Repository: materialsproject/custodian
Pull request #180 (2021-11-15 04:39:18)

[VASP] More appropriate grad_not_orth fix and new algo_tet error handler
1. Depending on how you've compiled VASP, the Algo = All (or Damped) SCF convergence algorithm can sometimes lead to `grad_not_orth` errors. It's extremely machine and compilation-dependent. Switching to any other major SCF convergence algorithm resolves the issue in these cases. So, I've added a swap from All/Damped to Normal if this error comes up (unless dealing with meta-GGAs/hybrids, in which case the Algo should probably not be swapped). Since it's largely a matter of how VASP was compiled and specifically occurs with Algo = All/Damped, it's highly unlikely that changing ISMEAR will fix the issue, so I have replaced it with the aforementioned Algo swap. See additional discussion in #92.

2. There is a related warning, however, when Algo = All is set and ISMEAR < 0 (see below) that typically leads to a VASP crash. While it often coincides with `grad_not_orth`, they are not the same errors. It is also distinct from the `tet` error, which occurs when the number of k-points is too low for the tetrahedron method. As such, I've introduced a new error message called `algo_tet` that captures this. It uses the old `grad_not_orth` fix of switching ISMEAR unless it looks like you're running a DOS calculation, in which case it doesn't touch ISMEAR.

```
 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
|      please switch to IMSEAR=0-n, except for DOS calculations               |
|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 
```


Patch:
diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py
index 547f8ccf..4efe6ad6 100644
--- a/custodian/vasp/handlers.py
+++ b/custodian/vasp/handlers.py
@@ -11,6 +11,7 @@ import os
 import re
 import shutil
 import time
+import warnings
 from collections import Counter
 from functools import reduce
 
@@ -86,6 +87,7 @@ class VaspErrorHandler(ErrorHandler):
         "pssyevx": ["ERROR in subspace rotation PSSYEVX"],
         "eddrmm": ["WARNING in EDDRMM: call to ZHEGV failed"],
         "edddav": ["Error EDDDAV: Call to ZHEGV failed"],
+        "algo_tet": ["ALGO=A and IALGO=5X tend to fail"],
         "grad_not_orth": ["EDWAV: internal error, the gradient is not orthogonal"],
         "nicht_konv": ["ERROR: SBESSELITER : nicht konvergent"],
         "zheev": ["ERROR EDDIAG: Call to routine ZHEEV failed!"],
@@ -395,9 +397,36 @@ class VaspErrorHandler(ErrorHandler):
                 actions.append({"file": "CHGCAR", "action": {"_file_delete": {"mode": "actual"}}})
             actions.append({"dict": "INCAR", "action": {"_set": {"ALGO": "All"}}})
 
-        if "grad_not_orth" in self.errors:
+        if "algo_tet" in self.errors:
+            # ALGO=All and IALGO=5X often fail with ISMEAR = -4/-5.
+            # ISMEAR should be changed to >= 0, except for DOS calculations
+            # in which case ALGO=Damped should be used after preconverging with ISMEAR >=0
             if vi["INCAR"].get("ISMEAR", 1) < 0:
-                actions.append({"dict": "INCAR", "action": {"_set": {"ISMEAR": 0, "SIGMA": 0.05}}})
+                if vi["INCAR"].get("NEDOS") or vi["INCAR"].get("EMIN") or vi["INCAR"].get("EMAX"):
+                    warnings.warn(
+                        "This looks like a DOS run. Pre-converge with ISMEAR >= 0 and then use ALGO = Damped."
+                        "ALGO = All and IALGO = 5X often fail for ISMEAR < 0 otherwise."
+                    )
+                else:
+                    actions.append({"dict": "INCAR", "action": {"_set": {"ISMEAR": 0, "SIGMA": 0.05}}})
+
+        if "grad_not_orth" in self.errors:
+            # This error is due to how VASP is compiled. Depending on the optimization flag and
+            # choice of compiler, the ALGO = All and Damped algorithms may not work with a
+            # grad_not_orth error returned. The only fix is either to change ALGO or to
+            # recompile VASP. Since meta-GGAs/hybrids are often used with ALGO = All,
+            # we do not adjust ALGO in these cases. We only adjust ALGO if GGA/GGA+U
+            # is employed.
+            if (
+                (vi["INCAR"].get("ALGO", "Normal").lower() in ["all", "damped"])
+                and vi["INCAR"].get("METAGGA", "none") == "none"
+                and not vi["INCAR"].get("LHFCALC", False)
+            ):
+                actions.append({"dict": "INCAR", "action": {"_set": {"ALGO": "Normal"}}})
+            warnings.warn(
+                "EDWAV error reported by VASP. You may wish to consider recompiling VASP with"
+                " the -O1 optimization if you used -O2"
+            )
 
         if "zheev" in self.errors:
             if vi["INCAR"].get("ALGO", "Fast").lower() != "exact":


Test patch:
diff --git a/custodian/vasp/tests/test_handlers.py b/custodian/vasp/tests/test_handlers.py
index ac175c67..dae76889 100644
--- a/custodian/vasp/tests/test_handlers.py
+++ b/custodian/vasp/tests/test_handlers.py
@@ -241,12 +241,64 @@ class VaspErrorHandlerTest(unittest.TestCase):
         self.assertEqual(h.correct()["errors"], ["edddav"])
         self.assertFalse(os.path.exists("CHGCAR"))
 
+    def test_algo_tet(self):
+        h = VaspErrorHandler("vasp.algo_tet")
+        self.assertEqual(h.check(), True)
+        self.assertIn("algo_tet", h.correct()["errors"])
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ISMEAR"], 0)
+
     def test_gradient_not_orthogonal(self):
         h = VaspErrorHandler("vasp.gradient_not_orthogonal")
         self.assertEqual(h.check(), True)
-        self.assertEqual(h.correct()["errors"], ["grad_not_orth"])
+        self.assertIn("grad_not_orth", h.correct()["errors"])
         i = Incar.from_file("INCAR")
-        self.assertEqual(i["ISMEAR"], 0)
+        self.assertEqual(i["ALGO"], "Fast")
+
+        shutil.copy("INCAR.gga_all", "INCAR")
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "All")
+        h = VaspErrorHandler("vasp.gradient_not_orthogonal")
+        self.assertEqual(h.check(), True)
+        self.assertIn("grad_not_orth", h.correct()["errors"])
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "Normal")
+
+        shutil.copy("INCAR.hybrid_normal", "INCAR")
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "Normal")
+        h = VaspErrorHandler("vasp.gradient_not_orthogonal")
+        self.assertEqual(h.check(), True)
+        self.assertIn("grad_not_orth", h.correct()["errors"])
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "Normal")
+
+        shutil.copy("INCAR.hybrid_all", "INCAR")
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "All")
+        h = VaspErrorHandler("vasp.gradient_not_orthogonal")
+        self.assertEqual(h.check(), True)
+        self.assertIn("grad_not_orth", h.correct()["errors"])
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "All")
+
+        shutil.copy("INCAR.metagga_all", "INCAR")
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "All")
+        h = VaspErrorHandler("vasp.gradient_not_orthogonal")
+        self.assertEqual(h.check(), True)
+        self.assertIn("grad_not_orth", h.correct()["errors"])
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "All")
+
+        shutil.copy("INCAR.metagga_fast", "INCAR")
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "Fast")
+        h = VaspErrorHandler("vasp.gradient_not_orthogonal")
+        self.assertEqual(h.check(), True)
+        self.assertIn("grad_not_orth", h.correct()["errors"])
+        i = Incar.from_file("INCAR")
+        self.assertEqual(i["ALGO"], "Fast")
 
     def test_rhosyg(self):
         h = VaspErrorHandler("vasp.rhosyg")
diff --git a/test_files/INCAR.gga_all b/test_files/INCAR.gga_all
new file mode 100644
index 00000000..56ebd628
--- /dev/null
+++ b/test_files/INCAR.gga_all
@@ -0,0 +1,24 @@
+ALGO = All
+EDIFF = 0.0004
+ENCUT = 520
+IBRION = 2
+ICHARG = 1
+ISIF = 3
+ISMEAR = -5
+ISPIN = 2
+LDAU = True
+LDAUJ = 0 0 0 0
+LDAUL = 0 2 2 0
+LDAUTYPE = 2
+LDAUU = 0 4.0 6 0
+LMAXMIX = 4
+LORBIT = 11
+LREAL = Auto
+LWAVE = False
+MAGMOM = 2*0.6 1*5 5*0.6
+NELM = 100
+NELMIN = 6
+NPAR = 1
+NSW = 99
+PREC = Accurate
+SIGMA = 0.05
diff --git a/test_files/INCAR.hybrid_all b/test_files/INCAR.hybrid_all
new file mode 100644
index 00000000..198830b7
--- /dev/null
+++ b/test_files/INCAR.hybrid_all
@@ -0,0 +1,20 @@
+ALGO = All
+LHFCALC = True
+EDIFF = 0.0004
+ENCUT = 520
+IBRION = 2
+ICHARG = 1
+ISIF = 3
+ISMEAR = -5
+ISPIN = 2
+LMAXMIX = 4
+LORBIT = 11
+LREAL = Auto
+LWAVE = False
+MAGMOM = 2*0.6 1*5 5*0.6
+NELM = 100
+NELMIN = 6
+NPAR = 1
+NSW = 99
+PREC = Accurate
+SIGMA = 0.05
diff --git a/test_files/INCAR.hybrid_normal b/test_files/INCAR.hybrid_normal
new file mode 100644
index 00000000..72f48012
--- /dev/null
+++ b/test_files/INCAR.hybrid_normal
@@ -0,0 +1,20 @@
+ALGO = Normal
+LHFCALC = True
+EDIFF = 0.0004
+ENCUT = 520
+IBRION = 2
+ICHARG = 1
+ISIF = 3
+ISMEAR = -5
+ISPIN = 2
+LMAXMIX = 4
+LORBIT = 11
+LREAL = Auto
+LWAVE = False
+MAGMOM = 2*0.6 1*5 5*0.6
+NELM = 100
+NELMIN = 6
+NPAR = 1
+NSW = 99
+PREC = Accurate
+SIGMA = 0.05
diff --git a/test_files/INCAR.metagga_all b/test_files/INCAR.metagga_all
new file mode 100644
index 00000000..d11b7a5d
--- /dev/null
+++ b/test_files/INCAR.metagga_all
@@ -0,0 +1,20 @@
+ALGO = All
+METAGGA = M06L
+EDIFF = 0.0004
+ENCUT = 520
+IBRION = 2
+ICHARG = 1
+ISIF = 3
+ISMEAR = -5
+ISPIN = 2
+LMAXMIX = 4
+LORBIT = 11
+LREAL = Auto
+LWAVE = False
+MAGMOM = 2*0.6 1*5 5*0.6
+NELM = 100
+NELMIN = 6
+NPAR = 1
+NSW = 99
+PREC = Accurate
+SIGMA = 0.05
diff --git a/test_files/INCAR.metagga_fast b/test_files/INCAR.metagga_fast
new file mode 100644
index 00000000..c6d81dc9
--- /dev/null
+++ b/test_files/INCAR.metagga_fast
@@ -0,0 +1,20 @@
+ALGO = Fast
+METAGGA = M06L
+EDIFF = 0.0004
+ENCUT = 520
+IBRION = 2
+ICHARG = 1
+ISIF = 3
+ISMEAR = -5
+ISPIN = 2
+LMAXMIX = 4
+LORBIT = 11
+LREAL = Auto
+LWAVE = False
+MAGMOM = 2*0.6 1*5 5*0.6
+NELM = 100
+NELMIN = 6
+NPAR = 1
+NSW = 99
+PREC = Accurate
+SIGMA = 0.05
diff --git a/test_files/vasp.algo_tet b/test_files/vasp.algo_tet
new file mode 100644
index 00000000..ac25cc07
--- /dev/null
+++ b/test_files/vasp.algo_tet
@@ -0,0 +1,1284 @@
+ running on   64 total cores
+ distrk:  each k-point on   64 cores,    1 groups
+ distr:  one band on   16 cores,    4 groups
+ using from now: INCAR     
+ vasp.5.4.1 24Jun15 (build Jun 30 2016 13:43:19) complex                        
+  
+ POSCAR found type information on POSCAR  Mg H  C  O 
+ POSCAR found :  4 types and      74 ions
+ scaLAPACK will be used
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
+|                                                                             |
+|      You have a (more or less) 'large supercell' and for larger cells       |
+|      it might be more efficient to use real space projection opertators     |
+|      So try LREAL= Auto  in the INCAR   file.                               |
+|      Mind: At the moment your POTCAR file does not contain real space       |
+|       projectors, and has to be modified,  BUT if you                       |
+|      want to do an extremely  accurate calculation you might also keep the  |
+|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+ LDA part: xc-table for Pade appr. of Perdew
+ POSCAR found type information on POSCAR  Mg H  C  O 
+ POSCAR found :  4 types and      74 ions
+ POSCAR, INCAR and KPOINTS ok, starting setup
+ WARNING: small aliasing (wrap around) errors must be expected
+ FFT: planning ...
+ WAVECAR not read
+ entering main loop
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+DAV:   1     0.513316453746E+04    0.51332E+04   -0.28396E+05  7168   0.246E+03
+DAV:   2     0.276493671202E+03   -0.48567E+04   -0.46597E+04  7168   0.568E+02
+DAV:   3    -0.442106533666E+03   -0.71860E+03   -0.71149E+03  7168   0.210E+02
+DAV:   4    -0.496650742096E+03   -0.54544E+02   -0.54215E+02  7168   0.534E+01
+DAV:   5    -0.504278859658E+03   -0.76281E+01   -0.76179E+01  7168   0.136E+01
+ gam= 0.000 g(H,U,f)=  0.332E+03 0.404E+02 0.110E-17 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   6    -0.389819787812E+03    0.11446E+03   -0.76179E+01  7168   0.373E+03 0.000E+00
+ gam= 0.000 trial= 0.400  step= 0.329 mean= 0.400
+ gam= 0.056 g(H,U,f)=  0.156E+02 0.507E+01 0.141E-06 ort(H,U,f) =-0.157E+02 0.146E+02 0.335E-06
+CGA:   7    -0.451231666162E+03   -0.61412E+02   -0.61186E+02  7168   0.207E+02-0.108E+01
+ gam= 0.056 trial= 0.396  step= 0.523 mean= 0.396
+ gam= 0.536 g(H,U,f)=  0.962E+01 0.147E+01 0.516E-20 ort(H,U,f) =-0.313E+01 0.306E+01 0.952E-20
+CGA:   8    -0.456614846200E+03   -0.53832E+01   -0.53882E+01  7168   0.111E+02-0.773E-01
+ gam= 0.536 trial= 0.403  step= 0.306 mean= 0.403
+ gam= 0.473 g(H,U,f)=  0.456E+01 0.681E+00 0.635E-14 ort(H,U,f) =-0.193E+01 0.193E+01 0.171E-13
+CGA:   9    -0.458304374323E+03   -0.16895E+01   -0.16902E+01  7168   0.524E+01-0.255E-02
+ gam= 0.473 trial= 0.398  step= 0.395 mean= 0.398
+ gam= 0.477 g(H,U,f)=  0.225E+01 0.249E+00 0.597E-12 ort(H,U,f) =-0.874E+00 0.871E+00 0.243E-11
+CGA:  10    -0.459339677334E+03   -0.10353E+01   -0.10353E+01  7168   0.250E+01-0.232E-02
+ gam= 0.477 trial= 0.398  step= 0.382 mean= 0.398
+ gam= 0.358 g(H,U,f)=  0.825E+00 0.712E-01 0.502E-15 ort(H,U,f) =-0.326E+00 0.324E+00 0.246E-14
+CGA:  11    -0.459816942209E+03   -0.47726E+00   -0.47722E+00  7168   0.897E+00-0.157E-02
+ gam= 0.358 trial= 0.397  step= 0.431 mean= 0.397
+ gam= 0.410 g(H,U,f)=  0.350E+00 0.180E-01 0.167E-11 ort(H,U,f) =-0.843E-01 0.840E-01-0.113E-10
+CGA:  12    -0.460009856790E+03   -0.19291E+00   -0.19293E+00  7168   0.368E+00-0.235E-03
+ gam= 0.410 trial= 0.399  step= 0.417 mean= 0.399
+ gam= 0.305 g(H,U,f)=  0.106E+00 0.587E-02 0.345E-06 ort(H,U,f) =-0.238E-01 0.237E-01-0.533E-06
+CGA:  13    -0.460086598203E+03   -0.76741E-01   -0.76743E-01  7168   0.112E+00-0.861E-04
+ gam= 0.305 trial= 0.400  step= 0.457 mean= 0.400
+ gam= 0.348 g(H,U,f)=  0.366E-01 0.241E-02 0.177E-05 ort(H,U,f) =-0.666E-02 0.655E-02 0.715E-06
+CGA:  14    -0.460112209558E+03   -0.25611E-01   -0.25615E-01  7168   0.390E-01-0.115E-03
+ gam= 0.348 trial= 0.402  step= 0.488 mean= 0.402
+ gam= 0.341 g(H,U,f)=  0.125E-01 0.787E-03 0.118E-05 ort(H,U,f) =-0.202E-02 0.201E-02 0.142E-05
+CGA:  15    -0.460121724581E+03   -0.95150E-02   -0.95155E-02  7168   0.133E-01-0.645E-05
+ gam= 0.341 trial= 0.407  step= 0.518 mean= 0.407
+ gam= 0.352 g(H,U,f)=  0.449E-02 0.187E-03 0.126E-06 ort(H,U,f) =-0.424E-03 0.453E-03 0.312E-06
+CGA:  16    -0.460125173061E+03   -0.34485E-02   -0.34468E-02  7168   0.468E-02 0.295E-04
+ gam= 0.352 trial= 0.412  step= 0.559 mean= 0.412
+ gam= 0.363 g(H,U,f)=  0.165E-02 0.526E-04 0.658E-08 ort(H,U,f) =-0.646E-04 0.748E-04 0.214E-07
+CGA:  17    -0.460126484181E+03   -0.13111E-02   -0.13104E-02  7168   0.170E-02 0.103E-04
+ gam= 0.363 trial= 0.420  step= 0.596 mean= 0.420
+ gam= 0.408 g(H,U,f)=  0.668E-03 0.245E-04 0.526E-09 ort(H,U,f) =-0.257E-04 0.232E-04 0.145E-08
+CGA:  18    -0.460126991752E+03   -0.50757E-03   -0.50780E-03  7168   0.693E-03-0.251E-05
+ gam= 0.408 trial= 0.428  step= 0.665 mean= 0.428
+ gam= 0.451 g(H,U,f)=  0.301E-03 0.116E-04 0.209E-10 ort(H,U,f) =-0.186E-04 0.108E-04 0.857E-10
+CGA:  19    -0.460127220978E+03   -0.22923E-03   -0.23015E-03  7168   0.312E-03-0.775E-05
+ gam= 0.451 trial= 0.440  step= 0.746 mean= 0.440
+ gam= 0.513 g(H,U,f)=  0.155E-03 0.573E-05 0.706E-12 ort(H,U,f) =-0.144E-04 0.341E-05 0.447E-11
+CGA:  20    -0.460127334475E+03   -0.11350E-03   -0.11518E-03  7168   0.160E-03-0.110E-04
+ gam= 0.513 trial= 0.456  step= 0.810 mean= 0.456
+ gam= 0.555 g(H,U,f)=  0.863E-04 0.265E-05 0.116E-12 ort(H,U,f) =-0.878E-05 0.105E-06 0.794E-12
+CGA:  21    -0.460127395559E+03   -0.61084E-04   -0.62622E-04  7168   0.889E-04-0.868E-05
+ gam= 0.555 trial= 0.473  step= 0.833 mean= 0.473
+ gam= 0.574 g(H,U,f)=  0.497E-04 0.143E-05 0.125E-12 ort(H,U,f) =-0.482E-06-0.122E-05-0.559E-12
+CGA:  22    -0.460127430279E+03   -0.34720E-04   -0.35027E-04  7168   0.511E-04-0.171E-05
+ gam= 0.574 trial= 0.491  step= 0.873 mean= 0.491
+ gam= 0.627 g(H,U,f)=  0.309E-04 0.116E-05 0.693E-12 ort(H,U,f) = 0.300E-05-0.464E-06-0.153E-11
+CGA:  23    -0.460127452637E+03   -0.22358E-04   -0.21875E-04  7168   0.320E-04 0.253E-05
+ gam= 0.627 trial= 0.510  step= 0.937 mean= 0.510
+ gam= 0.690 g(H,U,f)=  0.214E-04 0.669E-06 0.266E-11 ort(H,U,f) = 0.266E-05 0.291E-06-0.202E-11
+CGA:  24    -0.460127469034E+03   -0.16397E-04   -0.15766E-04  7168   0.221E-04 0.295E-05
+ gam= 0.690 trial= 0.532  step= 1.079 mean= 0.532
+ gam= 0.797 g(H,U,f)=  0.173E-04 0.278E-06 0.255E-10 ort(H,U,f) = 0.133E-05-0.189E-06 0.195E-10
+CGA:  25    -0.460127482365E+03   -0.13331E-04   -0.13020E-04  7168   0.176E-04 0.114E-05
+ gam= 0.797 trial= 0.559  step= 1.144 mean= 0.559
+ gam= 0.784 g(H,U,f)=  0.134E-04 0.453E-06 0.442E-10 ort(H,U,f) = 0.401E-06-0.444E-06 0.629E-10
+CGA:  26    -0.460127492954E+03   -0.10589E-04   -0.10602E-04  7168   0.138E-04-0.427E-07
+ gam= 0.784 trial= 0.588  step= 0.983 mean= 0.588
+ gam= 0.594 g(H,U,f)=  0.779E-05 0.403E-06 0.645E-08 ort(H,U,f) = 0.719E-06-0.153E-06-0.164E-07
+CGA:  27    -0.460127499837E+03   -0.68827E-05   -0.67710E-05  7168   0.820E-05 0.549E-06
+ gam= 0.594 trial= 0.608  step= 0.910 mean= 0.608
+ gam= 0.524 g(H,U,f)=  0.397E-05 0.298E-06 0.263E-07 ort(H,U,f) = 0.248E-06 0.169E-06-0.124E-07
+CGA:  28    -0.460127503780E+03   -0.39430E-05   -0.38808E-05  7168   0.430E-05 0.404E-06
+ gam= 0.524 trial= 0.623  step= 0.996 mean= 0.623
+ gam= 0.548 g(H,U,f)=  0.230E-05 0.429E-07 0.152E-07 ort(H,U,f) =-0.980E-07 0.644E-07 0.147E-07
+CGA:  29    -0.460127506024E+03   -0.22441E-05   -0.22468E-05  7168   0.236E-05-0.190E-07
+ gam= 0.548 trial= 0.642  step= 1.068 mean= 0.642
+ gam= 0.568 g(H,U,f)=  0.131E-05 0.219E-07 0.210E-08 ort(H,U,f) =-0.116E-06-0.456E-07 0.577E-08
+CGA:  30    -0.460127507248E+03   -0.12238E-05   -0.12533E-05  7168   0.134E-05-0.156E-06
+ gam= 0.568 trial= 0.663  step= 1.049 mean= 0.663
+ gam= 0.609 g(H,U,f)=  0.768E-06 0.462E-07 0.832E-09 ort(H,U,f) =-0.383E-07-0.337E-07-0.179E-08
+CGA:  31    -0.460127507890E+03   -0.64290E-06   -0.65574E-06  7168   0.815E-06-0.738E-07
+ gam= 0.609 trial= 0.682  step= 0.965 mean= 0.682
+ gam= 0.583 g(H,U,f)=  0.443E-06 0.308E-07 0.239E-08 ort(H,U,f) = 0.256E-07 0.452E-08-0.290E-08
+CGA:  32    -0.460127508266E+03   -0.37589E-06   -0.37174E-06  7168   0.476E-06 0.273E-07
+ gam= 0.583 trial= 0.697  step= 0.923 mean= 0.697
+ gam= 0.512 g(H,U,f)=  0.232E-06 0.774E-08 0.342E-08 ort(H,U,f) = 0.441E-07 0.130E-07 0.433E-09
+CGA:  33    -0.460127508500E+03   -0.23343E-06   -0.22686E-06  7168   0.244E-06 0.576E-07
+ gam= 0.512 trial= 0.708  step= 1.022 mean= 0.708
+ gam= 0.569 g(H,U,f)=  0.135E-06 0.182E-08 0.226E-08 ort(H,U,f) = 0.253E-07-0.650E-09 0.372E-08
+CGA:  34    -0.460127508644E+03   -0.14386E-06   -0.13943E-06  7168   0.139E-06 0.284E-07
+ gam= 0.569 trial= 0.724  step= 1.592 mean= 0.724
+ gam= 1.336 g(H,U,f)=  0.177E-06 0.761E-08 0.111E-08 ort(H,U,f) =-0.387E-07-0.678E-08-0.413E-08
+CGA:  35    -0.460127508749E+03   -0.10544E-06   -0.12326E-06  7168   0.185E-06-0.497E-07
+ gam= 1.336 trial= 0.767  step= 2.084 mean= 0.767
+ gam= 0.000 g(H,U,f)=  0.477E-06 0.324E-07 0.106E-06 ort(H,U,f) =-0.152E-06-0.163E-07-0.109E-06
+CGA:  36    -0.460127508759E+03   -0.10245E-07   -0.12394E-06  7168   0.615E-06-0.277E-06
+ gam= 0.000 trial= 0.833  step= 0.588 mean= 0.833
+ gam= 0.337 g(H,U,f)=  0.125E-06 0.130E-07 0.693E-07 ort(H,U,f) = 0.571E-07 0.806E-08 0.904E-07
+CGA:  37    -0.460127508919E+03   -0.15991E-06   -0.18089E-06  7168   0.207E-06 0.156E-06
+ gam= 0.337 trial= 0.821  step= 0.553 mean= 0.821
+ gam= 0.000 g(H,U,f)=  0.382E-07 0.449E-08 0.349E-07 ort(H,U,f) = 0.412E-07 0.980E-08 0.737E-07
+CGA:  38    -0.460127508971E+03   -0.51630E-07   -0.71779E-07  7168   0.776E-07 0.125E-06
+ gam= 0.000 trial= 0.807  step= 0.558 mean= 0.807
+ gam= 0.000 g(H,U,f)=  0.183E-07 0.283E-08 0.241E-07 ort(H,U,f) = 0.163E-07 0.304E-08 0.310E-07
+CGA:  39    -0.460127508986E+03   -0.14785E-07   -0.21635E-07  7168   0.452E-07 0.504E-07
+ gam= 0.000 trial= 0.795  step= 0.498 mean= 0.795
+ gam= 0.000 g(H,U,f)=  0.123E-07 0.157E-08 0.176E-07 ort(H,U,f) = 0.130E-07 0.199E-08 0.220E-07
+CGA:  40    -0.460127508991E+03   -0.54861E-08   -0.11256E-07  7168   0.315E-07 0.370E-07
+ gam= 0.000 trial= 0.780  step= 0.460 mean= 0.780
+   1 F= -.46012751E+03 E0= -.46012751E+03  d E =-.460128E+03
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.847E+00 0.331E-01 0.881E-06 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.459749866959E+03    0.37764E+00    0.00000E+00  7168   0.880E+00 0.000E+00
+ gam= 0.000 trial= 0.764  step= 0.717 mean= 0.764
+ gam= 0.283 g(H,U,f)=  0.244E+00 0.526E-02 0.645E-06 ort(H,U,f) = 0.107E-01-0.105E-01-0.515E-06
+CGA:   2    -0.460065334976E+03   -0.31547E+00   -0.31548E+00  7168   0.249E+00 0.205E-03
+ gam= 0.283 trial= 0.762  step= 0.518 mean= 0.762
+ gam= 0.318 g(H,U,f)=  0.772E-01 0.211E-02 0.335E-06 ort(H,U,f) =-0.886E-03 0.899E-03 0.408E-06
+CGA:   3    -0.460129848405E+03   -0.64513E-01   -0.64513E-01  7168   0.793E-01 0.132E-04
+ gam= 0.318 trial= 0.749  step= 0.280 mean= 0.749
+ gam= 0.259 g(H,U,f)=  0.199E-01 0.635E-03 0.108E-06 ort(H,U,f) =-0.123E-02 0.128E-02 0.285E-06
+CGA:   4    -0.460140948821E+03   -0.11100E-01   -0.11103E-01  7168   0.205E-01 0.487E-04
+ gam= 0.259 trial= 0.726  step= 0.291 mean= 0.726
+ gam= 0.301 g(H,U,f)=  0.599E-02 0.197E-03 0.751E-07 ort(H,U,f) =-0.492E-03 0.489E-03 0.149E-06
+CGA:   5    -0.460143941908E+03   -0.29931E-02   -0.29925E-02  7168   0.618E-02-0.220E-05
+ gam= 0.301 trial= 0.704  step= 0.348 mean= 0.704
+ gam= 0.280 g(H,U,f)=  0.164E-02 0.956E-04 0.952E-07 ort(H,U,f) =-0.213E-03 0.212E-03 0.146E-06
+CGA:   6    -0.460145017469E+03   -0.10756E-02   -0.10755E-02  7168   0.173E-02-0.128E-05
+ gam= 0.280 trial= 0.686  step= 0.388 mean= 0.686
+ gam= 0.355 g(H,U,f)=  0.560E-03 0.542E-04 0.704E-07 ort(H,U,f) =-0.112E-03 0.118E-03 0.137E-06
+CGA:   7    -0.460145352655E+03   -0.33519E-03   -0.33613E-03  7168   0.615E-03 0.629E-05
+ gam= 0.355 trial= 0.671  step= 0.449 mean= 0.671
+ gam= 0.439 g(H,U,f)=  0.240E-03 0.301E-04 0.395E-07 ort(H,U,f) =-0.639E-04 0.690E-04 0.958E-07
+CGA:   8    -0.460145490433E+03   -0.13778E-03   -0.13837E-03  7168   0.270E-03 0.527E-05
+ gam= 0.439 trial= 0.660  step= 0.527 mean= 0.660
+ gam= 0.483 g(H,U,f)=  0.121E-03 0.889E-05 0.211E-07 ort(H,U,f) =-0.314E-04 0.330E-04 0.610E-07
+CGA:   9    -0.460145562091E+03   -0.71658E-04   -0.71772E-04  7168   0.130E-03 0.168E-05
+ gam= 0.483 trial= 0.654  step= 0.531 mean= 0.654
+ gam= 0.428 g(H,U,f)=  0.545E-04 0.122E-05 0.140E-07 ort(H,U,f) =-0.782E-05 0.817E-05 0.329E-07
+CGA:  10    -0.460145596865E+03   -0.34773E-04   -0.34798E-04  7168   0.557E-04 0.379E-06
+ gam= 0.428 trial= 0.648  step= 0.536 mean= 0.648
+ gam= 0.356 g(H,U,f)=  0.198E-04 0.889E-07 0.566E-32 ort(H,U,f) = 0.434E-06 0.283E-06 0.101E-30
+CGA:  11    -0.460145611808E+03   -0.14943E-04   -0.14984E-04  7168   0.199E-04 0.717E-06
+ gam= 0.356 trial= 0.642  step= 0.540 mean= 0.642
+ gam= 0.359 g(H,U,f)=  0.704E-05 0.872E-07 0.610E-31 ort(H,U,f) = 0.537E-06-0.325E-06-0.343E-30
+CGA:  12    -0.460145617224E+03   -0.54169E-05   -0.54277E-05  7168   0.713E-05 0.211E-06
+ gam= 0.359 trial= 0.637  step= 0.565 mean= 0.637
+ gam= 0.358 g(H,U,f)=  0.244E-05 0.114E-06 0.105E-30 ort(H,U,f) =-0.132E-06-0.119E-06-0.187E-30
+CGA:  13    -0.460145619270E+03   -0.20456E-05   -0.20366E-05  7168   0.255E-05-0.251E-06
+ gam= 0.358 trial= 0.633  step= 0.674 mean= 0.633
+ gam= 0.418 g(H,U,f)=  0.978E-06 0.902E-07 0.116E-29 ort(H,U,f) =-0.369E-06 0.611E-07 0.304E-30
+CGA:  14    -0.460145620094E+03   -0.82413E-06   -0.83046E-06  7168   0.107E-05-0.308E-06
+ gam= 0.418 trial= 0.635  step= 0.745 mean= 0.635
+ gam= 0.460 g(H,U,f)=  0.468E-06 0.235E-07 0.374E-29 ort(H,U,f) =-0.273E-06 0.506E-07 0.549E-29
+CGA:  15    -0.460145620432E+03   -0.33791E-06   -0.35010E-06  7168   0.491E-06-0.222E-06
+ gam= 0.460 trial= 0.641  step= 0.667 mean= 0.641
+ gam= 0.346 g(H,U,f)=  0.165E-06 0.517E-08 0.152E-29 ort(H,U,f) =-0.644E-07 0.186E-07 0.792E-29
+CGA:  16    -0.460145620561E+03   -0.12918E-06   -0.12980E-06  7168   0.170E-06-0.459E-07
+ gam= 0.346 trial= 0.642  step= 0.483 mean= 0.642
+ gam= 0.331 g(H,U,f)=  0.548E-07 0.140E-08 0.215E-29 ort(H,U,f) = 0.321E-07 0.597E-08 0.795E-29
+CGA:  17    -0.460145620595E+03   -0.34197E-07   -0.37210E-07  7168   0.562E-07 0.380E-07
+ gam= 0.331 trial= 0.634  step= 0.391 mean= 0.634
+ gam= 0.395 g(H,U,f)=  0.216E-07 0.522E-09 0.275E-29 ort(H,U,f) = 0.239E-07 0.193E-08 0.758E-29
+CGA:  18    -0.460145620606E+03   -0.10303E-07   -0.13429E-07  7168   0.222E-07 0.258E-07
+ gam= 0.395 trial= 0.622  step= 0.413 mean= 0.622
+ gam= 0.000 g(H,U,f)=  0.104E-07 0.264E-09 0.149E-29 ort(H,U,f) = 0.117E-07 0.720E-09 0.592E-29
+CGA:  19    -0.460145620611E+03   -0.53842E-08   -0.66874E-08  7168   0.107E-07 0.124E-07
+ gam= 0.000 trial= 0.612  step= 3.001 mean= 0.612
+ gam= 0.000 g(H,U,f)=  0.987E-07 0.107E-08 0.211E-27 ort(H,U,f) =-0.211E-07-0.248E-09-0.162E-27
+CGA:  20    -0.460145620602E+03    0.94442E-08   -0.16040E-07  7168   0.998E-07-0.214E-07
+ gam= 0.000 trial= 0.731  step= 0.406 mean= 0.731
+ gam= 0.071 g(H,U,f)=  0.705E-08 0.493E-10 0.498E-30 ort(H,U,f) = 0.129E-07-0.139E-09 0.120E-28
+CGA:  21    -0.460145620620E+03   -0.18204E-07   -0.20271E-07  7168   0.710E-08 0.128E-07
+ gam= 0.071 trial= 0.715  step= 0.341 mean= 0.715
+ gam= 0.211 g(H,U,f)=  0.147E-08 0.241E-10 0.282E-29 ort(H,U,f) = 0.308E-08 0.219E-10 0.367E-29
+CGA:  22    -0.460145620621E+03   -0.75670E-09   -0.13640E-08  7168   0.150E-08 0.310E-08
+ gam= 0.211 trial= 0.696  step= 0.280 mean= 0.696
+   2 F= -.46014562E+03 E0= -.46014562E+03  d E =-.181116E-01
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.177E+01 0.549E-01 0.785E-20 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.459414785935E+03    0.73083E+00    0.00000E+00  7168   0.183E+01 0.000E+00
+ gam= 0.000 trial= 0.675  step= 0.585 mean= 0.675
+ gam= 0.396 g(H,U,f)=  0.722E+00 0.257E-02 0.932E-22 ort(H,U,f) = 0.225E-02-0.171E-02-0.105E-21
+CGA:   2    -0.459949258693E+03   -0.53447E+00   -0.53458E+00  7168   0.725E+00 0.540E-03
+ gam= 0.396 trial= 0.671  step= 0.417 mean= 0.671
+ gam= 0.361 g(H,U,f)=  0.257E+00 0.450E-02 0.156E-21 ort(H,U,f) = 0.313E-02-0.281E-02 0.206E-21
+CGA:   3    -0.460100611519E+03   -0.15135E+00   -0.15128E+00  7168   0.262E+00 0.318E-03
+ gam= 0.361 trial= 0.658  step= 0.298 mean= 0.658
+ gam= 0.285 g(H,U,f)=  0.720E-01 0.253E-02 0.165E-21 ort(H,U,f) =-0.245E-02 0.241E-02-0.237E-20
+CGA:   4    -0.460139575113E+03   -0.38964E-01   -0.38977E-01  7168   0.745E-01-0.391E-04
+ gam= 0.285 trial= 0.640  step= 0.278 mean= 0.640
+ gam= 0.252 g(H,U,f)=  0.178E-01 0.936E-03 0.238E-20 ort(H,U,f) =-0.191E-02 0.186E-02-0.559E-20
+CGA:   5    -0.460149929836E+03   -0.10355E-01   -0.10356E-01  7168   0.188E-01-0.488E-04
+ gam= 0.252 trial= 0.622  step= 0.357 mean= 0.622
+ gam= 0.277 g(H,U,f)=  0.493E-02 0.269E-03 0.220E-19 ort(H,U,f) =-0.693E-03 0.660E-03-0.602E-20
+CGA:   6    -0.460153285415E+03   -0.33556E-02   -0.33514E-02  7168   0.520E-02-0.336E-04
+ gam= 0.277 trial= 0.609  step= 0.383 mean= 0.609
+ gam= 0.352 g(H,U,f)=  0.169E-02 0.142E-03 0.204E-18 ort(H,U,f) =-0.326E-03 0.313E-03 0.153E-18
+CGA:   7    -0.460154281982E+03   -0.99657E-03   -0.99501E-03  7168   0.183E-02-0.135E-04
+ gam= 0.352 trial= 0.597  step= 0.445 mean= 0.597
+ gam= 0.376 g(H,U,f)=  0.603E-03 0.854E-04 0.401E-18 ort(H,U,f) =-0.196E-03 0.196E-03 0.116E-17
+CGA:   8    -0.460154688110E+03   -0.40613E-03   -0.40614E-03  7168   0.689E-03 0.255E-06
+ gam= 0.376 trial= 0.590  step= 0.524 mean= 0.590
+ gam= 0.520 g(H,U,f)=  0.321E-03 0.373E-04 0.230E-18 ort(H,U,f) =-0.102E-03 0.103E-03 0.205E-17
+CGA:   9    -0.460154868654E+03   -0.18054E-03   -0.18058E-03  7168   0.358E-03 0.969E-06
+ gam= 0.520 trial= 0.587  step= 0.547 mean= 0.587
+ gam= 0.399 g(H,U,f)=  0.139E-03 0.424E-05 0.446E-17 ort(H,U,f) =-0.309E-04 0.295E-04 0.153E-16
+CGA:  10    -0.460154966815E+03   -0.98161E-04   -0.98135E-04  7168   0.143E-03-0.136E-05
+ gam= 0.399 trial= 0.585  step= 0.541 mean= 0.585
+ gam= 0.377 g(H,U,f)=  0.534E-04 0.439E-06 0.115E-16 ort(H,U,f) =-0.157E-05 0.103E-05 0.377E-16
+CGA:  11    -0.460155005403E+03   -0.38588E-04   -0.38576E-04  7168   0.539E-04-0.541E-06
+ gam= 0.377 trial= 0.582  step= 0.529 mean= 0.582
+ gam= 0.323 g(H,U,f)=  0.173E-04 0.133E-06 0.219E-18 ort(H,U,f) = 0.519E-06-0.780E-06-0.690E-17
+CGA:  12    -0.460155019604E+03   -0.14200E-04   -0.14193E-04  7168   0.174E-04-0.261E-06
+ gam= 0.323 trial= 0.580  step= 0.614 mean= 0.580
+ gam= 0.387 g(H,U,f)=  0.651E-05 0.230E-06 0.191E-20 ort(H,U,f) =-0.811E-06-0.273E-06-0.191E-20
+CGA:  13    -0.460155024903E+03   -0.52990E-05   -0.53174E-05  7168   0.674E-05-0.108E-05
+ gam= 0.387 trial= 0.581  step= 0.652 mean= 0.581
+ gam= 0.433 g(H,U,f)=  0.267E-05 0.245E-06 0.879E-20 ort(H,U,f) =-0.103E-05 0.969E-07 0.728E-21
+CGA:  14    -0.460155026930E+03   -0.20276E-05   -0.20606E-05  7168   0.292E-05-0.937E-06
+ gam= 0.433 trial= 0.585  step= 0.627 mean= 0.585
+ gam= 0.347 g(H,U,f)=  0.929E-06 0.835E-07 0.112E-19 ort(H,U,f) =-0.334E-06 0.156E-06 0.830E-20
+CGA:  15    -0.460155027714E+03   -0.78391E-06   -0.78765E-06  7168   0.101E-05-0.179E-06
+ gam= 0.347 trial= 0.587  step= 0.533 mean= 0.587
+ gam= 0.331 g(H,U,f)=  0.304E-06 0.320E-07 0.131E-19 ort(H,U,f) = 0.666E-07 0.803E-07 0.105E-19
+CGA:  16    -0.460155027964E+03   -0.24946E-06   -0.25347E-06  7168   0.336E-06 0.147E-06
+ gam= 0.331 trial= 0.584  step= 0.405 mean= 0.584
+ gam= 0.345 g(H,U,f)=  0.991E-07 0.166E-07 0.168E-19 ort(H,U,f) = 0.839E-07 0.424E-07 0.123E-19
+CGA:  17    -0.460155028030E+03   -0.66488E-07   -0.77790E-07  7168   0.116E-06 0.126E-06
+ gam= 0.345 trial= 0.575  step= 0.345 mean= 0.575
+ gam= 0.000 g(H,U,f)=  0.421E-07 0.941E-08 0.193E-19 ort(H,U,f) = 0.535E-07 0.234E-07 0.124E-19
+CGA:  18    -0.460155028049E+03   -0.18583E-07   -0.27464E-07  7168   0.515E-07 0.770E-07
+ gam= 0.000 trial= 0.564  step= 0.476 mean= 0.564
+ gam= 0.000 g(H,U,f)=  0.165E-07 0.587E-08 0.222E-19 ort(H,U,f) = 0.205E-07 0.737E-08 0.723E-20
+CGA:  19    -0.460155028060E+03   -0.11016E-07   -0.12257E-07  7168   0.224E-07 0.278E-07
+ gam= 0.000 trial= 0.559  step= 0.482 mean= 0.559
+ gam= 0.000 g(H,U,f)=  0.988E-08 0.391E-08 0.254E-19 ort(H,U,f) = 0.122E-07 0.478E-08 0.817E-20
+CGA:  20    -0.460155028065E+03   -0.47148E-08   -0.53922E-08  7168   0.138E-07 0.170E-07
+ gam= 0.000 trial= 0.556  step= 0.344 mean= 0.556
+   3 F= -.46015503E+03 E0= -.46015503E+03  d E =-.940744E-02
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.207E+00 0.383E-02 0.164E-15 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460105078719E+03    0.49949E-01    0.00000E+00  7168   0.211E+00 0.000E+00
+ gam= 0.000 trial= 0.545  step= 0.346 mean= 0.545
+ gam= 0.288 g(H,U,f)=  0.602E-01 0.492E-03 0.729E-16 ort(H,U,f) =-0.117E-02 0.102E-02 0.146E-15
+CGA:   2    -0.460141488814E+03   -0.36410E-01   -0.36411E-01  7168   0.607E-01-0.148E-03
+ gam= 0.288 trial= 0.535  step= 0.415 mean= 0.535
+ gam= 0.406 g(H,U,f)=  0.243E-01 0.370E-03 0.918E-17 ort(H,U,f) =-0.136E-03 0.203E-03-0.659E-16
+CGA:   3    -0.460154078479E+03   -0.12590E-01   -0.12593E-01  7168   0.246E-01 0.668E-04
+ gam= 0.406 trial= 0.529  step= 0.294 mean= 0.529
+ gam= 0.313 g(H,U,f)=  0.749E-02 0.221E-03 0.464E-16 ort(H,U,f) =-0.337E-03 0.372E-03-0.794E-16
+CGA:   4    -0.460157703532E+03   -0.36251E-02   -0.36289E-02  7168   0.771E-02 0.345E-04
+ gam= 0.313 trial= 0.517  step= 0.283 mean= 0.517
+ gam= 0.236 g(H,U,f)=  0.168E-02 0.139E-03 0.110E-15 ort(H,U,f) =-0.244E-03 0.251E-03 0.307E-17
+CGA:   5    -0.460158795091E+03   -0.10916E-02   -0.10924E-02  7168   0.182E-02 0.723E-05
+ gam= 0.236 trial= 0.506  step= 0.395 mean= 0.506
+ gam= 0.398 g(H,U,f)=  0.646E-03 0.775E-04 0.293E-15 ort(H,U,f) =-0.166E-03 0.144E-03 0.126E-15
+CGA:   6    -0.460159155699E+03   -0.36061E-03   -0.35939E-03  7168   0.724E-03-0.220E-04
+ gam= 0.398 trial= 0.500  step= 0.410 mean= 0.500
+ gam= 0.361 g(H,U,f)=  0.227E-03 0.340E-04 0.506E-15 ort(H,U,f) =-0.113E-03 0.883E-04 0.222E-15
+CGA:   7    -0.460159303471E+03   -0.14777E-03   -0.14664E-03  7168   0.261E-03-0.252E-04
+ gam= 0.361 trial= 0.496  step= 0.484 mean= 0.496
+ gam= 0.468 g(H,U,f)=  0.109E-03 0.132E-04 0.859E-15 ort(H,U,f) =-0.528E-04 0.407E-04 0.635E-15
+CGA:   8    -0.460159364586E+03   -0.61114E-04   -0.61047E-04  7168   0.122E-03-0.121E-04
+ gam= 0.468 trial= 0.495  step= 0.510 mean= 0.495
+ gam= 0.407 g(H,U,f)=  0.461E-04 0.371E-05 0.146E-14 ort(H,U,f) =-0.207E-04 0.169E-04 0.124E-14
+CGA:   9    -0.460159394282E+03   -0.29696E-04   -0.29724E-04  7168   0.498E-04-0.376E-05
+ gam= 0.407 trial= 0.496  step= 0.542 mean= 0.496
+ gam= 0.385 g(H,U,f)=  0.187E-04 0.465E-06 0.244E-14 ort(H,U,f) =-0.542E-05 0.361E-05 0.151E-14
+CGA:  10    -0.460159407313E+03   -0.13031E-04   -0.13073E-04  7168   0.192E-04-0.180E-05
+ gam= 0.385 trial= 0.498  step= 0.509 mean= 0.498
+ gam= 0.284 g(H,U,f)=  0.541E-05 0.427E-07 0.377E-14 ort(H,U,f) =-0.843E-06 0.424E-07 0.104E-14
+CGA:  11    -0.460159412016E+03   -0.47030E-05   -0.47076E-05  7168   0.545E-05-0.800E-06
+ gam= 0.284 trial= 0.499  step= 0.499 mean= 0.499
+ gam= 0.272 g(H,U,f)=  0.145E-05 0.340E-07 0.578E-14 ort(H,U,f) = 0.346E-06-0.791E-07 0.161E-14
+CGA:  12    -0.460159413320E+03   -0.13047E-05   -0.13046E-05  7168   0.148E-05 0.266E-06
+ gam= 0.272 trial= 0.499  step= 0.503 mean= 0.499
+ gam= 0.332 g(H,U,f)=  0.471E-06 0.209E-07 0.802E-14 ort(H,U,f) = 0.175E-06-0.262E-08 0.232E-14
+CGA:  13    -0.460159413713E+03   -0.39204E-06   -0.39167E-06  7168   0.492E-06 0.172E-06
+ gam= 0.332 trial= 0.499  step= 0.746 mean= 0.499
+ gam= 0.560 g(H,U,f)=  0.263E-06 0.120E-07 0.108E-13 ort(H,U,f) =-0.106E-06 0.116E-07 0.251E-14
+CGA:  14    -0.460159413906E+03   -0.19318E-06   -0.20483E-06  7168   0.275E-06-0.946E-07
+ gam= 0.560 trial= 0.511  step= 0.598 mean= 0.511
+ gam= 0.406 g(H,U,f)=  0.107E-06 0.483E-08 0.123E-13 ort(H,U,f) =-0.993E-08 0.107E-07 0.253E-14
+CGA:  15    -0.460159413972E+03   -0.66444E-07   -0.66499E-07  7168   0.112E-06 0.801E-09
+ gam= 0.406 trial= 0.516  step= 0.286 mean= 0.516
+ gam= 0.000 g(H,U,f)=  0.487E-07 0.262E-08 0.129E-13 ort(H,U,f) = 0.516E-07 0.651E-08 0.193E-14
+CGA:  16    -0.460159413981E+03   -0.93569E-08   -0.16017E-07  7168   0.513E-07 0.581E-07
+ gam= 0.000 trial= 0.504  step= 0.243 mean= 0.504
+   4 F= -.46015941E+03 E0= -.46015941E+03  d E =-.438592E-02
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.233E+00 0.456E-02 0.269E-10 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460097076557E+03    0.62337E-01    0.00000E+00  7168   0.238E+00 0.000E+00
+ gam= 0.000 trial= 0.491  step= 0.342 mean= 0.491
+ gam= 0.283 g(H,U,f)=  0.668E-01 0.550E-03 0.470E-11 ort(H,U,f) =-0.139E-02 0.124E-02 0.128E-10
+CGA:   2    -0.460137727417E+03   -0.40651E-01   -0.40652E-01  7168   0.673E-01-0.150E-03
+ gam= 0.283 trial= 0.484  step= 0.416 mean= 0.484
+ gam= 0.415 g(H,U,f)=  0.275E-01 0.374E-03 0.387E-11 ort(H,U,f) =-0.993E-04 0.175E-03-0.121E-10
+CGA:   3    -0.460151723138E+03   -0.13996E-01   -0.13998E-01  7168   0.279E-01 0.755E-04
+ gam= 0.415 trial= 0.480  step= 0.297 mean= 0.480
+ gam= 0.320 g(H,U,f)=  0.870E-02 0.232E-03 0.108E-10 ort(H,U,f) =-0.331E-03 0.372E-03-0.529E-11
+CGA:   4    -0.460155868516E+03   -0.41454E-02   -0.41490E-02  7168   0.893E-02 0.412E-04
+ gam= 0.320 trial= 0.471  step= 0.285 mean= 0.471
+ gam= 0.238 g(H,U,f)=  0.198E-02 0.148E-03 0.991E-11 ort(H,U,f) =-0.255E-03 0.263E-03 0.632E-11
+CGA:   5    -0.460157140254E+03   -0.12717E-02   -0.12725E-02  7168   0.212E-02 0.828E-05
+ gam= 0.238 trial= 0.462  step= 0.395 mean= 0.462
+ gam= 0.388 g(H,U,f)=  0.743E-03 0.806E-04 0.827E-15 ort(H,U,f) =-0.177E-03 0.151E-03 0.122E-14
+CGA:   6    -0.460157560616E+03   -0.42036E-03   -0.41946E-03  7168   0.824E-03-0.269E-04
+ gam= 0.388 trial= 0.458  step= 0.405 mean= 0.458
+ gam= 0.350 g(H,U,f)=  0.253E-03 0.350E-04 0.633E-21 ort(H,U,f) =-0.120E-03 0.902E-04-0.245E-20
+CGA:   7    -0.460157726250E+03   -0.16563E-03   -0.16485E-03  7168   0.288E-03-0.297E-04
+ gam= 0.350 trial= 0.456  step= 0.481 mean= 0.456
+ gam= 0.460 g(H,U,f)=  0.118E-03 0.141E-04 0.677E-20 ort(H,U,f) =-0.559E-04 0.419E-04-0.164E-19
+CGA:   8    -0.460157792912E+03   -0.66662E-04   -0.66843E-04  7168   0.132E-03-0.140E-04
+ gam= 0.460 trial= 0.457  step= 0.506 mean= 0.457
+ gam= 0.409 g(H,U,f)=  0.498E-04 0.430E-05 0.403E-19 ort(H,U,f) =-0.226E-04 0.183E-04-0.831E-19
+CGA:   9    -0.460157824707E+03   -0.31795E-04   -0.31903E-04  7168   0.541E-04-0.436E-05
+ gam= 0.409 trial= 0.459  step= 0.554 mean= 0.459
+ gam= 0.403 g(H,U,f)=  0.213E-04 0.559E-06 0.159E-18 ort(H,U,f) =-0.623E-05 0.411E-05-0.309E-18
+CGA:  10    -0.460157839105E+03   -0.14398E-04   -0.14498E-04  7168   0.218E-04-0.212E-05
+ gam= 0.403 trial= 0.464  step= 0.512 mean= 0.464
+ gam= 0.287 g(H,U,f)=  0.621E-05 0.516E-07 0.480E-18 ort(H,U,f) =-0.981E-06 0.583E-07-0.224E-18
+CGA:  11    -0.460157844448E+03   -0.53427E-05   -0.53648E-05  7168   0.626E-05-0.923E-06
+ gam= 0.287 trial= 0.467  step= 0.502 mean= 0.467
+ gam= 0.274 g(H,U,f)=  0.168E-05 0.347E-07 0.918E-18 ort(H,U,f) = 0.355E-06-0.947E-07 0.406E-18
+CGA:  12    -0.460157845956E+03   -0.15084E-05   -0.15038E-05  7168   0.171E-05 0.260E-06
+ gam= 0.274 trial= 0.468  step= 0.523 mean= 0.468
+ gam= 0.341 g(H,U,f)=  0.562E-06 0.219E-07 0.141E-17 ort(H,U,f) = 0.132E-06-0.782E-08 0.103E-17
+CGA:  13    -0.460157846426E+03   -0.46985E-06   -0.46646E-06  7168   0.584E-06 0.124E-06
+ gam= 0.341 trial= 0.471  step= 0.855 mean= 0.471
+ gam= 0.741 g(H,U,f)=  0.418E-06 0.145E-07 0.192E-17 ort(H,U,f) =-0.239E-06 0.123E-07 0.288E-17
+CGA:  14    -0.460157846650E+03   -0.22407E-06   -0.26774E-06  7168   0.433E-06-0.227E-06
+ gam= 0.741 trial= 0.490  step= 0.534 mean= 0.490
+ gam= 0.475 g(H,U,f)=  0.200E-06 0.572E-08 0.133E-17 ort(H,U,f) =-0.150E-07 0.128E-07 0.272E-17
+CGA:  15    -0.460157846721E+03   -0.70577E-07   -0.70582E-07  7168   0.205E-06-0.217E-08
+ gam= 0.475 trial= 0.492  step= 0.288 mean= 0.492
+ gam= 0.432 g(H,U,f)=  0.859E-07 0.282E-08 0.110E-17 ort(H,U,f) = 0.781E-07 0.745E-08 0.136E-17
+CGA:  16    -0.460157846741E+03   -0.20606E-07   -0.29438E-07  7168   0.887E-07 0.855E-07
+ gam= 0.432 trial= 0.482  step= 0.212 mean= 0.482
+ gam= 0.000 g(H,U,f)=  0.437E-07 0.180E-08 0.957E-18 ort(H,U,f) = 0.673E-07 0.454E-08 0.727E-18
+CGA:  17    -0.460157846745E+03   -0.36234E-08   -0.13298E-07  7168   0.455E-07 0.719E-07
+ gam= 0.000 trial= 0.469  step= 0.249 mean= 0.469
+   5 F= -.46015785E+03 E0= -.46015785E+03  d E =0.156724E-02
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.154E+00 0.277E-02 0.918E-14 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460108850019E+03    0.48997E-01    0.00000E+00  7168   0.156E+00 0.000E+00
+ gam= 0.000 trial= 0.458  step= 0.375 mean= 0.458
+ gam= 0.342 g(H,U,f)=  0.530E-01 0.374E-03 0.192E-15 ort(H,U,f) =-0.851E-03 0.729E-03 0.139E-14
+CGA:   2    -0.460138155955E+03   -0.29306E-01   -0.29304E-01  7168   0.534E-01-0.122E-03
+ gam= 0.342 trial= 0.454  step= 0.419 mean= 0.454
+ gam= 0.399 g(H,U,f)=  0.211E-01 0.234E-03 0.302E-14 ort(H,U,f) =-0.958E-04 0.166E-03-0.286E-14
+CGA:   3    -0.460149339144E+03   -0.11183E-01   -0.11184E-01  7168   0.213E-01 0.706E-04
+ gam= 0.399 trial= 0.452  step= 0.292 mean= 0.452
+ gam= 0.308 g(H,U,f)=  0.643E-02 0.133E-03 0.460E-14 ort(H,U,f) =-0.203E-03 0.234E-03 0.286E-14
+CGA:   4    -0.460152445550E+03   -0.31064E-02   -0.31088E-02  7168   0.657E-02 0.304E-04
+ gam= 0.308 trial= 0.444  step= 0.285 mean= 0.444
+ gam= 0.248 g(H,U,f)=  0.153E-02 0.978E-04 0.274E-14 ort(H,U,f) =-0.155E-03 0.158E-03 0.491E-14
+CGA:   5    -0.460153383374E+03   -0.93782E-03   -0.93802E-03  7168   0.163E-02 0.236E-05
+ gam= 0.248 trial= 0.436  step= 0.393 mean= 0.436
+ gam= 0.361 g(H,U,f)=  0.536E-03 0.511E-04 0.910E-15 ort(H,U,f) =-0.122E-03 0.972E-04 0.171E-14
+CGA:   6    -0.460153703793E+03   -0.32042E-03   -0.31989E-03  7168   0.587E-03-0.248E-04
+ gam= 0.361 trial= 0.434  step= 0.390 mean= 0.434
+ gam= 0.339 g(H,U,f)=  0.177E-03 0.227E-04 0.768E-15 ort(H,U,f) =-0.786E-04 0.563E-04 0.920E-15
+CGA:   7    -0.460153817184E+03   -0.11339E-03   -0.11291E-03  7168   0.199E-03-0.223E-04
+ gam= 0.339 trial= 0.432  step= 0.486 mean= 0.432
+ gam= 0.462 g(H,U,f)=  0.824E-04 0.961E-05 0.124E-14 ort(H,U,f) =-0.366E-04 0.270E-04 0.130E-14
+CGA:   8    -0.460153863546E+03   -0.46363E-04   -0.46624E-04  7168   0.920E-04-0.954E-05
+ gam= 0.462 trial= 0.434  step= 0.499 mean= 0.434
+ gam= 0.421 g(H,U,f)=  0.355E-04 0.321E-05 0.111E-14 ort(H,U,f) =-0.150E-04 0.126E-04 0.376E-15
+CGA:   9    -0.460153885319E+03   -0.21773E-04   -0.21851E-04  7168   0.387E-04-0.242E-05
+ gam= 0.421 trial= 0.438  step= 0.571 mean= 0.438
+ gam= 0.425 g(H,U,f)=  0.161E-04 0.372E-06 0.103E-14 ort(H,U,f) =-0.427E-05 0.276E-05-0.661E-15
+CGA:  10    -0.460153895996E+03   -0.10677E-04   -0.10778E-04  7168   0.165E-04-0.151E-05
+ gam= 0.425 trial= 0.444  step= 0.511 mean= 0.444
+ gam= 0.301 g(H,U,f)=  0.491E-05 0.550E-07 0.123E-14 ort(H,U,f) =-0.683E-06-0.387E-07-0.294E-15
+CGA:  11    -0.460153900022E+03   -0.40257E-05   -0.40501E-05  7168   0.496E-05-0.722E-06
+ gam= 0.301 trial= 0.448  step= 0.514 mean= 0.448
+ gam= 0.288 g(H,U,f)=  0.140E-05 0.313E-07 0.123E-14 ort(H,U,f) = 0.150E-06-0.837E-07 0.386E-15
+CGA:  12    -0.460153901243E+03   -0.12210E-05   -0.12188E-05  7168   0.143E-05 0.662E-07
+ gam= 0.288 trial= 0.451  step= 0.603 mean= 0.451
+ gam= 0.417 g(H,U,f)=  0.571E-06 0.252E-07 0.108E-14 ort(H,U,f) =-0.107E-06-0.711E-08 0.464E-15
+CGA:  13    -0.460153901671E+03   -0.42803E-06   -0.43666E-06  7168   0.596E-06-0.114E-06
+ gam= 0.417 trial= 0.458  step= 1.011 mean= 0.458
+ gam= 0.000 g(H,U,f)=  0.656E-06 0.187E-07 0.611E-15 ort(H,U,f) =-0.416E-06 0.154E-07 0.198E-15
+CGA:  14    -0.460153901838E+03   -0.16665E-06   -0.27710E-06  7168   0.674E-06-0.400E-06
+ gam= 0.000 trial= 0.486  step= 0.357 mean= 0.486
+ gam= 0.125 g(H,U,f)=  0.763E-07 0.819E-08 0.546E-15 ort(H,U,f) = 0.135E-06 0.109E-07 0.114E-15
+CGA:  15    -0.460153901949E+03   -0.11081E-06   -0.12026E-06  7168   0.845E-07 0.146E-06
+ gam= 0.125 trial= 0.480  step= 0.265 mean= 0.480
+ gam= 0.000 g(H,U,f)=  0.342E-07 0.614E-08 0.496E-15 ort(H,U,f) = 0.520E-07 0.824E-08 0.598E-16
+CGA:  16    -0.460153901956E+03   -0.71450E-08   -0.13602E-07  7168   0.404E-07 0.603E-07
+ gam= 0.000 trial= 0.469  step= 0.245 mean= 0.469
+   6 F= -.46015390E+03 E0= -.46015390E+03  d E =0.394479E-02
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.836E-01 0.146E-02 0.322E-11 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460118170755E+03    0.35731E-01    0.00000E+00  7168   0.851E-01 0.000E+00
+ gam= 0.000 trial= 0.458  step= 0.608 mean= 0.458
+ gam= 0.457 g(H,U,f)=  0.387E-01 0.185E-03 0.183E-11 ort(H,U,f) =-0.297E-03 0.214E-03-0.278E-11
+CGA:   2    -0.460144013095E+03   -0.25842E-01   -0.25848E-01  7168   0.389E-01-0.835E-04
+ gam= 0.457 trial= 0.465  step= 0.367 mean= 0.465
+ gam= 0.310 g(H,U,f)=  0.119E-01 0.110E-03 0.334E-11 ort(H,U,f) =-0.160E-04 0.788E-04 0.850E-12
+CGA:   3    -0.460151140624E+03   -0.71275E-02   -0.71302E-02  7168   0.121E-01 0.628E-04
+ gam= 0.310 trial= 0.460  step= 0.296 mean= 0.460
+ gam= 0.319 g(H,U,f)=  0.376E-02 0.865E-04 0.185E-11 ort(H,U,f) =-0.948E-04 0.100E-03 0.314E-11
+CGA:   4    -0.460152923824E+03   -0.17832E-02   -0.17836E-02  7168   0.385E-02 0.539E-05
+ gam= 0.319 trial= 0.452  step= 0.287 mean= 0.452
+ gam= 0.253 g(H,U,f)=  0.923E-03 0.503E-04 0.542E-12 ort(H,U,f) =-0.943E-04 0.866E-04 0.165E-11
+CGA:   5    -0.460153477407E+03   -0.55358E-03   -0.55296E-03  7168   0.974E-03-0.777E-05
+ gam= 0.253 trial= 0.444  step= 0.364 mean= 0.444
+ gam= 0.303 g(H,U,f)=  0.275E-03 0.199E-04 0.217E-12 ort(H,U,f) =-0.552E-04 0.431E-04 0.610E-12
+CGA:   6    -0.460153654798E+03   -0.17739E-03   -0.17691E-03  7168   0.295E-03-0.121E-04
+ gam= 0.303 trial= 0.440  step= 0.397 mean= 0.440
+ gam= 0.389 g(H,U,f)=  0.105E-03 0.102E-04 0.242E-12 ort(H,U,f) =-0.286E-04 0.227E-04 0.434E-12
+CGA:   7    -0.460153712783E+03   -0.57985E-04   -0.57858E-04  7168   0.115E-03-0.595E-05
+ gam= 0.389 trial= 0.438  step= 0.455 mean= 0.438
+ gam= 0.397 g(H,U,f)=  0.404E-04 0.521E-05 0.233E-12 ort(H,U,f) =-0.142E-04 0.136E-04 0.423E-12
+CGA:   8    -0.460153738350E+03   -0.25567E-04   -0.25573E-04  7168   0.456E-04-0.613E-06
+ gam= 0.397 trial= 0.439  step= 0.518 mean= 0.439
+ gam= 0.517 g(H,U,f)=  0.218E-04 0.183E-05 0.882E-13 ort(H,U,f) =-0.576E-05 0.611E-05 0.208E-12
+CGA:   9    -0.460153750120E+03   -0.11770E-04   -0.11756E-04  7168   0.236E-04 0.353E-06
+ gam= 0.517 trial= 0.443  step= 0.564 mean= 0.443
+ gam= 0.417 g(H,U,f)=  0.967E-05 0.158E-06 0.374E-13 ort(H,U,f) =-0.172E-05 0.118E-05-0.103E-13
+CGA:  10    -0.460153756794E+03   -0.66736E-05   -0.67066E-05  7168   0.983E-05-0.541E-06
+ gam= 0.417 trial= 0.449  step= 0.530 mean= 0.449
+ gam= 0.354 g(H,U,f)=  0.344E-05 0.482E-07 0.408E-13 ort(H,U,f) =-0.293E-06-0.873E-07-0.561E-14
+CGA:  11    -0.460153759324E+03   -0.25305E-05   -0.25461E-05  7168   0.348E-05-0.381E-06
+ gam= 0.354 trial= 0.453  step= 0.520 mean= 0.453
+ gam= 0.310 g(H,U,f)=  0.105E-05 0.310E-07 0.382E-13 ort(H,U,f) =-0.213E-07-0.717E-07 0.829E-15
+CGA:  12    -0.460153760192E+03   -0.86754E-06   -0.87061E-06  7168   0.108E-05-0.931E-07
+ gam= 0.310 trial= 0.456  step= 0.660 mean= 0.456
+ gam= 0.464 g(H,U,f)=  0.465E-06 0.353E-07 0.333E-13 ort(H,U,f) =-0.180E-06 0.129E-08 0.173E-13
+CGA:  13    -0.460153760520E+03   -0.32826E-06   -0.34652E-06  7168   0.500E-06-0.179E-06
+ gam= 0.464 trial= 0.466  step= 0.764 mean= 0.466
+ gam= 0.573 g(H,U,f)=  0.269E-06 0.183E-07 0.155E-13 ort(H,U,f) =-0.177E-06 0.213E-07 0.165E-13
+CGA:  14    -0.460153760656E+03   -0.13616E-06   -0.15937E-06  7168   0.287E-06-0.156E-06
+ gam= 0.573 trial= 0.481  step= 0.491 mean= 0.481
+ gam= 0.333 g(H,U,f)=  0.895E-07 0.595E-08 0.995E-14 ort(H,U,f) =-0.140E-08 0.158E-07 0.940E-14
+CGA:  15    -0.460153760705E+03   -0.48531E-07   -0.48486E-07  7168   0.954E-07 0.145E-07
+ gam= 0.333 trial= 0.482  step= 0.330 mean= 0.482
+ gam= 0.401 g(H,U,f)=  0.349E-07 0.332E-08 0.814E-14 ort(H,U,f) = 0.293E-07 0.762E-08 0.407E-14
+CGA:  16    -0.460153760718E+03   -0.13708E-07   -0.16555E-07  7168   0.382E-07 0.370E-07
+ gam= 0.401 trial= 0.474  step= 0.255 mean= 0.474
+ gam= 0.000 g(H,U,f)=  0.166E-07 0.213E-08 0.692E-14 ort(H,U,f) = 0.225E-07 0.501E-08 0.230E-14
+CGA:  17    -0.460153760722E+03   -0.37398E-08   -0.67561E-08  7168   0.187E-07 0.275E-07
+ gam= 0.000 trial= 0.463  step= 0.296 mean= 0.463
+   7 F= -.46015376E+03 E0= -.46015376E+03  d E =0.141234E-03
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.106E+00 0.271E-02 0.127E-09 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460109512725E+03    0.44248E-01    0.00000E+00  7168   0.109E+00 0.000E+00
+ gam= 0.000 trial= 0.455  step= 0.653 mean= 0.455
+ gam= 0.458 g(H,U,f)=  0.496E-01 0.414E-03 0.123E-09 ort(H,U,f) = 0.273E-03-0.247E-03-0.131E-09
+CGA:   2    -0.460145143386E+03   -0.35631E-01   -0.35628E-01  7168   0.500E-01 0.260E-04
+ gam= 0.458 trial= 0.465  step= 0.351 mean= 0.465
+ gam= 0.302 g(H,U,f)=  0.147E-01 0.335E-03 0.148E-09 ort(H,U,f) =-0.128E-03 0.579E-04 0.826E-10
+CGA:   3    -0.460153929648E+03   -0.87863E-02   -0.87833E-02  7168   0.151E-01-0.703E-04
+ gam= 0.302 trial= 0.459  step= 0.327 mean= 0.459
+ gam= 0.340 g(H,U,f)=  0.502E-02 0.972E-04 0.395E-10 ort(H,U,f) =-0.174E-03 0.174E-03 0.850E-10
+CGA:   4    -0.460156392524E+03   -0.24629E-02   -0.24629E-02  7168   0.512E-02-0.245E-06
+ gam= 0.340 trial= 0.452  step= 0.268 mean= 0.452
+ gam= 0.204 g(H,U,f)=  0.101E-02 0.354E-04 0.133E-10 ort(H,U,f) =-0.760E-04 0.841E-04 0.389E-10
+CGA:   5    -0.460157078102E+03   -0.68558E-03   -0.68630E-03  7168   0.104E-02 0.811E-05
+ gam= 0.204 trial= 0.443  step= 0.353 mean= 0.443
+ gam= 0.322 g(H,U,f)=  0.316E-03 0.194E-04 0.968E-11 ort(H,U,f) =-0.266E-04 0.375E-04 0.187E-10
+CGA:   6    -0.460157261673E+03   -0.18357E-03   -0.18406E-03  7168   0.335E-03 0.109E-04
+ gam= 0.322 trial= 0.439  step= 0.393 mean= 0.439
+ gam= 0.332 g(H,U,f)=  0.995E-04 0.116E-04 0.753E-11 ort(H,U,f) =-0.164E-04 0.242E-04 0.147E-10
+CGA:   7    -0.460157328081E+03   -0.66408E-04   -0.66586E-04  7168   0.111E-03 0.784E-05
+ gam= 0.332 trial= 0.436  step= 0.445 mean= 0.436
+ gam= 0.421 g(H,U,f)=  0.411E-04 0.565E-05 0.383E-11 ort(H,U,f) =-0.110E-04 0.136E-04 0.942E-11
+CGA:   8    -0.460157353396E+03   -0.25315E-04   -0.25304E-04  7168   0.468E-04 0.263E-05
+ gam= 0.421 trial= 0.437  step= 0.548 mean= 0.437
+ gam= 0.528 g(H,U,f)=  0.231E-04 0.162E-05 0.111E-11 ort(H,U,f) =-0.484E-05 0.588E-05 0.454E-11
+CGA:   9    -0.460157366585E+03   -0.13189E-04   -0.13131E-04  7168   0.247E-04 0.103E-05
+ gam= 0.528 trial= 0.442  step= 0.523 mean= 0.442
+ gam= 0.398 g(H,U,f)=  0.963E-05 0.199E-06 0.229E-12 ort(H,U,f) =-0.555E-06 0.156E-05 0.170E-11
+CGA:  10    -0.460157373229E+03   -0.66445E-05   -0.66039E-05  7168   0.983E-05 0.101E-05
+ gam= 0.398 trial= 0.446  step= 0.506 mean= 0.446
+ gam= 0.335 g(H,U,f)=  0.327E-05 0.227E-07 0.182E-13 ort(H,U,f) = 0.535E-06 0.108E-06 0.214E-12
+CGA:  11    -0.460157375835E+03   -0.26058E-05   -0.25867E-05  7168   0.330E-05 0.643E-06
+ gam= 0.335 trial= 0.449  step= 0.496 mean= 0.449
+ gam= 0.322 g(H,U,f)=  0.103E-05 0.267E-07 0.141E-13 ort(H,U,f) = 0.239E-06-0.368E-07-0.711E-13
+CGA:  12    -0.460157376711E+03   -0.87578E-06   -0.87106E-06  7168   0.106E-05 0.202E-06
+ gam= 0.322 trial= 0.452  step= 0.558 mean= 0.452
+ gam= 0.363 g(H,U,f)=  0.366E-06 0.190E-07 0.117E-13 ort(H,U,f) = 0.327E-07-0.255E-08-0.150E-13
+CGA:  13    -0.460157377027E+03   -0.31594E-06   -0.31431E-06  7168   0.385E-06 0.302E-07
+ gam= 0.363 trial= 0.457  step= 0.690 mean= 0.457
+ gam= 0.461 g(H,U,f)=  0.167E-06 0.107E-07 0.892E-14 ort(H,U,f) =-0.717E-07 0.113E-07 0.334E-14
+CGA:  14    -0.460157377156E+03   -0.12960E-06   -0.13662E-06  7168   0.177E-06-0.603E-07
+ gam= 0.461 trial= 0.469  step= 1.751 mean= 0.469
+ gam= 0.000 g(H,U,f)=  0.726E-06 0.494E-08 0.550E-14 ort(H,U,f) =-0.296E-06-0.587E-08 0.145E-14
+CGA:  15    -0.460157377094E+03    0.62180E-07   -0.13107E-06  7168   0.731E-06-0.302E-06
+ gam= 0.000 trial= 0.533  step= 0.412 mean= 0.533
+ gam= 0.101 g(H,U,f)=  0.716E-07 0.184E-08 0.126E-14 ort(H,U,f) = 0.585E-07 0.101E-08-0.155E-14
+CGA:  16    -0.460157377241E+03   -0.14693E-06   -0.15059E-06  7168   0.735E-07 0.595E-07
+ gam= 0.101 trial= 0.527  step= 0.494 mean= 0.527
+ gam= 0.279 g(H,U,f)=  0.197E-07 0.839E-09 0.731E-15 ort(H,U,f) = 0.231E-07 0.124E-08 0.873E-15
+CGA:  17    -0.460157377260E+03   -0.19165E-07   -0.19629E-07  7168   0.205E-07 0.244E-07
+ gam= 0.279 trial= 0.525  step= 0.421 mean= 0.525
+ gam= 0.000 g(H,U,f)=  0.961E-08 0.394E-09 0.548E-15 ort(H,U,f) = 0.130E-07 0.767E-09 0.696E-15
+CGA:  18    -0.460157377265E+03   -0.50495E-08   -0.57515E-08  7168   0.100E-07 0.138E-07
+ gam= 0.000 trial= 0.520  step= 0.763 mean= 0.520
+   8 F= -.46015738E+03 E0= -.46015738E+03  d E =-.361654E-02
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.161E+00 0.455E-02 0.119E-08 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460099468306E+03    0.57909E-01    0.00000E+00  7168   0.166E+00 0.000E+00
+ gam= 0.000 trial= 0.532  step= 0.463 mean= 0.532
+ gam= 0.477 g(H,U,f)=  0.788E-01 0.360E-03 0.127E-09 ort(H,U,f) =-0.396E-03 0.454E-03-0.313E-09
+CGA:   2    -0.460137814585E+03   -0.38346E-01   -0.38347E-01  7168   0.791E-01 0.578E-04
+ gam= 0.477 trial= 0.529  step= 0.400 mean= 0.529
+ gam= 0.324 g(H,U,f)=  0.251E-01 0.568E-03 0.807E-09 ort(H,U,f) = 0.246E-03-0.338E-03-0.263E-09
+CGA:   3    -0.460153646433E+03   -0.15832E-01   -0.15828E-01  7168   0.256E-01-0.919E-04
+ gam= 0.324 trial= 0.522  step= 0.304 mean= 0.522
+ gam= 0.335 g(H,U,f)=  0.835E-02 0.233E-03 0.355E-09 ort(H,U,f) =-0.289E-03 0.269E-03 0.450E-09
+CGA:   4    -0.460157547895E+03   -0.39015E-02   -0.38995E-02  7168   0.858E-02-0.205E-04
+ gam= 0.335 trial= 0.511  step= 0.289 mean= 0.511
+ gam= 0.229 g(H,U,f)=  0.189E-02 0.716E-04 0.128E-09 ort(H,U,f) =-0.151E-03 0.156E-03 0.276E-09
+CGA:   5    -0.460158786790E+03   -0.12389E-02   -0.12394E-02  7168   0.196E-02 0.500E-05
+ gam= 0.229 trial= 0.500  step= 0.342 mean= 0.500
+ gam= 0.265 g(H,U,f)=  0.488E-03 0.313E-04 0.739E-10 ort(H,U,f) =-0.450E-04 0.659E-04 0.132E-09
+CGA:   6    -0.460159120186E+03   -0.33340E-03   -0.33505E-03  7168   0.519E-03 0.209E-04
+ gam= 0.265 trial= 0.492  step= 0.378 mean= 0.492
+ gam= 0.323 g(H,U,f)=  0.150E-03 0.180E-04 0.438E-10 ort(H,U,f) =-0.199E-04 0.362E-04 0.766E-10
+CGA:   7    -0.460159218339E+03   -0.98153E-04   -0.99088E-04  7168   0.168E-03 0.163E-04
+ gam= 0.323 trial= 0.487  step= 0.448 mean= 0.487
+ gam= 0.384 g(H,U,f)=  0.552E-04 0.925E-05 0.190E-10 ort(H,U,f) =-0.139E-04 0.213E-04 0.397E-10
+CGA:   8    -0.460159256975E+03   -0.38636E-04   -0.38777E-04  7168   0.644E-04 0.739E-05
+ gam= 0.384 trial= 0.485  step= 0.506 mean= 0.485
+ gam= 0.495 g(H,U,f)=  0.283E-04 0.362E-05 0.871E-11 ort(H,U,f) =-0.812E-05 0.106E-04 0.186E-10
+CGA:   9    -0.460159274018E+03   -0.17043E-04   -0.17017E-04  7168   0.319E-04 0.250E-05
+ gam= 0.495 trial= 0.486  step= 0.559 mean= 0.486
+ gam= 0.426 g(H,U,f)=  0.130E-04 0.611E-06 0.415E-11 ort(H,U,f) =-0.163E-05 0.359E-05 0.728E-11
+CGA:  10    -0.460159283361E+03   -0.93429E-05   -0.92709E-05  7168   0.136E-04 0.196E-05
+ gam= 0.426 trial= 0.489  step= 0.481 mean= 0.489
+ gam= 0.334 g(H,U,f)=  0.448E-05 0.635E-07 0.220E-11 ort(H,U,f) = 0.475E-06 0.543E-06 0.121E-12
+CGA:  11    -0.460159286829E+03   -0.34676E-05   -0.34717E-05  7168   0.454E-05 0.102E-05
+ gam= 0.334 trial= 0.489  step= 0.533 mean= 0.489
+ gam= 0.340 g(H,U,f)=  0.153E-05 0.145E-07 0.177E-11 ort(H,U,f) = 0.279E-06-0.229E-07-0.792E-12
+CGA:  12    -0.460159288135E+03   -0.13065E-05   -0.13008E-05  7168   0.155E-05 0.256E-06
+ gam= 0.340 trial= 0.491  step= 0.503 mean= 0.491
+ gam= 0.350 g(H,U,f)=  0.526E-06 0.160E-07 0.138E-11 ort(H,U,f) = 0.176E-06-0.201E-07 0.484E-12
+CGA:  13    -0.460159288547E+03   -0.41147E-06   -0.41056E-06  7168   0.542E-06 0.156E-06
+ gam= 0.350 trial= 0.492  step= 0.443 mean= 0.492
+ gam= 0.340 g(H,U,f)=  0.172E-06 0.121E-07 0.103E-11 ort(H,U,f) = 0.142E-06 0.406E-08 0.635E-12
+CGA:  14    -0.460159288675E+03   -0.12838E-06   -0.13201E-06  7168   0.184E-06 0.146E-06
+ gam= 0.340 trial= 0.489  step= 0.498 mean= 0.489
+ gam= 0.429 g(H,U,f)=  0.710E-07 0.786E-08 0.717E-12 ort(H,U,f) = 0.318E-07 0.101E-07 0.826E-12
+CGA:  15    -0.460159288733E+03   -0.58368E-07   -0.58178E-07  7168   0.789E-07 0.419E-07
+ gam= 0.429 trial= 0.490  step= 3.020 mean= 0.490
+ gam= 0.429 trial= 3.183  step= 3.183 mean= 0.773
+ gam= 0.000 g(H,U,f)=  0.157E-05 0.187E-07 0.221E-11 ort(H,U,f) =-0.351E-06-0.160E-07-0.300E-11
+CGA:  16    -0.460159288392E+03    0.34082E-06   -0.18495E-06  7168   0.159E-05-0.367E-06
+ gam= 0.000 trial= 0.893  step= 0.439 mean= 0.893
+ gam= 0.137 g(H,U,f)=  0.208E-06 0.985E-08 0.160E-11 ort(H,U,f) = 0.569E-07 0.658E-08 0.193E-11
+CGA:  17    -0.460159288726E+03   -0.33328E-06   -0.34772E-06  7168   0.218E-06 0.635E-07
+ gam= 0.137 trial= 0.870  step= 0.683 mean= 0.870
+ gam= 0.348 g(H,U,f)=  0.724E-07 0.344E-08 0.825E-12 ort(H,U,f) =-0.995E-08 0.500E-08 0.136E-11
+CGA:  18    -0.460159288804E+03   -0.77795E-07   -0.77337E-07  7168   0.759E-07-0.495E-08
+ gam= 0.348 trial= 0.861  step= 0.620 mean= 0.861
+ gam= 0.290 g(H,U,f)=  0.211E-07 0.962E-09 0.334E-12 ort(H,U,f) = 0.149E-07 0.265E-08 0.848E-12
+CGA:  19    -0.460159288824E+03   -0.20838E-07   -0.22986E-07  7168   0.220E-07 0.176E-07
+ gam= 0.290 trial= 0.849  step= 0.575 mean= 0.849
+ gam= 0.349 g(H,U,f)=  0.731E-08 0.369E-09 0.132E-12 ort(H,U,f) = 0.818E-08 0.981E-09 0.366E-12
+CGA:  20    -0.460159288831E+03   -0.65920E-08   -0.78059E-08  7168   0.768E-08 0.916E-08
+ gam= 0.349 trial= 0.835  step= 0.411 mean= 0.835
+   9 F= -.46015929E+03 E0= -.46015929E+03  d E =-.191157E-02
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.199E-01 0.398E-03 0.753E-10 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460155792796E+03    0.34960E-02    0.00000E+00  7168   0.203E-01 0.000E+00
+ gam= 0.000 trial= 0.814  step= 0.291 mean= 0.814
+ gam= 0.159 g(H,U,f)=  0.316E-02 0.618E-04 0.127E-11 ort(H,U,f) =-0.107E-03 0.143E-03 0.893E-12
+CGA:   2    -0.460158744639E+03   -0.29518E-02   -0.29590E-02  7168   0.322E-02 0.358E-04
+ gam= 0.159 trial= 0.788  step= 0.362 mean= 0.788
+ gam= 0.381 g(H,U,f)=  0.121E-02 0.218E-04 0.138E-11 ort(H,U,f) =-0.416E-04 0.333E-04-0.693E-11
+CGA:   3    -0.460159330478E+03   -0.58584E-03   -0.58416E-03  7168   0.123E-02-0.831E-05
+ gam= 0.381 trial= 0.767  step= 0.322 mean= 0.767
+ gam= 0.391 g(H,U,f)=  0.467E-03 0.134E-04 0.836E-11 ort(H,U,f) =-0.341E-04 0.268E-04-0.167E-11
+CGA:   4    -0.460159529371E+03   -0.19889E-03   -0.19728E-03  7168   0.480E-03-0.727E-05
+ gam= 0.391 trial= 0.744  step= 0.294 mean= 0.744
+ gam= 0.224 g(H,U,f)=  0.985E-04 0.924E-05 0.729E-11 ort(H,U,f) =-0.226E-04 0.195E-04 0.544E-11
+CGA:   5    -0.460159600268E+03   -0.70897E-04   -0.70203E-04  7168   0.108E-03-0.307E-05
+ gam= 0.224 trial= 0.722  step= 0.373 mean= 0.722
+ gam= 0.402 g(H,U,f)=  0.374E-04 0.589E-05 0.173E-11 ort(H,U,f) =-0.692E-05 0.107E-04 0.544E-12
+CGA:   6    -0.460159619562E+03   -0.19294E-04   -0.19950E-04  7168   0.433E-04 0.376E-05
+ gam= 0.402 trial= 0.704  step= 0.405 mean= 0.704
+ gam= 0.358 g(H,U,f)=  0.128E-04 0.266E-05 0.104E-11 ort(H,U,f) =-0.958E-06 0.682E-05-0.255E-11
+CGA:   7    -0.460159627755E+03   -0.81932E-05   -0.90721E-05  7168   0.155E-04 0.586E-05
+ gam= 0.358 trial= 0.689  step= 0.404 mean= 0.689
+ gam= 0.377 g(H,U,f)=  0.466E-05 0.119E-05 0.121E-11 ort(H,U,f) =-0.374E-07 0.338E-05-0.172E-11
+CGA:   8    -0.460159630832E+03   -0.30771E-05   -0.35547E-05  7168   0.585E-05 0.335E-05
+ gam= 0.377 trial= 0.675  step= 0.440 mean= 0.675
+ gam= 0.402 g(H,U,f)=  0.185E-05 0.505E-06 0.136E-11 ort(H,U,f) =-0.607E-07 0.160E-05-0.968E-12
+CGA:   9    -0.460159632215E+03   -0.13824E-05   -0.15637E-05  7168   0.235E-05 0.154E-05
+ gam= 0.402 trial= 0.663  step= 0.444 mean= 0.663
+ gam= 0.410 g(H,U,f)=  0.786E-06 0.178E-06 0.106E-11 ort(H,U,f) = 0.702E-07 0.680E-06-0.806E-12
+CGA:  10    -0.460159632793E+03   -0.57796E-06   -0.66031E-06  7168   0.964E-06 0.751E-06
+ gam= 0.410 trial= 0.652  step= 0.431 mean= 0.652
+ gam= 0.352 g(H,U,f)=  0.292E-06 0.466E-07 0.962E-12 ort(H,U,f) = 0.161E-06 0.231E-06-0.701E-12
+CGA:  11    -0.460159633024E+03   -0.23087E-06   -0.27418E-06  7168   0.339E-06 0.392E-06
+ gam= 0.352 trial= 0.641  step= 0.451 mean= 0.641
+ gam= 0.352 g(H,U,f)=  0.108E-06 0.111E-07 0.828E-12 ort(H,U,f) = 0.643E-07 0.587E-07 0.466E-12
+CGA:  12    -0.460159633119E+03   -0.95752E-07   -0.10746E-06  7168   0.119E-06 0.123E-06
+ gam= 0.352 trial= 0.632  step= 0.648 mean= 0.632
+ gam= 0.463 g(H,U,f)=  0.542E-07 0.105E-08 0.501E-12 ort(H,U,f) =-0.700E-08 0.836E-08 0.655E-12
+CGA:  13    -0.460159633172E+03   -0.52591E-07   -0.52590E-07  7168   0.552E-07 0.136E-08
+ gam= 0.463 trial= 0.633  step= 0.270 mean= 0.633
+ gam= 0.000 g(H,U,f)=  0.272E-07 0.282E-09 0.373E-12 ort(H,U,f) = 0.299E-07 0.177E-08 0.566E-12
+CGA:  14    -0.460159633174E+03   -0.17608E-08   -0.75329E-08  7168   0.274E-07 0.316E-07
+ gam= 0.000 trial= 0.615  step= 0.155 mean= 0.615
+  10 F= -.46015963E+03 E0= -.46015963E+03  d E =-.344343E-03
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.209E-01 0.411E-03 0.222E-09 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460155436093E+03    0.41971E-02    0.00000E+00  7168   0.213E-01 0.000E+00
+ gam= 0.000 trial= 0.592  step= 0.300 mean= 0.592
+ gam= 0.179 g(H,U,f)=  0.376E-02 0.661E-04 0.734E-11 ort(H,U,f) =-0.101E-03 0.147E-03 0.285E-10
+CGA:   2    -0.460158634831E+03   -0.31987E-02   -0.32047E-02  7168   0.382E-02 0.465E-04
+ gam= 0.179 trial= 0.577  step= 0.381 mean= 0.577
+ gam= 0.419 g(H,U,f)=  0.158E-02 0.226E-04 0.225E-10 ort(H,U,f) =-0.464E-04 0.344E-04 0.957E-11
+CGA:   3    -0.460159366079E+03   -0.73125E-03   -0.73010E-03  7168   0.160E-02-0.121E-04
+ gam= 0.419 trial= 0.567  step= 0.328 mean= 0.567
+ gam= 0.390 g(H,U,f)=  0.613E-03 0.124E-04 0.553E-10 ort(H,U,f) =-0.371E-04 0.272E-04 0.425E-10
+CGA:   4    -0.460159629478E+03   -0.26340E-03   -0.26222E-03  7168   0.625E-03-0.991E-05
+ gam= 0.390 trial= 0.555  step= 0.289 mean= 0.555
+ gam= 0.226 g(H,U,f)=  0.132E-03 0.916E-05 0.379E-10 ort(H,U,f) =-0.216E-04 0.186E-04 0.556E-10
+CGA:   5    -0.460159719742E+03   -0.90264E-04   -0.89872E-04  7168   0.141E-03-0.293E-05
+ gam= 0.226 trial= 0.542  step= 0.372 mean= 0.542
+ gam= 0.378 g(H,U,f)=  0.476E-04 0.577E-05 0.859E-11 ort(H,U,f) =-0.402E-05 0.104E-04 0.183E-10
+CGA:   6    -0.460159745342E+03   -0.25600E-04   -0.26142E-04  7168   0.534E-04 0.639E-05
+ gam= 0.378 trial= 0.533  step= 0.374 mean= 0.533
+ gam= 0.307 g(H,U,f)=  0.137E-04 0.272E-05 0.295E-11 ort(H,U,f) = 0.110E-05 0.663E-05 0.329E-11
+CGA:   7    -0.460159755170E+03   -0.98277E-05   -0.10443E-04  7168   0.164E-04 0.773E-05
+ gam= 0.307 trial= 0.526  step= 0.385 mean= 0.526
+ gam= 0.375 g(H,U,f)=  0.476E-05 0.139E-05 0.378E-11 ort(H,U,f) = 0.486E-06 0.337E-05 0.226E-11
+CGA:   8    -0.460159758511E+03   -0.33409E-05   -0.36123E-05  7168   0.615E-05 0.386E-05
+ gam= 0.375 trial= 0.519  step= 0.432 mean= 0.519
+ gam= 0.445 g(H,U,f)=  0.208E-05 0.662E-06 0.365E-11 ort(H,U,f) =-0.115E-07 0.183E-05 0.239E-11
+CGA:   9    -0.460159760071E+03   -0.15606E-05   -0.16396E-05  7168   0.274E-05 0.182E-05
+ gam= 0.445 trial= 0.514  step= 0.447 mean= 0.514
+ gam= 0.464 g(H,U,f)=  0.103E-05 0.239E-06 0.182E-11 ort(H,U,f) = 0.114E-06 0.884E-06 0.390E-12
+CGA:  10    -0.460159760830E+03   -0.75849E-06   -0.79213E-06  7168   0.127E-05 0.997E-06
+ gam= 0.464 trial= 0.511  step= 0.428 mean= 0.511
+ gam= 0.376 g(H,U,f)=  0.422E-06 0.559E-07 0.139E-11 ort(H,U,f) = 0.248E-06 0.309E-06-0.100E-11
+CGA:  11    -0.460159761178E+03   -0.34817E-06   -0.37120E-06  7168   0.478E-06 0.557E-06
+ gam= 0.376 trial= 0.507  step= 0.429 mean= 0.507
+ gam= 0.343 g(H,U,f)=  0.152E-06 0.117E-07 0.124E-11 ort(H,U,f) = 0.120E-06 0.718E-07-0.460E-12
+CGA:  12    -0.460159761318E+03   -0.13976E-06   -0.14725E-06  7168   0.164E-06 0.192E-06
+ gam= 0.343 trial= 0.503  step= 0.524 mean= 0.503
+ gam= 0.372 g(H,U,f)=  0.591E-07 0.178E-08 0.102E-11 ort(H,U,f) = 0.295E-07 0.122E-07-0.856E-13
+CGA:  13    -0.460159761378E+03   -0.60521E-07   -0.60137E-07  7168   0.609E-07 0.417E-07
+ gam= 0.372 trial= 0.504  step= 0.280 mean= 0.504
+ gam= 0.000 g(H,U,f)=  0.296E-07 0.647E-09 0.884E-12 ort(H,U,f) = 0.418E-07 0.327E-08-0.165E-14
+CGA:  14    -0.460159761384E+03   -0.56170E-08   -0.10698E-07  7168   0.302E-07 0.451E-07
+ gam= 0.000 trial= 0.493  step= 0.151 mean= 0.493
+  11 F= -.46015976E+03 E0= -.46015976E+03  d E =-.128210E-03
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.204E-01 0.398E-03 0.744E-09 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460155004456E+03    0.47569E-02    0.00000E+00  7168   0.208E-01 0.000E+00
+ gam= 0.000 trial= 0.476  step= 0.320 mean= 0.476
+ gam= 0.221 g(H,U,f)=  0.452E-02 0.652E-04 0.608E-10 ort(H,U,f) =-0.824E-04 0.139E-03 0.161E-09
+CGA:   2    -0.460158323422E+03   -0.33190E-02   -0.33231E-02  7168   0.459E-02 0.569E-04
+ gam= 0.221 trial= 0.468  step= 0.410 mean= 0.468
+ gam= 0.459 g(H,U,f)=  0.208E-02 0.207E-04 0.120E-09 ort(H,U,f) =-0.460E-04 0.297E-04 0.862E-10
+CGA:   3    -0.460159265386E+03   -0.94196E-03   -0.94150E-03  7168   0.211E-02-0.163E-04
+ gam= 0.459 trial= 0.465  step= 0.328 mean= 0.465
+ gam= 0.364 g(H,U,f)=  0.757E-03 0.105E-04 0.189E-09 ort(H,U,f) =-0.338E-04 0.227E-04 0.205E-09
+CGA:   4    -0.460159609978E+03   -0.34459E-03   -0.34383E-03  7168   0.767E-03-0.111E-04
+ gam= 0.364 trial= 0.458  step= 0.281 mean= 0.458
+ gam= 0.223 g(H,U,f)=  0.162E-03 0.893E-05 0.113E-09 ort(H,U,f) =-0.166E-04 0.153E-04 0.185E-09
+CGA:   5    -0.460159717487E+03   -0.10751E-03   -0.10739E-03  7168   0.171E-03-0.135E-05
+ gam= 0.223 trial= 0.449  step= 0.369 mean= 0.449
+ gam= 0.344 g(H,U,f)=  0.535E-04 0.528E-05 0.296E-10 ort(H,U,f) =-0.539E-06 0.938E-05 0.537E-10
+CGA:   6    -0.460159748589E+03   -0.31102E-04   -0.31459E-04  7168   0.588E-04 0.884E-05
+ gam= 0.344 trial= 0.445  step= 0.351 mean= 0.445
+ gam= 0.275 g(H,U,f)=  0.136E-04 0.254E-05 0.149E-10 ort(H,U,f) = 0.248E-05 0.583E-05 0.132E-10
+CGA:   7    -0.460159759053E+03   -0.10463E-04   -0.10854E-04  7168   0.162E-04 0.831E-05
+ gam= 0.275 trial= 0.440  step= 0.383 mean= 0.440
+ gam= 0.386 g(H,U,f)=  0.484E-05 0.140E-05 0.172E-10 ort(H,U,f) = 0.680E-06 0.306E-05 0.932E-11
+CGA:   8    -0.460159762473E+03   -0.34200E-05   -0.35282E-05  7168   0.624E-05 0.374E-05
+ gam= 0.386 trial= 0.438  step= 0.439 mean= 0.438
+ gam= 0.478 g(H,U,f)=  0.228E-05 0.700E-06 0.142E-10 ort(H,U,f) =-0.752E-07 0.182E-05 0.909E-11
+CGA:   9    -0.460159764161E+03   -0.16885E-05   -0.16870E-05  7168   0.298E-05 0.175E-05
+ gam= 0.478 trial= 0.438  step= 0.463 mean= 0.438
+ gam= 0.494 g(H,U,f)=  0.124E-05 0.235E-06 0.750E-11 ort(H,U,f) = 0.112E-06 0.904E-06 0.508E-12
+CGA:  10    -0.460159765058E+03   -0.89683E-06   -0.88383E-06  7168   0.147E-05 0.102E-05
+ gam= 0.494 trial= 0.439  step= 0.436 mean= 0.439
+ gam= 0.370 g(H,U,f)=  0.502E-06 0.431E-07 0.608E-11 ort(H,U,f) = 0.285E-06 0.283E-06-0.416E-11
+CGA:  11    -0.460159765487E+03   -0.42930E-06   -0.43021E-06  7168   0.545E-06 0.568E-06
+ gam= 0.370 trial= 0.439  step= 0.432 mean= 0.439
+ gam= 0.339 g(H,U,f)=  0.177E-06 0.777E-08 0.546E-11 ort(H,U,f) = 0.141E-06 0.508E-07-0.165E-11
+CGA:  12    -0.460159765649E+03   -0.16236E-06   -0.16302E-06  7168   0.185E-06 0.192E-06
+ gam= 0.339 trial= 0.438  step= 0.439 mean= 0.438
+ gam= 0.347 g(H,U,f)=  0.626E-07 0.158E-08 0.456E-11 ort(H,U,f) = 0.613E-07 0.901E-08-0.175E-12
+CGA:  13    -0.460159765704E+03   -0.54890E-07   -0.54850E-07  7168   0.642E-07 0.703E-07
+ gam= 0.347 trial= 0.438  step= 0.242 mean= 0.438
+ gam= 0.000 g(H,U,f)=  0.344E-07 0.771E-09 0.403E-11 ort(H,U,f) = 0.536E-07 0.281E-08 0.122E-12
+CGA:  14    -0.460159765710E+03   -0.51950E-08   -0.10729E-07  7168   0.351E-07 0.564E-07
+ gam= 0.000 trial= 0.429  step= 0.156 mean= 0.429
+  12 F= -.46015977E+03 E0= -.46015977E+03  d E =-.432559E-05
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.190E-01 0.380E-03 0.244E-08 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460154523089E+03    0.52426E-02    0.00000E+00  7168   0.194E-01 0.000E+00
+ gam= 0.000 trial= 0.415  step= 0.357 mean= 0.415
+ gam= 0.290 g(H,U,f)=  0.556E-02 0.593E-04 0.256E-09 ort(H,U,f) =-0.572E-04 0.123E-03 0.518E-09
+CGA:   2    -0.460157982165E+03   -0.34591E-02   -0.34609E-02  7168   0.562E-02 0.654E-04
+ gam= 0.290 trial= 0.412  step= 0.434 mean= 0.412
+ gam= 0.465 g(H,U,f)=  0.260E-02 0.177E-04 0.345E-09 ort(H,U,f) =-0.387E-04 0.181E-04 0.285E-09
+CGA:   3    -0.460159206943E+03   -0.12248E-02   -0.12250E-02  7168   0.261E-02-0.206E-04
+ gam= 0.465 trial= 0.413  step= 0.318 mean= 0.413
+ gam= 0.322 g(H,U,f)=  0.832E-03 0.104E-04 0.394E-09 ort(H,U,f) =-0.245E-04 0.147E-04 0.541E-09
+CGA:   4    -0.460159621245E+03   -0.41430E-03   -0.41383E-03  7168   0.843E-03-0.983E-05
+ gam= 0.322 trial= 0.408  step= 0.275 mean= 0.408
+ gam= 0.224 g(H,U,f)=  0.179E-03 0.928E-05 0.227E-09 ort(H,U,f) =-0.117E-04 0.125E-04 0.357E-09
+CGA:   5    -0.460159736679E+03   -0.11543E-03   -0.11549E-03  7168   0.188E-03 0.876E-06
+ gam= 0.224 trial= 0.402  step= 0.364 mean= 0.402
+ gam= 0.309 g(H,U,f)=  0.535E-04 0.460E-05 0.751E-10 ort(H,U,f) = 0.144E-05 0.839E-05 0.769E-10
+CGA:   6    -0.460159770758E+03   -0.34080E-04   -0.34268E-04  7168   0.581E-04 0.983E-05
+ gam= 0.309 trial= 0.400  step= 0.340 mean= 0.400
+ gam= 0.265 g(H,U,f)=  0.132E-04 0.220E-05 0.517E-10 ort(H,U,f) = 0.259E-05 0.483E-05 0.916E-11
+CGA:   7    -0.460159780938E+03   -0.10180E-04   -0.10402E-04  7168   0.154E-04 0.742E-05
+ gam= 0.265 trial= 0.397  step= 0.400 mean= 0.397
+ gam= 0.403 g(H,U,f)=  0.497E-05 0.125E-05 0.553E-10 ort(H,U,f) = 0.452E-06 0.261E-05 0.344E-10
+CGA:   8    -0.460159784423E+03   -0.34844E-05   -0.34797E-05  7168   0.622E-05 0.306E-05
+ gam= 0.403 trial= 0.397  step= 0.465 mean= 0.397
+ gam= 0.504 g(H,U,f)=  0.252E-05 0.617E-06 0.391E-10 ort(H,U,f) =-0.310E-06 0.161E-05 0.377E-10
+CGA:   9    -0.460159786201E+03   -0.17782E-05   -0.17339E-05  7168   0.313E-05 0.130E-05
+ gam= 0.504 trial= 0.400  step= 0.496 mean= 0.400
+ gam= 0.494 g(H,U,f)=  0.138E-05 0.166E-06 0.200E-10 ort(H,U,f) = 0.586E-07 0.733E-06 0.116E-10
+CGA:  10    -0.460159787178E+03   -0.97658E-06   -0.93881E-06  7168   0.155E-05 0.791E-06
+ gam= 0.494 trial= 0.405  step= 0.443 mean= 0.405
+ gam= 0.350 g(H,U,f)=  0.521E-06 0.211E-07 0.150E-10 ort(H,U,f) = 0.265E-06 0.167E-06 0.833E-11
+CGA:  11    -0.460159787616E+03   -0.43807E-06   -0.42981E-06  7168   0.542E-06 0.432E-06
+ gam= 0.350 trial= 0.407  step= 0.443 mean= 0.407
+ gam= 0.336 g(H,U,f)=  0.178E-06 0.407E-08 0.113E-10 ort(H,U,f) = 0.133E-06 0.182E-07 0.988E-11
+CGA:  12    -0.460159787772E+03   -0.15605E-06   -0.15343E-06  7168   0.182E-06 0.151E-06
+ gam= 0.336 trial= 0.409  step= 0.372 mean= 0.409
+ gam= 0.358 g(H,U,f)=  0.641E-07 0.114E-08 0.847E-11 ort(H,U,f) = 0.798E-07 0.314E-08 0.791E-11
+CGA:  13    -0.460159787814E+03   -0.41837E-07   -0.43351E-07  7168   0.653E-07 0.830E-07
+ gam= 0.358 trial= 0.407  step= 0.215 mean= 0.407
+ gam= 0.000 g(H,U,f)=  0.368E-07 0.729E-09 0.706E-11 ort(H,U,f) = 0.600E-07 0.134E-08 0.597E-11
+CGA:  14    -0.460159787818E+03   -0.43510E-08   -0.10199E-07  7168   0.375E-07 0.613E-07
+ gam= 0.000 trial= 0.397  step= 0.165 mean= 0.397
+  13 F= -.46015979E+03 E0= -.46015979E+03  d E =-.221084E-04
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.177E-01 0.380E-03 0.752E-08 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460154000045E+03    0.57878E-02    0.00000E+00  7168   0.181E-01 0.000E+00
+ gam= 0.000 trial= 0.386  step= 0.423 mean= 0.386
+ gam= 0.379 g(H,U,f)=  0.682E-02 0.478E-04 0.727E-09 ort(H,U,f) =-0.241E-04 0.961E-04 0.117E-08
+CGA:   2    -0.460157832072E+03   -0.38320E-02   -0.38307E-02  7168   0.687E-02 0.720E-04
+ gam= 0.379 trial= 0.388  step= 0.438 mean= 0.388
+ gam= 0.420 g(H,U,f)=  0.287E-02 0.183E-04 0.501E-09 ort(H,U,f) =-0.250E-04-0.731E-06 0.860E-09
+CGA:   3    -0.460159343427E+03   -0.15114E-02   -0.15120E-02  7168   0.288E-02-0.257E-04
+ gam= 0.420 trial= 0.390  step= 0.306 mean= 0.390
+ gam= 0.288 g(H,U,f)=  0.816E-03 0.142E-04 0.408E-09 ort(H,U,f) =-0.157E-04 0.924E-05 0.738E-09
+CGA:   4    -0.460159783011E+03   -0.43958E-03   -0.43931E-03  7168   0.831E-03-0.647E-05
+ gam= 0.288 trial= 0.386  step= 0.274 mean= 0.386
+ gam= 0.232 g(H,U,f)=  0.183E-03 0.987E-05 0.248E-09 ort(H,U,f) =-0.100E-04 0.129E-04 0.378E-09
+CGA:   5    -0.460159896508E+03   -0.11350E-03   -0.11365E-03  7168   0.193E-03 0.286E-05
+ gam= 0.232 trial= 0.380  step= 0.357 mean= 0.380
+ gam= 0.279 g(H,U,f)=  0.501E-04 0.376E-05 0.773E-10 ort(H,U,f) = 0.145E-05 0.761E-05 0.111E-09
+CGA:   6    -0.460159930938E+03   -0.34431E-04   -0.34536E-04  7168   0.539E-04 0.905E-05
+ gam= 0.279 trial= 0.379  step= 0.343 mean= 0.379
+ gam= 0.278 g(H,U,f)=  0.132E-04 0.179E-05 0.527E-10 ort(H,U,f) = 0.170E-05 0.387E-05 0.459E-10
+CGA:   7    -0.460159940503E+03   -0.95642E-05   -0.96655E-05  7168   0.149E-04 0.557E-05
+ gam= 0.278 trial= 0.377  step= 0.433 mean= 0.377
+ gam= 0.416 g(H,U,f)=  0.519E-05 0.103E-05 0.525E-10 ort(H,U,f) =-0.214E-06 0.218E-05 0.451E-10
+CGA:   8    -0.460159944124E+03   -0.36218E-05   -0.35675E-05  7168   0.622E-05 0.196E-05
+ gam= 0.416 trial= 0.380  step= 0.502 mean= 0.380
+ gam= 0.532 g(H,U,f)=  0.282E-05 0.487E-06 0.267E-10 ort(H,U,f) =-0.673E-06 0.131E-05 0.301E-10
+CGA:   9    -0.460159945929E+03   -0.18045E-05   -0.17656E-05  7168   0.331E-05 0.640E-06
+ gam= 0.532 trial= 0.386  step= 0.525 mean= 0.386
+ gam= 0.463 g(H,U,f)=  0.144E-05 0.872E-07 0.116E-10 ort(H,U,f) =-0.716E-08 0.493E-06-0.188E-11
+CGA:  10    -0.460159946921E+03   -0.99232E-06   -0.95856E-06  7168   0.153E-05 0.485E-06
+ gam= 0.463 trial= 0.393  step= 0.450 mean= 0.393
+ gam= 0.345 g(H,U,f)=  0.518E-06 0.918E-08 0.880E-11 ort(H,U,f) = 0.219E-06 0.564E-07-0.283E-11
+CGA:  11    -0.460159947324E+03   -0.40287E-06   -0.39502E-06  7168   0.528E-06 0.275E-06
+ gam= 0.345 trial= 0.396  step= 0.460 mean= 0.396
+ gam= 0.328 g(H,U,f)=  0.170E-06 0.281E-08 0.680E-11 ort(H,U,f) = 0.108E-06-0.155E-08 0.806E-12
+CGA:  12    -0.460159947470E+03   -0.14647E-06   -0.14313E-06  7168   0.173E-06 0.106E-06
+ gam= 0.328 trial= 0.399  step= 0.345 mean= 0.399
+ gam= 0.378 g(H,U,f)=  0.642E-07 0.127E-08 0.528E-11 ort(H,U,f) = 0.810E-07-0.495E-09 0.948E-12
+CGA:  13    -0.460159947504E+03   -0.33702E-07   -0.35888E-07  7168   0.655E-07 0.805E-07
+ gam= 0.378 trial= 0.397  step= 0.211 mean= 0.397
+ gam= 0.000 g(H,U,f)=  0.356E-07 0.110E-08 0.457E-11 ort(H,U,f) = 0.593E-07 0.711E-09 0.725E-12
+CGA:  14    -0.460159947509E+03   -0.45111E-08   -0.10103E-07  7168   0.367E-07 0.600E-07
+ gam= 0.000 trial= 0.387  step= 0.184 mean= 0.387
+  14 F= -.46015995E+03 E0= -.46015995E+03  d E =-.159691E-03
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.172E-01 0.411E-03 0.142E-07 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460153456914E+03    0.64906E-02    0.00000E+00  7168   0.176E-01 0.000E+00
+ gam= 0.000 trial= 0.377  step= 0.526 mean= 0.377
+ gam= 0.437 g(H,U,f)=  0.766E-02 0.338E-04 0.183E-08 ort(H,U,f) = 0.291E-04 0.463E-04-0.556E-09
+CGA:   2    -0.460158098883E+03   -0.46420E-02   -0.46364E-02  7168   0.770E-02 0.754E-04
+ gam= 0.437 trial= 0.385  step= 0.422 mean= 0.385
+ gam= 0.362 g(H,U,f)=  0.276E-02 0.275E-04 0.382E-09 ort(H,U,f) =-0.131E-04-0.183E-04 0.884E-09
+CGA:   3    -0.460159728662E+03   -0.16298E-02   -0.16304E-02  7168   0.279E-02-0.314E-04
+ gam= 0.362 trial= 0.386  step= 0.300 mean= 0.386
+ gam= 0.271 g(H,U,f)=  0.737E-03 0.195E-04 0.249E-09 ort(H,U,f) =-0.147E-04 0.129E-04 0.313E-09
+CGA:   4    -0.460160145490E+03   -0.41683E-03   -0.41675E-03  7168   0.756E-03-0.178E-05
+ gam= 0.271 trial= 0.382  step= 0.277 mean= 0.382
+ gam= 0.246 g(H,U,f)=  0.177E-03 0.941E-05 0.193E-09 ort(H,U,f) =-0.104E-04 0.149E-04 0.194E-09
+CGA:   5    -0.460160250060E+03   -0.10457E-03   -0.10481E-03  7168   0.186E-03 0.455E-05
+ gam= 0.246 trial= 0.377  step= 0.350 mean= 0.377
+ gam= 0.263 g(H,U,f)=  0.461E-04 0.290E-05 0.623E-10 ort(H,U,f) = 0.433E-06 0.665E-05 0.585E-10
+CGA:   6    -0.460160282711E+03   -0.32651E-04   -0.32747E-04  7168   0.490E-04 0.709E-05
+ gam= 0.263 trial= 0.375  step= 0.360 mean= 0.375
+ gam= 0.308 g(H,U,f)=  0.136E-04 0.146E-05 0.504E-10 ort(H,U,f) = 0.211E-06 0.313E-05 0.350E-10
+CGA:   7    -0.460160291831E+03   -0.91201E-05   -0.91465E-05  7168   0.151E-04 0.334E-05
+ gam= 0.308 trial= 0.375  step= 0.465 mean= 0.375
+ gam= 0.427 g(H,U,f)=  0.558E-05 0.864E-06 0.439E-10 ort(H,U,f) =-0.126E-05 0.187E-05 0.467E-10
+CGA:   8    -0.460160295607E+03   -0.37760E-05   -0.37485E-05  7168   0.645E-05 0.610E-06
+ gam= 0.427 trial= 0.379  step= 0.532 mean= 0.379
+ gam= 0.553 g(H,U,f)=  0.320E-05 0.364E-06 0.179E-10 ort(H,U,f) =-0.976E-06 0.105E-05 0.223E-10
+CGA:   9    -0.460160297397E+03   -0.17903E-05   -0.17843E-05  7168   0.356E-05 0.785E-07
+ gam= 0.553 trial= 0.387  step= 0.523 mean= 0.387
+ gam= 0.407 g(H,U,f)=  0.141E-05 0.414E-07 0.934E-11 ort(H,U,f) =-0.353E-07 0.303E-06 0.381E-11
+CGA:  10    -0.460160298357E+03   -0.96040E-06   -0.94223E-06  7168   0.145E-05 0.268E-06
+ gam= 0.407 trial= 0.394  step= 0.478 mean= 0.394
+ gam= 0.360 g(H,U,f)=  0.515E-06 0.684E-08 0.526E-11 ort(H,U,f) = 0.146E-06 0.565E-08 0.466E-11
+CGA:  11    -0.460160298737E+03   -0.37911E-06   -0.37263E-06  7168   0.522E-06 0.151E-06
+ gam= 0.360 trial= 0.398  step= 0.483 mean= 0.398
+ gam= 0.321 g(H,U,f)=  0.165E-06 0.225E-08 0.340E-11 ort(H,U,f) = 0.643E-07-0.618E-08 0.351E-11
+CGA:  12    -0.460160298878E+03   -0.14166E-06   -0.13916E-06  7168   0.167E-06 0.581E-07
+ gam= 0.321 trial= 0.402  step= 0.351 mean= 0.402
+ gam= 0.382 g(H,U,f)=  0.622E-07 0.168E-08 0.239E-11 ort(H,U,f) = 0.740E-07-0.107E-08 0.167E-11
+CGA:  13    -0.460160298909E+03   -0.30763E-07   -0.32615E-07  7168   0.639E-07 0.729E-07
+ gam= 0.382 trial= 0.400  step= 0.222 mean= 0.400
+ gam= 0.000 g(H,U,f)=  0.307E-07 0.165E-08 0.199E-11 ort(H,U,f) = 0.524E-07 0.117E-08 0.113E-11
+CGA:  14    -0.460160298914E+03   -0.54570E-08   -0.10185E-07  7168   0.323E-07 0.536E-07
+ gam= 0.000 trial= 0.391  step= 0.215 mean= 0.391
+  15 F= -.46016030E+03 E0= -.46016030E+03  d E =-.351406E-03
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.215E-01 0.581E-03 0.325E-07 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460151231180E+03    0.90677E-02    0.00000E+00  7168   0.221E-01 0.000E+00
+ gam= 0.000 trial= 0.382  step= 0.656 mean= 0.382
+ gam= 0.380 g(H,U,f)=  0.836E-02 0.519E-04 0.107E-07 ort(H,U,f) = 0.134E-03-0.572E-04-0.100E-07
+CGA:   2    -0.460158489695E+03   -0.72585E-02   -0.72480E-02  7168   0.841E-02 0.766E-04
+ gam= 0.380 trial= 0.396  step= 0.431 mean= 0.396
+ gam= 0.349 g(H,U,f)=  0.288E-02 0.497E-04 0.525E-09 ort(H,U,f) =-0.233E-04-0.122E-04 0.757E-09
+CGA:   3    -0.460160307841E+03   -0.18181E-02   -0.18188E-02  7168   0.293E-02-0.354E-04
+ gam= 0.349 trial= 0.397  step= 0.287 mean= 0.397
+ gam= 0.252 g(H,U,f)=  0.714E-03 0.252E-04 0.597E-09 ort(H,U,f) =-0.238E-04 0.282E-04-0.125E-09
+CGA:   4    -0.460160726220E+03   -0.41838E-03   -0.41861E-03  7168   0.739E-03 0.437E-05
+ gam= 0.252 trial= 0.392  step= 0.289 mean= 0.392
+ gam= 0.271 g(H,U,f)=  0.192E-03 0.833E-05 0.233E-09 ort(H,U,f) =-0.108E-04 0.174E-04 0.369E-09
+CGA:   5    -0.460160832908E+03   -0.10669E-03   -0.10702E-03  7168   0.200E-03 0.660E-05
+ gam= 0.271 trial= 0.387  step= 0.344 mean= 0.387
+ gam= 0.266 g(H,U,f)=  0.506E-04 0.272E-05 0.993E-10 ort(H,U,f) =-0.207E-05 0.640E-05 0.124E-09
+CGA:   6    -0.460160867581E+03   -0.34674E-04   -0.34766E-04  7168   0.533E-04 0.433E-05
+ gam= 0.266 trial= 0.385  step= 0.389 mean= 0.385
+ gam= 0.355 g(H,U,f)=  0.174E-04 0.157E-05 0.632E-10 ort(H,U,f) =-0.265E-05 0.330E-05 0.105E-09
+CGA:   7    -0.460160878185E+03   -0.10604E-04   -0.10602E-04  7168   0.189E-04 0.648E-06
+ gam= 0.355 trial= 0.385  step= 0.471 mean= 0.385
+ gam= 0.429 g(H,U,f)=  0.717E-05 0.949E-06 0.346E-10 ort(H,U,f) =-0.280E-05 0.210E-05 0.713E-10
+CGA:   8    -0.460160882666E+03   -0.44806E-05   -0.45107E-05  7168   0.812E-05-0.700E-06
+ gam= 0.429 trial= 0.389  step= 0.549 mean= 0.389
+ gam= 0.529 g(H,U,f)=  0.399E-05 0.305E-06 0.177E-10 ort(H,U,f) =-0.120E-05 0.103E-05 0.378E-10
+CGA:   9    -0.460160884796E+03   -0.21298E-05   -0.21435E-05  7168   0.429E-05-0.173E-06
+ gam= 0.529 trial= 0.397  step= 0.500 mean= 0.397
+ gam= 0.371 g(H,U,f)=  0.156E-05 0.313E-07 0.408E-11 ort(H,U,f) =-0.726E-07 0.229E-06 0.161E-10
+CGA:  10    -0.460160885854E+03   -0.10587E-05   -0.10506E-05  7168   0.159E-05 0.156E-06
+ gam= 0.371 trial= 0.402  step= 0.551 mean= 0.402
+ gam= 0.388 g(H,U,f)=  0.613E-06 0.537E-08 0.128E-11 ort(H,U,f) = 0.143E-07-0.834E-09 0.275E-12
+CGA:  11    -0.460160886311E+03   -0.45629E-06   -0.45532E-06  7168   0.619E-06 0.135E-07
+ gam= 0.388 trial= 0.410  step= 0.507 mean= 0.410
+ gam= 0.331 g(H,U,f)=  0.203E-06 0.200E-08 0.417E-12 ort(H,U,f) = 0.278E-07-0.856E-08 0.712E-13
+CGA:  12    -0.460160886470E+03   -0.15899E-06   -0.15811E-06  7168   0.205E-06 0.192E-07
+ gam= 0.331 trial= 0.414  step= 0.373 mean= 0.414
+ gam= 0.343 g(H,U,f)=  0.676E-07 0.251E-08 0.289E-12 ort(H,U,f) = 0.752E-07-0.177E-08 0.215E-13
+CGA:  13    -0.460160886507E+03   -0.37835E-07   -0.39342E-07  7168   0.701E-07 0.734E-07
+ gam= 0.343 trial= 0.412  step= 0.254 mean= 0.412
+ gam= 0.000 g(H,U,f)=  0.290E-07 0.258E-08 0.178E-12 ort(H,U,f) = 0.468E-07 0.189E-08 0.143E-12
+CGA:  14    -0.460160886516E+03   -0.82218E-08   -0.12106E-07  7168   0.316E-07 0.486E-07
+ gam= 0.000 trial= 0.405  step= 0.296 mean= 0.405
+  16 F= -.46016089E+03 E0= -.46016089E+03  d E =-.587601E-03
+quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
+ bond charge predicted
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|           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   !!!           |
+|                                                                             |
+|      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
+|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
+|      please switch to IMSEAR=0-n, except for DOS calculations               |
+|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
+|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+       N       E                     dE             d eps       ncg     rms          ort
+ gam= 0.000 g(H,U,f)=  0.237E-01 0.674E-03 0.579E-07 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
+SDA:   1    -0.460178726827E+03   -0.17840E-01    0.00000E+00  7168   0.244E-01 0.000E+00
+ gam= 0.000 trial= 0.399  step= 0.777 mean= 0.399
+ gam= 0.333 g(H,U,f)=  0.799E-02 0.143E-03 0.296E-07 ort(H,U,f) =-0.117E-02-0.215E-03-0.306E-07
+CGA:   2    -0.460187857467E+03   -0.91306E-02   -0.94739E-02  7168   0.813E-02-0.139E-02
+ gam= 0.333 trial= 0.418  step= 0.631 mean= 0.418
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004
+ EDWAV: internal error, the gradient is not orthogonal           1           2
+  1.046520053834623E-004