_Fermi           -0.2980849031        -4.0556531704
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000156704082002
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868470      -207.0458909294
+E_Harris         -15.2175271722      -207.0450790117
+E_Fermi           -0.2980751674        -4.0555207089
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000113776248293
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868415      -207.0458908541
+E_Harris         -15.2176057193      -207.0461476993
+E_Fermi           -0.2980749477        -4.0555177197
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 6.11456847146e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868445      -207.0458908947
+E_Harris         -15.2176033874      -207.0461159728
+E_Fermi           -0.2980747991        -4.0555156977
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 3.79671375115e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868445      -207.0458908949
+E_Harris         -15.2175858517      -207.0458773876
+E_Fermi           -0.2980747945        -4.0555156356
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=  12--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 2.1688243861e-09
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2175868445      -207.0458908947
+E_KS(sigma->0)       -15.2099423108      -206.9418816778
+E_Harris             -15.2175874535      -207.0458991809
+E_band                -4.0123371539       -54.5906475901
+E_one_elec           -15.2862509583      -207.9801140907
+E_Hartree              8.3645248223       113.8051986462
+E_xc                  -4.1857282910       -56.9497550371
+E_Ewald               -4.0948433501       -55.7132019794
+E_entropy(-TS)        -0.0152890674        -0.2080184337
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2980747965        -4.0555156632
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.04589089 eV
+ EFERMI = -4.0555156632 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws)
+       1       -11.4912        2.00000
+       2       -7.60755        2.00000
+       3       -4.11584        1.46935
+       4       -4.08812        1.26533
+       5       -4.08812        1.26533
+       6       -1.05823        0.00000
+       7       -1.05823        0.00000
+       8        3.33208        0.00000
+       9        4.05667        0.00000
+      10        5.18172        0.00000
+      11        6.86533        0.00000
+      12        6.86533        0.00000
+      13        8.35917        0.00000
+      14        8.52401        0.00000
+      15        8.52822        0.00000
+      16        8.81287        0.00000
+
+ correction force for each atom along direction 1 is 2.15933e-05
+ correction force for each atom along direction 2 is 2.27115e-16
+ correction force for each atom along direction 3 is -2.17812e-16
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+      Si1         -0.29898121                   0                   0
+      Si2         +0.29898121                   0                   0
+
+ Relaxation is not converged yet!
+
+ CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+     tauc_Si2      0.281883309397       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+
+
+ -------------------------------------------
+ STEP OF RELAXATION : 2
+ -------------------------------------------
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+ NEW-OLD atomic charge density approx. for the potential !
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8.00
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16.0
+         searching radius unit is (Bohr)) = 15.0
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 26
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+                                     pnum = 1
+                                     prow = 0
+                                     pcol = 1
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+receiver_size is 676 ; receiver_size of each process is:
+338 338 
+sender_size is 676 ; sender_size of each process is:
+338 338 
+ DONE : INIT SCF Time : 2.74642 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0168954682260
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175193830      -207.0449730344
+E_Harris         -15.2179258264      -207.0505029798
+E_Fermi           -0.2961807207        -4.0297454387
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0518353196815
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2172250690      -207.0409686875
+E_Harris         -15.2216102024      -207.1006314869
+E_Fermi           -0.2971601847        -4.0430717302
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00105868740176
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178444267      -207.0493954808
+E_Harris         -15.2054770305      -206.8811284235
+E_Fermi           -0.2968921352        -4.0394247300
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00100940956423
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178436236      -207.0493845539
+E_Harris         -15.2179619963      -207.0509950967
+E_Fermi           -0.2968425171        -4.0387496416
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000251820456033
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448391      -207.0494010914
+E_Harris         -15.2181672624      -207.0537878854
+E_Fermi           -0.2968538269        -4.0389035193
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 7.94322566771e-05
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448951      -207.0494018540
+E_Harris         -15.2179378285      -207.0506662780
+E_Fermi           -0.2968736543        -4.0391732848
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 1.96701255220e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448967      -207.0494018751
+E_Harris         -15.2178128580      -207.0489659664
+E_Fermi           -0.2968701291        -4.0391253214
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 6.23610651249e-07
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448967      -207.0494018753
+E_Harris         -15.2178453059      -207.0494074433
+E_Fermi           -0.2968701680        -4.0391258508
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   9--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 2.92360923727e-08
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2178448967      -207.0494018751
+E_KS(sigma->0)       -15.2102395884      -206.9459263474
+E_Harris             -15.2178450198      -207.0494035507
+E_band                -4.0037521939       -54.4738432173
+E_one_elec           -15.2087341393      -206.9254436611
+E_Hartree              8.3269389515       113.2938166390
+E_xc                  -4.1809665876       -56.8849687391
+E_Ewald               -4.1398725048       -56.3258550587
+E_entropy(-TS)        -0.0152106166        -0.2069510553
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2968701786        -4.0391259950
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.04940188 eV
+ EFERMI = -4.0391259950 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws)
+       1       -11.4492        2.00000
+       2       -7.62228        2.00000
+       3       -4.10453        1.50341
+       4       -4.06956        1.24829
+       5       -4.06956        1.24829
+       6       -1.08365        0.00000
+       7       -1.08365        0.00000
+       8        3.26511        0.00000
+       9        4.05898        0.00000
+      10        5.18262        0.00000
+      11        6.89860        0.00000
+      12        6.89860        0.00000
+      13        8.35639        0.00000
+      14        8.54894        0.00000
+      15        8.55303        0.00000
+      16        8.78009        0.00000
+
+ correction force for each atom along direction 1 is 5.02305e-05
+ correction force for each atom along direction 2 is -4.05967e-15
+ correction force for each atom along direction 3 is -3.16091e-15
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+      Si1         -0.16990488                   0                   0
+      Si2         +0.16990488                   0                   0
+
+ Relaxation is not converged yet!
+
+ CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+     tauc_Si2      0.284362334512       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+
+
+ -------------------------------------------
+ STEP OF RELAXATION : 3
+ -------------------------------------------
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+ first order charge density extrapolation !
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8.00
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16.0
+         searching radius unit is (Bohr)) = 15.0
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 26
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+                                     pnum = 1
+                                     prow = 0
+                                     pcol = 1
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+receiver_size is 676 ; receiver_size of each process is:
+338 338 
+sender_size is 676 ; sender_size of each process is:
+338 338 
+ DONE : INIT SCF Time : 4.81331 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00452318833251
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179529883      -207.0508725373
+E_Harris         -15.2179805856      -207.0512480174
+E_Fermi           -0.2950793488        -4.0147605064
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0126477900130
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179373427      -207.0506596677
+E_Harris         -15.2187956089      -207.0623369786
+E_Fermi           -0.2953608067        -4.0185899366
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000229908558519
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179750967      -207.0511733374
+E_Harris         -15.2155772307      -207.0185486963
+E_Fermi           -0.2952721109        -4.0173831692
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000176918130049
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179750604      -207.0511728440
+E_Harris         -15.2179890190      -207.0513627592
+E_Fermi           -0.2952608170        -4.0172295074
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 8.06492625182e-05
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179751029      -207.0511734217
+E_Harris         -15.2180437237      -207.0521070555
+E_Fermi           -0.2952643859        -4.0172780649
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 2.15735574673e-05
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179751088      -207.0511735013
+E_Harris         -15.2179877529      -207.0513455330
+E_Fermi           -0.2952680618        -4.0173280777
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 7.77502128777e-07
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179751089      -207.0511735026
+E_Harris         -15.2179663369      -207.0510541546
+E_Fermi           -0.2952667581        -4.0173103395
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 6.29521796612e-08
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2179751089      -207.0511735028
+E_KS(sigma->0)       -15.2104340893      -206.9485726681
+E_Harris             -15.2179754378      -207.0511779776
+E_band                -3.9924677142       -54.3203099945
+E_one_elec           -15.1084358176      -205.5608149869
+E_Hartree              8.2784235056       112.6337301328
+E_xc                  -4.1748486280       -56.8017296279
+E_Ewald               -4.1980321297       -57.1171573515
+E_entropy(-TS)        -0.0150820391        -0.2052016694
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2952667970        -4.0173108700
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.05117350 eV
+ EFERMI = -4.0173108700 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws)
+       1       -11.3940        2.00000
+       2       -7.64171        2.00000
+       3       -4.08957        1.54742
+       4       -4.04497        1.22629
+       5       -4.04497        1.22629
+       6       -1.11642        0.00000
+       7       -1.11642        0.00000
+       8        3.17803        0.00000
+       9        4.06227        0.00000
+      10        5.18446        0.00000
+      11        6.94310        0.00000
+      12        6.94310        0.00000
+      13        8.35330        0.00000
+      14        8.58190        0.00000
+      15        8.58585        0.00000
+      16        8.73799        0.00000
+
+ correction force for each atom along direction 1 is 7.37304e-05
+ correction force for each atom along direction 2 is -2.58199e-16
+ correction force for each atom along direction 3 is -1.65026e-14
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+      Si1       -0.0081614456                   0                   0
+      Si2       +0.0081614456                   0                   0
+
+ Relaxation is not converged yet!
+
+ CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+     tauc_Si2      0.284487424157       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+
+
+ -------------------------------------------
+ STEP OF RELAXATION : 4
+ -------------------------------------------
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+ first order charge density extrapolation !
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8.00
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16.0
+         searching radius unit is (Bohr)) = 15.0
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 26
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+                                     pnum = 1
+                                     prow = 0
+                                     pcol = 1
+                             nRow_in_proc = 26
+                             nCol_in_proc = 13
+receiver_size is 676 ; receiver_size of each process is:
+338 338 
+sender_size is 676 ; sender_size of each process is:
+338 338 
+ DONE : INIT SCF Time : 6.77403 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0210093305713
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2174740267      -207.0443559304
+E_Harris         -15.2180946308      -207.0527996824
+E_Fermi           -0.2959758019        -4.0269573753
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0520812264530
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2173695919      -207.0429350218
+E_Harris         -15.2151104840      -207.0121982820
+E_Fermi           -0.2944468872        -4.0061554237
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00255897180276
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179722664      -207.0511348291
+E_Harris         -15.2285489496      -207.1950379867
+E_Fermi           -0.2951521387        -4.0157508630
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00152160816587
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179745476      -207.0511658660
+E_Harris         -15.2184116348      -207.0571127427
+E_Fermi           -0.2951986701        -4.0163839550
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000884467080098
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179752767      -207.0511757857
+E_Harris         -15.2176581299      -207.0468607828
+E_Fermi           -0.2951950382        -4.0163345403
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000151921968907
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755488      -207.0511794881
+E_Harris         -15.2177962138      -207.0487395102
+E_Fermi           -0.2951848623        -4.0161960903
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 4.87779044592e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755535      -207.0511795525
+E_Harris         -15.2179991669      -207.0515008297
+E_Fermi           -0.2951845344        -4.0161916293
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 5.88489536041e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755536      -207.0511795533
+E_Harris         -15.2179802675      -207.0512436900
+E_Fermi           -0.2951854210        -4.0162036916
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   9--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 4.52854000969e-07
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755536      -207.0511795533
+E_Harris         -15.2179745978      -207.0511665498
+E_Fermi           -0.2951853571        -4.0162028222
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=  10--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 1.19233066338e-08
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2179755536      -207.0511795532
+E_KS(sigma->0)       -15.2104381464      -206.9486278675
+E_Harris             -15.2179755357      -207.0511793099
+E_band                -3.9918990724       -54.3125732252
+E_one_elec           -15.1034264128      -205.4926585376
+E_Hartree              8.2760036273       112.6008059995
+E_xc                  -4.1745441808       -56.7975874122
+E_Ewald               -4.2009337729       -57.1566362317
+E_entropy(-TS)        -0.0150748143        -0.2051033713
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2951853570        -4.0162028213
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.05117955 eV
+ EFERMI = -4.0162028213 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws)
+       1       -11.3912        2.00000
+       2       -7.64269        2.00000
+       3       -4.08882        1.54961
+       4       -4.04373        1.22520
+       5       -4.04373        1.22520
+       6       -1.11805        0.00000
+       7       -1.11805        0.00000
+       8        3.17367        0.00000
+       9        4.06245        0.00000
+      10        5.18458        0.00000
+      11        6.94536        0.00000
+      12        6.94536        0.00000
+      13        8.35317        0.00000
+      14        8.58357        0.00000
+      15        8.58751        0.00000
+      16        8.73590        0.00000
+
+ correction force for each atom along direction 1 is 7.39798e-05
+ correction force for each atom along direction 2 is 5.71714e-16
+ correction force for each atom along direction 3 is -3.36054e-14
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+      Si1      -0.00019834712                   0                   0
+      Si2      +0.00019834712                   0                   0
+
+ Relaxation is converged!
+
+
+ --------------------------------------------
+ !FINAL_ETOT_IS -207.0511795531780 eV
+ --------------------------------------------
+
+
+TIME STATISTICS
+------------------------------------------------------------------------------
+     CLASS_NAME              NAME         TIME(Sec)  CALLS   AVG(Sec) PER(%)
+------------------------------------------------------------------------------
+                     total                  8.66          15   0.58   100.00
+Driver               driver_line            8.65           1   8.65    99.90
+Ions                 opt_ions               8.45           1   8.45    97.62
+ESolver_KS_LCAO      Run                    7.11           4   1.78    82.19
+ESolver_KS_LCAO      beforescf              0.96           4   0.24    11.04
+ESolver_KS_LCAO      beforesolver           0.15           4   0.04     1.78
+ESolver_KS_LCAO      set_matrix_grid        0.15           4   0.04     1.77
+Grid_Technique       init                   0.15           4   0.04     1.75
+PW_Basis             recip2real             0.14          55   0.00     1.67
+Potential            update_from_charge     0.76          43   0.02     8.83
+Potential            cal_v_eff              0.75          43   0.02     8.68
+H_Hartree_pw         v_hartree              0.37          43   0.01     4.29
+PW_Basis             real2recip             0.35         129   0.00     4.06
+PW_Basis             gatherp_scatters       0.11         129   0.00     1.32
+PotXC                cal_v_eff              0.36          43   0.01     4.12
+XC_Functional        v_xc                   0.35          43   0.01     4.03
+HSolverLCAO          solve                  3.80          39   0.10    43.91
+HamiltLCAO           updateHk               1.72          39   0.04    19.89
+OperatorLCAO         init                   1.69         117   0.01    19.54
+Veff                 contributeHk           1.66          39   0.04    19.21
+Gint_interface       cal_gint               4.77          82   0.06    55.10
+Gint_interface       cal_gint_vlocal        1.66          39   0.04    19.19
+Gint_Tools           cal_psir_ylm           1.40      217776   0.00    16.14
+ElecStateLCAO        psiToRho               1.98          39   0.05    22.86
+Gint_interface       cal_gint_rho           1.93          39   0.05    22.29
+Charge               mix_rho                0.60          35   0.02     6.97
+Charge               Pulay_mixing           0.59          35   0.02     6.80
+Force_Stress_LCAO    getForceStress         1.33           4   0.33    15.42
+Force_LCAO_gamma     ftable_gamma           1.25           4   0.31    14.48
+Force_LCAO_gamma     cal_fvl_dphi           1.18           4   0.29    13.62
+Gint_interface       cal_gint_force         1.18           4   0.29    13.62
+Gint_Tools           cal_dpsir_ylm          0.94       11168   0.00    10.87
+------------------------------------------------------------------------------
+
+ NAME---------------|MEMORY(MB)--------
+               total          99.43
+        ChgMix::Rrho          22.78
+       ChgMix::dRrho          19.93
+        ChgMix::drho          19.93
+           FFT::grid          11.39
+            Chg::rho          2.848
+       Chg::rho_save          2.848
+       Chg::rho_core          2.848
+       Pot::veff_fix          2.848
+           Pot::veff          2.848
+   ChgMix::rho_save2          2.848
+        SF::strucFac          2.460
+           Chg::rhog          1.230
+      Chg::rhog_save          1.230
+      Chg::rhog_core          1.230
+ -------------   < 1.0 MB has been ignored ----------------
+ ----------------------------------------------------------
+
+ Start  Time  : Tue Oct 10 14:36:36 2023
+ Finish Time  : Tue Oct 10 14:36:45 2023
+ Total  Time  : 0 h 0 mins 9 secs 
diff --git a/tests/abacus.relax/OUT.abacus/running_cell-relax.log.v341 b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.v341
new file mode 100644
index 00000000..b5af2a8a
--- /dev/null
+++ b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.v341
@@ -0,0 +1,1450 @@
+                                                                                     
+                              ABACUS v3.4.0
+
+               Atomic-orbital Based Ab-initio Computation at UStc                    
+
+                     Website: http://abacus.ustc.edu.cn/                             
+               Documentation: https://abacus.deepmodeling.com/                       
+                  Repository: https://github.com/abacusmodeling/abacus-develop       
+                              https://github.com/deepmodeling/abacus-develop         
+                      Commit: b1ac4a406 (Mon Oct 23 11:34:46 2023 +0000)
+
+    Start Time is Fri Oct 27 16:46:11 2023
+                                                                                     
+ ------------------------------------------------------------------------------------
+
+ READING GENERAL INFORMATION
+                           global_out_dir = OUT.ABACUS/
+                           global_in_card = INPUT
+                               pseudo_dir = 
+                              orbital_dir = 
+                                    DRANK = 1
+                                    DSIZE = 1
+                                   DCOLOR = 1
+                                    GRANK = 1
+                                    GSIZE = 1
+ The esolver type has been set to : ksdft_lcao
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading atom information in unitcell:                              |
+ | From the input file and the structure file we know the number of   |
+ | different elments in this unitcell, then we list the detail        |
+ | information for each element, especially the zeta and polar atomic |
+ | orbital number for each element. The total atom number is counted. |
+ | We calculate the nearest atom distance for each atom and show the  |
+ | Cartesian and Direct coordinates for each atom. We list the file   |
+ | address for atomic orbitals. The volume and the lattice vectors    |
+ | in real and reciprocal space is also shown.                        |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+ READING UNITCELL INFORMATION
+                                    ntype = 1
+                  lattice constant (Bohr) = 15
+              lattice constant (Angstrom) = 7.93766
+
+ READING ATOM TYPE 1
+                               atom label = Si
+                      L=0, number of zeta = 2
+                      L=1, number of zeta = 2
+                      L=2, number of zeta = 1
+             number of atom for this type = 2
+
+                        TOTAL ATOM NUMBER = 2
+
+ CARTESIAN COORDINATES ( UNIT = 15 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1                   0                   0                   0                   0                   0                   0                   0
+     tauc_Si2      0.280000000001                   0                   0                   0                   0                   0                   0
+
+
+                          Volume (Bohr^3) = 3375
+                             Volume (A^3) = 500.122803248
+
+ Lattice vectors: (Cartesian coordinate: in unit of a_0)
+                   +1                  +0                  +0
+                   +0                  +1                  +0
+                   +0                  +0                  +1
+ Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+                   +1                  -0                  +0
+                   -0                  +1                  -0
+                   +0                  -0                  +1
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading pseudopotentials files:                                    |
+ | The pseudopotential file is in UPF format. The 'NC' indicates that |
+ | the type of pseudopotential is 'norm conserving'. Functional of    |
+ | exchange and correlation is decided by 4 given parameters in UPF   |
+ | file.  We also read in the 'core correction' if there exists.      |
+ | Also we can read the valence electrons number and the maximal      |
+ | angular momentum used in this pseudopotential. We also read in the |
+ | trail wave function, trail atomic density and local-pseudopotential|
+ | on logrithmic grid. The non-local pseudopotential projector is also|
+ | read in if there is any.                                           |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is Si.pz-vbc.UPF
+                     pseudopotential type = NC
+          exchange-correlation functional = PZ
+                 nonlocal core correction = 0
+                        valence electrons = 4
+                                     lmax = 1
+                           number of zeta = 2
+                     number of projectors = 2
+                           L of projector = 0
+                           L of projector = 1
+     initial pseudo atomic orbital number = 8
+                                   NLOCAL = 26
+
+ Warning_Memory_Consuming allocated:  FFT::grid 11.390625 MB
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup plane waves of charge/potential:                             |
+ | Use the energy cutoff and the lattice vectors to generate the      |
+ | dimensions of FFT grid. The number of FFT grid on each processor   |
+ | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
+ | different for charege/potential and wave functions. We also set    |
+ | the 'sticks' for the parallel of FFT. The number of plane waves    |
+ | is 'npw' in each processor.                                        |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP THE PLANE WAVE BASIS
+ energy cutoff for charge/potential (unit:Ry) = 200
+            fft grid for charge/potential = [ 72, 72, 72 ]
+                        fft grid division = [ 4, 4, 4 ]
+        big fft grid for charge/potential = [ 18, 18, 18 ]
+                                     nbxx = 5832
+                                     nrxx = 373248
+
+ SETUP PLANE WAVES FOR CHARGE/POTENTIAL
+                    number of plane waves = 161235
+                         number of sticks = 3577
+
+ PARALLEL PW FOR CHARGE/POTENTIAL
+     PROC   COLUMNS(POT)             PW
+        1           3577         161235
+ --------------- sum -------------------
+        1           3577         161235
+                            number of |g| = 952
+                                  max |g| = 1139
+                                  min |g| = 0
+
+ SETUP THE ELECTRONS NUMBER
+            electron number of element Si = 4
+      total electron number of element Si = 8
+            AUTOSET number of electrons:  = 8
+ DONE : SETUP UNITCELL Time : 0.0486588095191 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup K-points                                                     |
+ | We setup the k-points according to input parameters.               |
+ | The reduced k-points are set according to symmetry operations.     |
+ | We treat the spin as another set of k-points.                      |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP K-POINTS
+                                    nspin = 1
+                   Input type of k points = Monkhorst-Pack(Gamma)
+                                   nkstot = 1
+                               nkstot_ibz = 1
+      IBZ             DirectX             DirectY             DirectZ              Weight    ibz2bz
+        1                   0                   0                   0                   1         0
+                               nkstot now = 1
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   1
+
+           k-point number in this process = 1
+       minimum distributed K point number = 1
+
+  KPOINTS         CARTESIAN_X         CARTESIAN_Y         CARTESIAN_Z              WEIGHT
+        1                   0                   0                   0                   2
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   2
+ DONE : INIT K-POINTS Time : 0.048920802732 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup plane waves of wave functions:                               |
+ | Use the energy cutoff and the lattice vectors to generate the      |
+ | dimensions of FFT grid. The number of FFT grid on each processor   |
+ | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
+ | different for charege/potential and wave functions. We also set    |
+ | the 'sticks' for the parallel of FFT. The number of plane wave of  |
+ | each k-point is 'npwk[ik]' in each processor                       |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP PLANE WAVES FOR WAVE FUNCTIONS
+     energy cutoff for wavefunc (unit:Ry) = 50
+              fft grid for wave functions = [ 72, 72, 72 ]
+                    number of plane waves = 20005
+                         number of sticks = 885
+
+ PARALLEL PW FOR WAVE FUNCTIONS
+     PROC   COLUMNS(POT)             PW
+        1            885          20005
+ --------------- sum -------------------
+        1            885          20005
+ DONE : INIT PLANEWAVE Time : 0.0542848928781 (SEC)
+
+                           occupied bands = 4
+                                   NLOCAL = 26
+                                   NBANDS = 16
+                                   NBANDS = 16
+
+ READING ORBITAL FILE NAMES FOR LCAO
+ orbital file: ../../../tests/PP_ORB/./Si_lda_8.0au_50Ry_2s2p1d
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup numerical orbitals:                                          |
+ | This part setup: numerical atomic orbitals, non-local projectors   |
+ | and neutral potential (1D). The atomic orbitals information        |
+ | including the radius, angular momentum and zeta number.            |
+ | The neutral potential is the sum of local part of pseudopotential  |
+ | and potential given by atomic charge, they will cancel out beyond  |
+ | a certain radius cutoff, because the Z/r character.                |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL
+                        delta k  (1/Bohr) = 0.01
+                        delta r    (Bohr) = 0.01
+                        dr_uniform (Bohr) = 0.001
+                        rmax       (Bohr) = 30
+                                    kmesh = 711
+      ORBITAL  L  N      nr      dr    RCUT  CHECK_UNIT    NEW_UNIT
+            1  0  0     801    0.01       8           1           1
+            2  0  1     801    0.01       8           1           1
+            3  1  0     801    0.01       8           1           1
+            4  1  1     801    0.01       8           1           1
+            5  2  0     801    0.01       8           1           1
+ SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
+ max number of nonlocal projetors among all species is 2
+
+ SETUP THE DIVISION OF H/S MATRIX
+ divide the H&S matrix using 2D block algorithms.
+                                     nb2d = 1
+               global2local_row dimension = 26
+               global2local_col dimension = 26
+                                     nloc = 676
+
+ -------------------------------------------
+ STEP OF RELAXATION : 1
+ -------------------------------------------
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16
+         searching radius unit is (Bohr)) = 15
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 0
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 26
+receiver_size is 676 ; receiver_size of each process is:
+676 
+sender_size is 676 ; sender_size of each process is:
+676 
+                                 init_chg = atomic
+ DONE : INIT SCF Time : 0.279638 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+--------------AUTO-SET---------------
+      Autoset mixing_beta to 0.7
+      Autoset mixing_gg0 to 0
+-------------------------------------
+
+ Density error is 0.180751569625
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2013293385      -206.8246961780
+E_Harris         -15.2425400057      -207.3853960707
+E_Fermi           -0.3598643762        -4.8962060240
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.156065124267
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2013815120      -206.8254060345
+E_Harris         -14.9858718979      -203.8932473090
+E_Fermi           -0.2889518174        -3.9313911636
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.126809290852
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2150325554      -207.0111380095
+E_Harris         -15.2614471843      -207.6426414320
+E_Fermi           -0.2916013792        -3.9674403015
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0297310465631
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2172217249      -207.0409231883
+E_Harris         -15.2632171873      -207.6667235584
+E_Fermi           -0.2994278914        -4.0739254636
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0204748350331
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2174675539      -207.0442678628
+E_Harris         -15.2150578457      -207.0114821006
+E_Fermi           -0.2979257327        -4.0534875459
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00358291297937
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175843784      -207.0458573418
+E_Harris         -15.2144099768      -207.0026673923
+E_Fermi           -0.2980888472        -4.0557068323
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000137852112476
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868493      -207.0458909609
+E_Harris         -15.2179842616      -207.0512980320
+E_Fermi           -0.2980849031        -4.0556531704
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000156704081621
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868470      -207.0458909294
+E_Harris         -15.2175271722      -207.0450790117
+E_Fermi           -0.2980751674        -4.0555207089
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000113776247889
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868406      -207.0458908424
+E_Harris         -15.2176057193      -207.0461476993
+E_Fermi           -0.2980749477        -4.0555177197
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 2.48976074747e-05
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868443      -207.0458908926
+E_Harris         -15.2176039592      -207.0461237527
+E_Fermi           -0.2980747535        -4.0555150779
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 2.80280522713e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175868445      -207.0458908952
+E_Harris         -15.2175833005      -207.0458426764
+E_Fermi           -0.2980747918        -4.0555155986
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   1  ELEC=  12--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 8.04650129094e-08
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2175868445      -207.0458908945
+E_KS(sigma->0)       -15.2099423104      -206.9418816723
+E_Harris             -15.2175873168      -207.0458973209
+E_band                -4.0123371487       -54.5906475198
+E_one_elec           -15.2862509698      -207.9801142474
+E_Hartree              8.3645248125       113.8051985122
+E_xc                  -4.1857282688       -56.9497547355
+E_Ewald               -4.0948433501       -55.7132019794
+E_entropy(-TS)        -0.0152890682        -0.2080184444
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2980747966        -4.0555156635
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.04589089 eV
+ EFERMI = -4.0555156635 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws)
+       1       -11.4912        2.00000
+       2       -7.60755        2.00000
+       3       -4.11584        1.46934
+       4       -4.08812        1.26533
+       5       -4.08812        1.26533
+       6       -1.05823        0.00000
+       7       -1.05823        0.00000
+       8        3.33208        0.00000
+       9        4.05667        0.00000
+      10        5.18172        0.00000
+      11        6.86533        0.00000
+      12        6.86533        0.00000
+      13        8.35917        0.00000
+      14        8.52401        0.00000
+      15        8.52822        0.00000
+      16        8.81287        0.00000
+
+ correction force for each atom along direction 1 is 2.15932e-05
+ correction force for each atom along direction 2 is -6.31203e-16
+ correction force for each atom along direction 3 is -9.43934e-16
+TOTAL-FORCE (eV/Angstrom)
+---------------------------------------------------------------------
+atom          x                    y                    z          
+---------------------------------------------------------------------
+ Si1        -0.2989839750         0.0000000000         0.0000000000
+ Si2         0.2989839750         0.0000000000         0.0000000000
+---------------------------------------------------------------------
+----------------------------------------------------------------
+TOTAL-STRESS (KBAR)                                           
+----------------------------------------------------------------
+       -1.5384243115         0.0000000000         0.0000000000
+        0.0000000000         1.2876244979        -0.0000000000
+        0.0000000000        -0.0000000000         1.2876244979
+----------------------------------------------------------------
+
+ Relaxation is not converged yet!
+
+ CARTESIAN COORDINATES ( UNIT = 15.0000 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+     tauc_Si2      0.281883326846       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+
+
+ -------------------------------------------
+ STEP OF RELAXATION : 2
+ -------------------------------------------
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+ NEW-OLD atomic charge density approx. for the potential !
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8.00
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16.0
+         searching radius unit is (Bohr)) = 15.0
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 26
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 26
+receiver_size is 676 ; receiver_size of each process is:
+676 
+sender_size is 676 ; sender_size of each process is:
+676 
+ DONE : INIT SCF Time : 1.79228 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0168959452664
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2175193665      -207.0449728097
+E_Harris         -15.2179258329      -207.0505030683
+E_Fermi           -0.2961807006        -4.0297451654
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0518368215481
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2172250346      -207.0409682193
+E_Harris         -15.2216102864      -207.1006326303
+E_Fermi           -0.2971601774        -4.0430716311
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00105872951512
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178444285      -207.0493955048
+E_Harris         -15.2054766907      -206.8811238002
+E_Fermi           -0.2968921234        -4.0394245689
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00100941289269
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178436253      -207.0493845772
+E_Harris         -15.2179620084      -207.0509952623
+E_Fermi           -0.2968425058        -4.0387494881
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000251823216620
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448408      -207.0494011151
+E_Harris         -15.2181672626      -207.0537878884
+E_Fermi           -0.2968538157        -4.0389033672
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 7.94344885985e-05
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448969      -207.0494018779
+E_Harris         -15.2179378279      -207.0506662690
+E_Fermi           -0.2968736432        -4.0391731331
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 1.96702636175e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448984      -207.0494018988
+E_Harris         -15.2178128589      -207.0489659785
+E_Fermi           -0.2968701179        -4.0391251688
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 6.23634943039e-07
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2178448985      -207.0494018993
+E_Harris         -15.2178453077      -207.0494074674
+E_Fermi           -0.2968701568        -4.0391256982
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   2  ELEC=   9--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 2.92350762196e-08
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2178448984      -207.0494018988
+E_KS(sigma->0)       -15.2102395905      -206.9459263766
+E_Harris             -15.2178450216      -207.0494035745
+E_band                -4.0037521144       -54.4738421357
+E_one_elec           -15.2087334264      -206.9254339622
+E_Hartree              8.3269386063       113.2938119414
+E_xc                  -4.1809665440       -56.8849681452
+E_Ewald               -4.1398729186       -56.3258606885
+E_entropy(-TS)        -0.0152106158        -0.2069510443
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2968701674        -4.0391258425
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.04940190 eV
+ EFERMI = -4.0391258425 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws)
+       1       -11.4492        2.00000
+       2       -7.62228        2.00000
+       3       -4.10453        1.50341
+       4       -4.06956        1.24829
+       5       -4.06956        1.24829
+       6       -1.08365        0.00000
+       7       -1.08365        0.00000
+       8        3.26511        0.00000
+       9        4.05898        0.00000
+      10        5.18262        0.00000
+      11        6.89861        0.00000
+      12        6.89861        0.00000
+      13        8.35639        0.00000
+      14        8.54894        0.00000
+      15        8.55303        0.00000
+      16        8.78009        0.00000
+
+ correction force for each atom along direction 1 is 5.02307e-05
+ correction force for each atom along direction 2 is -1.83070e-15
+ correction force for each atom along direction 3 is 1.04952e-15
+TOTAL-FORCE (eV/Angstrom)
+---------------------------------------------------------------------
+atom          x                    y                    z          
+---------------------------------------------------------------------
+ Si1        -0.1699037102         0.0000000000         0.0000000000
+ Si2         0.1699037102         0.0000000000         0.0000000000
+---------------------------------------------------------------------
+----------------------------------------------------------------
+TOTAL-STRESS (KBAR)                                           
+----------------------------------------------------------------
+       -2.7115205254         0.0000000000         0.0000000000
+        0.0000000000         1.3189389796        -0.0000000000
+        0.0000000000        -0.0000000000         1.3189389796
+----------------------------------------------------------------
+
+ Relaxation is not converged yet!
+
+ CARTESIAN COORDINATES ( UNIT = 15.0000 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+     tauc_Si2      0.284362282238       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+
+
+ -------------------------------------------
+ STEP OF RELAXATION : 3
+ -------------------------------------------
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+ first order charge density extrapolation !
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8.00
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16.0
+         searching radius unit is (Bohr)) = 15.0
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 26
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 26
+receiver_size is 676 ; receiver_size of each process is:
+676 
+sender_size is 676 ; sender_size of each process is:
+676 
+ DONE : INIT SCF Time : 3.19119 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00452212112666
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179529987      -207.0508726785
+E_Harris         -15.2179805826      -207.0512479763
+E_Fermi           -0.2950794152        -4.0147614098
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0126446908755
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179373608      -207.0506599138
+E_Harris         -15.2187954433      -207.0623347249
+E_Fermi           -0.2953608204        -4.0185901236
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000229871859222
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179750964      -207.0511733331
+E_Harris         -15.2155778055      -207.0185565175
+E_Fermi           -0.2952721438        -4.0173836165
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000176872107358
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179750602      -207.0511728399
+E_Harris         -15.2179890170      -207.0513627329
+E_Fermi           -0.2952608524        -4.0172299887
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 8.06397474901e-05
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179751026      -207.0511734175
+E_Harris         -15.2180437080      -207.0521068422
+E_Fermi           -0.2952644207        -4.0172785387
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 2.15700937431e-05
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179751084      -207.0511734970
+E_Harris         -15.2179877479      -207.0513454651
+E_Fermi           -0.2952680956        -4.0173285384
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 7.77406230596e-07
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179751085      -207.0511734981
+E_Harris         -15.2179663378      -207.0510541662
+E_Fermi           -0.2952667921        -4.0173108024
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   3  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 6.29333378635e-08
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2179751086      -207.0511734985
+E_KS(sigma->0)       -15.2104340875      -206.9485726434
+E_Harris             -15.2179754374      -207.0511779730
+E_band                -3.9924679519       -54.3203132277
+E_one_elec           -15.1084379120      -205.5608434825
+E_Hartree              8.2784245173       112.6337438987
+E_xc                  -4.1748487553       -56.8017313598
+E_Ewald               -4.1980309165       -57.1171408446
+E_entropy(-TS)        -0.0150820421        -0.2052017103
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2952668311        -4.0173113329
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.05117350 eV
+ EFERMI = -4.0173113329 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws)
+       1       -11.3940        2.00000
+       2       -7.64170        2.00000
+       3       -4.08957        1.54741
+       4       -4.04497        1.22629
+       5       -4.04497        1.22629
+       6       -1.11642        0.00000
+       7       -1.11642        0.00000
+       8        3.17804        0.00000
+       9        4.06227        0.00000
+      10        5.18446        0.00000
+      11        6.94310        0.00000
+      12        6.94310        0.00000
+      13        8.35330        0.00000
+      14        8.58190        0.00000
+      15        8.58585        0.00000
+      16        8.73799        0.00000
+
+ correction force for each atom along direction 1 is 7.37303e-05
+ correction force for each atom along direction 2 is 2.78766e-16
+ correction force for each atom along direction 3 is -8.53040e-16
+TOTAL-FORCE (eV/Angstrom)
+---------------------------------------------------------------------
+atom          x                    y                    z          
+---------------------------------------------------------------------
+ Si1        -0.0081647776         0.0000000000         0.0000000000
+ Si2         0.0081647776         0.0000000000         0.0000000000
+---------------------------------------------------------------------
+----------------------------------------------------------------
+TOTAL-STRESS (KBAR)                                           
+----------------------------------------------------------------
+       -4.2035731352         0.0000000000         0.0000000000
+        0.0000000000         1.3563557575        -0.0000000000
+        0.0000000000        -0.0000000000         1.3563557575
+----------------------------------------------------------------
+
+ Relaxation is not converged yet!
+
+ CARTESIAN COORDINATES ( UNIT = 15.0000 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+     tauc_Si1       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+     tauc_Si2      0.284487422914       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000       0.00000000000
+
+
+ -------------------------------------------
+ STEP OF RELAXATION : 4
+ -------------------------------------------
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+ first order charge density extrapolation !
+ Find the file, try to read charge from file.
+ read in fermi energy = 0.00000000000
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Search adjacent atoms:                                             |
+ | Set the adjacent atoms for each atom and set the periodic boundary |
+ | condition for the atoms on real space FFT grid. For k-dependent    |
+ | algorithm, we also need to set the sparse H and S matrix element   |
+ | for each atom.                                                     |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
+                  longest orb rcut (Bohr) = 8.00
+   longest nonlocal projector rcut (Bohr) = 5.01
+              searching radius is (Bohr)) = 16.0
+         searching radius unit is (Bohr)) = 15.0
+
+ SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
+                          real space grid = [ 72, 72, 72 ]
+                 big cell numbers in grid = [ 18, 18, 18 ]
+             meshcell numbers in big cell = [ 4, 4, 4 ]
+                        extended fft grid = [ 10, 10, 10 ]
+                dimension of extened grid = [ 39, 39, 39 ]
+                            UnitCellTotal = 27
+              Atom number in sub-FFT-grid = 2
+    Local orbitals number in sub-FFT-grid = 26
+                                 lgd_last = 26
+                                  lgd_now = 26
+ allocate DM , the dimension is 26
+        enter setAlltoallvParameter, nblk = 1
+                                     pnum = 0
+                                     prow = 0
+                                     pcol = 0
+                             nRow_in_proc = 26
+                             nCol_in_proc = 26
+receiver_size is 676 ; receiver_size of each process is:
+676 
+sender_size is 676 ; sender_size of each process is:
+676 
+ DONE : INIT SCF Time : 4.85934 (SEC)
+
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   1--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0210082427297
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2174740788      -207.0443566384
+E_Harris         -15.2180946187      -207.0527995176
+E_Fermi           -0.2959757638        -4.0269568577
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   2--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.0520789344922
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2173696431      -207.0429357185
+E_Harris         -15.2151105959      -207.0121998044
+E_Fermi           -0.2944469394        -4.0061561343
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   3--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00255871214300
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179722670      -207.0511348371
+E_Harris         -15.2285484249      -207.1950308480
+E_Fermi           -0.2951521403        -4.0157508848
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   4--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.00152147537902
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179745476      -207.0511658668
+E_Harris         -15.2184115890      -207.0571121202
+E_Fermi           -0.2951986723        -4.0163839857
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   5--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000884383077030
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179752767      -207.0511757864
+E_Harris         -15.2176581335      -207.0468608322
+E_Fermi           -0.2951950395        -4.0163345586
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   6--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 0.000151906335795
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755487      -207.0511794875
+E_Harris         -15.2177962263      -207.0487396801
+E_Fermi           -0.2951848624        -4.0161960916
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   7--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 4.86089191230e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755535      -207.0511795529
+E_Harris         -15.2179991687      -207.0515008539
+E_Fermi           -0.2951845354        -4.0161916430
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   8--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 5.88385975986e-06
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755536      -207.0511795531
+E_Harris         -15.2179802643      -207.0512436461
+E_Fermi           -0.2951854218        -4.0162037027
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=   9--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 4.52790187506e-07
+------------------------------------------------------
+  Energy         Rydberg                 eV         
+------------------------------------------------------
+E_KohnSham       -15.2179755536      -207.0511795534
+E_Harris         -15.2179745979      -207.0511665509
+E_Fermi           -0.2951853579        -4.0162028332
+------------------------------------------------------
+
+ LCAO ALGORITHM --------------- ION=   4  ELEC=  10--------------------------------
+
+K-S equation was solved by genelpa2
+
+eigenvalues were copied to ekb
+
+ Density error is 9.13422382836e-09
+----------------------------------------------------------
+    Energy           Rydberg                 eV         
+----------------------------------------------------------
+E_KohnSham           -15.2179755536      -207.0511795530
+E_KS(sigma->0)       -15.2104381464      -206.9486278673
+E_Harris             -15.2179755357      -207.0511793098
+E_band                -3.9918990782       -54.3125733044
+E_one_elec           -15.1034264625      -205.4926592142
+E_Hartree              8.2760036522       112.6008063391
+E_xc                  -4.1745441849       -56.7975874668
+E_Ewald               -4.2009337440       -57.1566358395
+E_entropy(-TS)        -0.0150748144        -0.2051033715
+E_descf                0.0000000000         0.0000000000
+E_exx                  0.0000000000         0.0000000000
+E_Fermi               -0.2951853578        -4.0162028320
+----------------------------------------------------------
+
+ charge density convergence is achieved
+ final etot is -207.05117955 eV
+ EFERMI = -4.0162028320 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
+ 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws)
+       1       -11.3912        2.00000
+       2       -7.64269        2.00000
+       3       -4.08882        1.54961
+       4       -4.04373        1.22520
+       5       -4.04373        1.22520
+       6       -1.11805        0.00000
+       7       -1.11805        0.00000
+       8        3.17367        0.00000
+       9        4.06245        0.00000
+      10        5.18458        0.00000
+      11        6.94536        0.00000
+      12        6.94536        0.00000
+      13        8.35317        0.00000
+      14        8.58357        0.00000
+      15        8.58751        0.00000
+      16        8.73590        0.00000
+
+ correction force for each atom along direction 1 is 7.39754e-05
+ correction force for each atom along direction 2 is -1.43245e-15
+ correction force for each atom along direction 3 is 1.88401e-15
+TOTAL-FORCE (eV/Angstrom)
+---------------------------------------------------------------------
+atom          x                    y                    z          
+---------------------------------------------------------------------
+ Si1        -0.0001983233         0.0000000000         0.0000000000
+ Si2         0.0001983233         0.0000000000         0.0000000000
+---------------------------------------------------------------------
+----------------------------------------------------------------
+TOTAL-STRESS (KBAR)                                           
+----------------------------------------------------------------
+       -4.2771700273        -0.0000000000        -0.0000000000
+       -0.0000000000         1.3581284090        -0.0000000000
+       -0.0000000000        -0.0000000000         1.3581284090
+----------------------------------------------------------------
+
+ Relaxation is converged!
+
+
+ --------------------------------------------
+ !FINAL_ETOT_IS -207.0511795530416 eV
+ --------------------------------------------
+
+
+TIME STATISTICS
+------------------------------------------------------------------------------------
+     CLASS_NAME                 NAME            TIME(Sec)  CALLS   AVG(Sec) PER(%)
+------------------------------------------------------------------------------------
+                     total                        5.87          15   0.39   100.00
+Driver               reading                      0.01           1   0.01     0.09
+Input                Init                         0.00           1   0.00     0.06
+Input_Conv           Convert                      0.00           1   0.00     0.00
+Driver               driver_line                  5.86           1   5.86    99.91
+UnitCell             check_tau                    0.00           1   0.00     0.00
+PW_Basis             setuptransform               0.01           1   0.01     0.10
+PW_Basis             distributeg                  0.00           1   0.00     0.05
+mymath               heapsort                     0.02           3   0.01     0.28
+PW_Basis_K           setuptransform               0.00           1   0.00     0.05
+PW_Basis_K           distributeg                  0.00           1   0.00     0.04
+PW_Basis             setup_struc_factor           0.01           4   0.00     0.11
+ORB_control          read_orb_first               0.06           1   0.06     1.02
+LCAO_Orbitals        Read_Orbitals                0.06           1   0.06     1.01
+NOrbital_Lm          extra_uniform                0.02           5   0.00     0.29
+Mathzone_Add1        SplineD2                     0.00           5   0.00     0.00
+Mathzone_Add1        Cubic_Spline_Interpolation   0.00           5   0.00     0.00
+Mathzone_Add1        Uni_Deriv_Phi                0.02           5   0.00     0.27
+Sphbes               Spherical_Bessel             0.01        1422   0.00     0.20
+ppcell_vl            init_vloc                    0.00           1   0.00     0.01
+Ions                 opt_ions                     5.70           1   5.70    97.04
+ESolver_KS_LCAO      Run                          4.98           4   1.24    84.83
+ESolver_KS_LCAO      beforescf                    1.33           4   0.33    22.58
+ESolver_KS_LCAO      beforesolver                 0.24           4   0.06     4.06
+ESolver_KS_LCAO      set_matrix_grid              0.23           4   0.06     4.00
+atom_arrange         search                       0.00           4   0.00     0.01
+Grid_Technique       init                         0.23           4   0.06     3.94
+Grid_BigCell         grid_expansion_index         0.01           8   0.00     0.19
+Record_adj           for_2d                       0.00           4   0.00     0.01
+Grid_Driver          Find_atom                    0.00          56   0.00     0.00
+LCAO_Hamilt          grid_prepare                 0.00           4   0.00     0.00
+OverlapNew           initialize_SR                0.00           4   0.00     0.00
+EkineticNew          initialize_HR                0.00           4   0.00     0.00
+NonlocalNew          initialize_HR                0.00           4   0.00     0.00
+Veff                 initialize_HR                0.00           4   0.00     0.00
+LOC                  Alltoall                     0.00           4   0.00     0.04
+Charge               set_rho_core                 0.00           4   0.00     0.03
+Charge               atomic_rho                   0.07           8   0.01     1.20
+PW_Basis             recip2real                   0.21          55   0.00     3.59
+PW_Basis             gathers_scatterp             0.02          55   0.00     0.41
+Potential            init_pot                     0.07           4   0.02     1.21
+Potential            update_from_charge           0.62          43   0.01    10.55
+Potential            cal_fixed_v                  0.02           4   0.00     0.33
+PotLocal             cal_fixed_v                  0.02           4   0.00     0.31
+Potential            cal_v_eff                    0.60          43   0.01    10.22
+H_Hartree_pw         v_hartree                    0.46          43   0.01     7.81
+PW_Basis             real2recip                   0.22          59   0.00     3.81
+PW_Basis             gatherp_scatters             0.01          59   0.00     0.14
+PotXC                cal_v_eff                    0.10          43   0.00     1.74
+XC_Functional        v_xc                         0.09          43   0.00     1.50
+H_Ewald_pw           compute_ewald                0.05           4   0.01     0.80
+HSolverLCAO          solve                        1.35          39   0.03    23.04
+HamiltLCAO           updateHk                     0.58          39   0.01     9.82
+OperatorLCAO         init                         0.52         117   0.00     8.92
+OverlapNew           calculate_SR                 0.02           4   0.01     0.42
+OverlapNew           contributeHk                 0.00           4   0.00     0.00
+EkineticNew          contributeHR                 0.05          39   0.00     0.78
+EkineticNew          calculate_HR                 0.05           4   0.01     0.78
+NonlocalNew          contributeHR                 0.01          39   0.00     0.12
+NonlocalNew          calculate_HR                 0.01           4   0.00     0.12
+Veff                 contributeHR                 3.05          20   0.15    51.89
+Gint_interface       cal_gint                     1.46          82   0.02    24.88
+Gint_interface       cal_gint_vlocal              0.47          39   0.01     8.01
+Gint_Tools           cal_psir_ylm                 0.34       27456   0.00     5.84
+Gint_Gamma           transfer_pvpR                0.00          39   0.00     0.01
+OperatorLCAO         contributeHk                 0.01          39   0.00     0.25
+HSolverLCAO          hamiltSolvePsiK              0.05          39   0.00     0.93
+OperatorLCAO         get_hs_pointers              0.00          43   0.00     0.00
+DiagoElpa            elpa_solve                   0.03          39   0.00     0.44
+ElecStateLCAO        psiToRho                     0.72          39   0.02    12.28
+ElecStateLCAO        cal_dm_2d                    0.00          39   0.00     0.03
+elecstate            cal_dm                       0.00          43   0.00     0.03
+psiMulPsiMpi         pdgemm                       0.00          43   0.00     0.01
+DensityMatrix        cal_DMR                      0.00          39   0.00     0.01
+Gint                 transfer_DMR                 0.02          39   0.00     0.32
+Gint_interface       cal_gint_rho                 0.60          39   0.02    10.16
+Charge_Mixing        get_drho                     0.02          39   0.00     0.30
+Charge               mix_rho                      0.19          35   0.01     3.26
+Charge               Broyden_mixing               0.04          35   0.00     0.73
+Force_Stress_LCAO    getForceStress               0.70           4   0.17    11.91
+Forces               cal_force_loc                0.05           4   0.01     0.91
+Forces               cal_force_ew                 0.04           4   0.01     0.64
+Forces               cal_force_cc                 0.00           4   0.00     0.00
+Forces               cal_force_scc                0.02           4   0.01     0.35
+Stress_Func          stress_loc                   0.03           4   0.01     0.48
+Stress_Func          stress_har                   0.02           4   0.00     0.31
+Stress_Func          stress_ewa                   0.01           4   0.00     0.15
+Stress_Func          stress_cc                    0.00           4   0.00     0.00
+Stress_Func          stress_gga                   0.00           4   0.00     0.00
+Force_LCAO_gamma     ftable_gamma                 0.53           4   0.13     9.04
+Force_LCAO_gamma     allocate_gamma               0.12           4   0.03     2.04
+LCAO_gen_fixedH      b_NL_mu_new                  0.01           4   0.00     0.12
+Force_LCAO_gamma     cal_foverlap                 0.00           4   0.00     0.01
+Force_LCAO_gamma     cal_edm_2d                   0.00           4   0.00     0.00
+Force_LCAO_gamma     cal_ftvnl_dphi               0.00           4   0.00     0.00
+Force_LCAO_gamma     cal_fvnl_dbeta_new           0.02           4   0.00     0.28
+Force_LCAO_gamma     cal_fvl_dphi                 0.39           4   0.10     6.71
+Gint_interface       cal_gint_force               0.39           4   0.10     6.71
+Gint_Tools           cal_dpsir_ylm                0.27        1408   0.00     4.58
+Gint_Tools           cal_dpsirr_ylm               0.02        1408   0.00     0.32
+ModuleIO             write_istate_info            0.00           1   0.00     0.05
+------------------------------------------------------------------------------------
+
+ NAME---------------|MEMORY(MB)--------
+               total          34.46
+           FFT::grid          11.39
+            Chg::rho          2.848
+       Chg::rho_save          2.848
+       Chg::rho_core          2.848
+       Pot::veff_fix          2.848
+           Pot::veff          2.848
+        SF::strucFac          2.460
+           Chg::rhog          1.230
+      Chg::rhog_save          1.230
+      Chg::rhog_core          1.230
+ -------------   < 1.0 MB has been ignored ----------------
+ ----------------------------------------------------------
+
+ Start  Time  : Fri Oct 27 16:46:11 2023
+ Finish Time  : Fri Oct 27 16:46:17 2023
+ Total  Time  : 0 h 0 mins 6 secs 
diff --git a/tests/abacus.relax/STRU.Si b/tests/abacus.relax/STRU.Si
new file mode 100644
index 00000000..f2daf9b5
--- /dev/null
+++ b/tests/abacus.relax/STRU.Si
@@ -0,0 +1,24 @@
+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+Si 1.000 Si.pz-vbc.UPF 	#Element, Mass, Pseudopotential
+
+NUMERICAL_ORBITAL
+./Si_lda_8.0au_50Ry_2s2p1d
+
+LATTICE_CONSTANT
+15  			#Lattice constant
+
+LATTICE_VECTORS
+1.0 0.0 0.0 		#Lattice vector 1
+0.0 1.0 0.0 		#Lattice vector 2
+0.0 0.0 1.0 		#Lattice vector 3
+
+ATOMIC_POSITIONS
+Cartesian 		#Cartesian(Unit is LATTICE_CONSTANT)
+Si 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 0.00 0 0 0	#x,y,z, move_x, move_y, move_z
+0.28 0.00 0.00 1 0 0
diff --git a/tests/abacus.relax/force.v341.ref b/tests/abacus.relax/force.v341.ref
new file mode 100644
index 00000000..221d3922
--- /dev/null
+++ b/tests/abacus.relax/force.v341.ref
@@ -0,0 +1,8 @@
+-0.298984 0.000000 0.000000
+0.298984 0.000000 0.000000
+-0.169904 0.000000 0.000000
+0.169904 0.000000 0.000000
+-0.008165 0.000000 0.000000
+0.008165 0.000000 0.000000
+-0.000198 0.000000 0.000000
+0.000198 0.000000 0.000000
diff --git a/tests/abacus.relax/stress.v341.ref b/tests/abacus.relax/stress.v341.ref
new file mode 100644
index 00000000..40b6c5fe
--- /dev/null
+++ b/tests/abacus.relax/stress.v341.ref
@@ -0,0 +1,12 @@
+-1.538424 0.000000 0.000000
+0.000000 1.287624 -0.000000
+0.000000 -0.000000 1.287624
+-2.711521 0.000000 0.000000
+0.000000 1.318939 -0.000000
+0.000000 -0.000000 1.318939
+-4.203573 0.000000 0.000000
+0.000000 1.356356 -0.000000
+0.000000 -0.000000 1.356356
+-4.277170 -0.000000 -0.000000
+-0.000000 1.358128 -0.000000
+-0.000000 -0.000000 1.358128
diff --git a/tests/test_abacus_relax.py b/tests/test_abacus_relax.py
index ed9b77dd..65d73e53 100644
--- a/tests/test_abacus_relax.py
+++ b/tests/test_abacus_relax.py
@@ -106,5 +106,85 @@ def tearDown(self):
             os.remove("abacus.relax/OUT.abacus/running_cell-relax.log")
 
 
+class TestABACUSRelaxLabeledOutputNoStress(unittest.TestCase):
+    def setUp(self):
+        shutil.copy(
+            "abacus.relax/OUT.abacus/running_cell-relax.log.nostress",
+            "abacus.relax/OUT.abacus/running_cell-relax.log",
+        )
+        shutil.move(
+            "abacus.relax/STRU",
+            "abacus.relax/STRU.bak",
+        )
+        shutil.copy(
+            "abacus.relax/STRU.Si",
+            "abacus.relax/STRU",
+        )
+
+    def test_result(self):
+        system = dpdata.LabeledSystem("abacus.relax", fmt="abacus/relax")
+        self.assertRaises(KeyError, lambda: system.data["virials"])
+
+    def tearDown(self):
+        if os.path.isfile("abacus.relax/OUT.abacus/running_cell-relax.log"):
+            os.remove("abacus.relax/OUT.abacus/running_cell-relax.log")
+        shutil.move(
+            "abacus.relax/STRU.bak",
+            "abacus.relax/STRU",
+        )
+
+
+class TestABACUSRelaxLabeledOutputV341(unittest.TestCase):
+    # Since ABACUS v3.4.1, the output format of force and stress has been changed.
+    def setUp(self):
+        shutil.copy(
+            "abacus.relax/OUT.abacus/running_cell-relax.log.v341",
+            "abacus.relax/OUT.abacus/running_cell-relax.log",
+        )
+        shutil.move(
+            "abacus.relax/STRU",
+            "abacus.relax/STRU.bak",
+        )
+        shutil.copy(
+            "abacus.relax/STRU.Si",
+            "abacus.relax/STRU",
+        )
+        self.system = dpdata.LabeledSystem("abacus.relax", fmt="abacus/relax")
+
+    def test_force(self):
+        # with open("abacus.relax/force.v341.ref","w") as fp:
+        #    for i in self.system.data["forces"]:
+        #        for j in i:
+        #            fp.write("%f %f %f\n" % tuple(j.tolist()))
+        with open("abacus.relax/force.v341.ref") as fp:
+            ref = []
+            for ii in fp:
+                ref.append([float(jj) for jj in ii.split()])
+            ref = np.array(ref)
+            ref = ref.reshape([4, 2, 3])
+            np.testing.assert_almost_equal(self.system.data["forces"], ref, decimal=5)
+
+    def test_stress(self):
+        # with open("abacus.relax/stress.v341.ref","w") as fp:
+        #    for i in self.system.data["stress"]:
+        #        for j in i:
+        #            fp.write("%f %f %f\n" % tuple(j.tolist()))
+        with open("abacus.relax/stress.v341.ref") as fp:
+            ref = []
+            for ii in fp:
+                ref.append([float(jj) for jj in ii.split()])
+            ref = np.array(ref)
+            ref = ref.reshape([4, 3, 3])
+            np.testing.assert_almost_equal(self.system.data["stress"], ref, decimal=5)
+
+    def tearDown(self):
+        if os.path.isfile("abacus.relax/OUT.abacus/running_cell-relax.log"):
+            os.remove("abacus.relax/OUT.abacus/running_cell-relax.log")
+        shutil.move(
+            "abacus.relax/STRU.bak",
+            "abacus.relax/STRU",
+        )
+
+
 if __name__ == "__main__":
     unittest.main()
diff --git a/tests/test_custom_data_type.py b/tests/test_custom_data_type.py
index 5a0e2bab..006d6b01 100644
--- a/tests/test_custom_data_type.py
+++ b/tests/test_custom_data_type.py
@@ -4,6 +4,7 @@
 import numpy as np
 
 import dpdata
+from dpdata.data_type import Axis, DataType
 
 
 class TestDeepmdLoadDumpComp(unittest.TestCase):
@@ -44,6 +45,14 @@ def test_from_deepmd_hdf5(self):
         x = dpdata.LabeledSystem("data_foo.h5", fmt="deepmd/hdf5")
         np.testing.assert_allclose(x.data["foo"], self.foo)
 
+    def test_duplicated_data_type(self):
+        dt = DataType("foo", np.ndarray, (Axis.NFRAMES, 2, 4), required=False)
+        n_dtypes_old = len(dpdata.LabeledSystem.DTYPES)
+        with self.assertWarns(UserWarning):
+            dpdata.LabeledSystem.register_data_type(dt)
+        n_dtypes_new = len(dpdata.LabeledSystem.DTYPES)
+        self.assertEqual(n_dtypes_old, n_dtypes_new)
+
 
 class TestDeepmdLoadDumpCompAny(unittest.TestCase):
     def setUp(self):
diff --git a/tests/test_multisystems.py b/tests/test_multisystems.py
index 172c2ad4..2bda13a9 100644
--- a/tests/test_multisystems.py
+++ b/tests/test_multisystems.py
@@ -1,7 +1,9 @@
 import os
+import tempfile
 import unittest
 from itertools import permutations
 
+import numpy as np
 from comp_sys import CompLabeledSys, IsNoPBC, MultiSystems
 from context import dpdata
 
@@ -200,5 +202,37 @@ def setUp(self):
         self.atom_names = ["C", "H", "O"]
 
 
+class TestLongFilename(unittest.TestCase):
+    def test_long_filename1(self):
+        system = dpdata.System(
+            data={
+                "atom_names": [f"TYPE{ii}" for ii in range(200)],
+                "atom_numbs": [1] + [0 for _ in range(199)],
+                "atom_types": np.arange(1),
+                "coords": np.zeros((1, 1, 3)),
+                "orig": np.zeros(3),
+                "cells": np.zeros((1, 3, 3)),
+            }
+        )
+        ms = dpdata.MultiSystems(system)
+        with tempfile.TemporaryDirectory() as tmpdir:
+            ms.to_deepmd_npy(tmpdir)
+
+    def test_long_filename2(self):
+        system = dpdata.System(
+            data={
+                "atom_names": [f"TYPE{ii}" for ii in range(200)],
+                "atom_numbs": [1 for _ in range(200)],
+                "atom_types": np.arange(200),
+                "coords": np.zeros((1, 200, 3)),
+                "orig": np.zeros(3),
+                "cells": np.zeros((1, 3, 3)),
+            }
+        )
+        ms = dpdata.MultiSystems(system)
+        with tempfile.TemporaryDirectory() as tmpdir:
+            ms.to_deepmd_npy(tmpdir)
+
+
 if __name__ == "__main__":
     unittest.main()