CCMSハンズオン: RESPACK講習会（TIA“かけはし”連携講座）

中村 和磨 (九州工業大学大学院基礎科学研究系)

日時: 2019年3月1日(金) 13:30-17:00
東京大学柏の葉キャンパス駅前サテライト205号室

p Kazuma NAKAMURA, Associate Professor, Dr. Kyushu Institute of Technology
p Yoshihide YOSHIMOTO, Associate Professor, Dr. The University of Tokyop Yoshiro NOHARA, Researcher, Dr
p Yusuke NOMURA, Research Associate, Dr. The University of Tokyo
p Terumasa TADANO, ICYS researcher, Dr. National Institute for Materials Sciencep Mitsuaki KAWAMURA, Research Associate, Dr. The Institute for Solid State Physics
p Maxime CHARLEBOIS, Researcher, Dr. The University of Tokyo2018年度ソフトウェア開発・高度化課題プログラム

第一原理有効模型導出プログラムRESPACKと模型解析プログラムHΦ/mVMCの融合による非経験的強相関電子構造解析ソフトウェアの整備
Development of first principles electronic-structure calculation software by combining
effective-model derivation code (RESPACK) and model-analysis codes (HΦ/mVMC)

mVMC/HΦp Takahiro MISAWA, Project Researcher, Dr., issp-CCMS, The University of Tokyop Kazuyoshi YOSHIMI, Project reader, Dr., The Institute for Solid State Physics
p Yuichi MOTOYAMA, Researcher, Dr., The Institute for Solid State Physics
p Mitsuaki KAWAMURA, Research Associate, Dr. The Institute for Solid State Physics

RESPACKp Kazuma NAKAMURA, Associate Professor, Dr., Kyushu Institute of Technology
p Yoshihide YOSHIMOTO, Associate Professor, Dr., The University of Tokyo
p Yusuke NOMURA, Research Associate, Dr., The University of Tokyo
p Terumasa TADANO, ICYS researcher, Dr., National Institute for Materials ScienceMethods
1. Maximally localized Wannier function
Marzari-Vanderbilt, Phys. Rev. B 56, 12847 (1997).
Souza-Marzari-Vanderbilt, Phys. Rev. B 65, 035109 (2001).
KN-Arita-Yoshimoto-Tsuneyuki, Phys. Rev. B 74, 235113 (2006).

2. Dielectric function with random phase approximation
Hybertsen-Louie, Phys. Rev. B 35, 5585 (1987).
KN-Nohara-Yosimoto-Nomura, Phys. Rev. B 93, 085124 (2016).

3. Matrix-element evaluation of screened interaction
KN-Arita-Imada, J. Phys. Soc. jpn 77, 093711 (2008).
Miyake-Aryasetiawan, Phys. Rev. B 77, 085122 (2008).

4. GW spectral function
Hybertsen-Louie, Phys. Rev. B 34, 5390 (1986).
KN-Nohara-Yosimoto-Nomura, Phys. Rev. B 93, 085124 (2016).

Targets
p Metalsp Semiconductors
p Transition metal compoundsp Organic compounds, etc.
Physical quantities that can be calculatedp Maximally localized Wannier function (Wannier-interpolation
band, real-space Wannier function, onsite-energy andtransfer-integral parameters, etc)
p RPA response function (optical absorption spectrum, electronenergy loss function, reflectance spectrum)p Frequency-dependent electronic interaction parameters
p GW spectral function (almost finished)
p Extension to spinor format (developing)
Licensep GNU GPL v3

Supported OS/environments
p Operate in UNIX environmentp Fortran 90 (intel Fortran, gfortran)
p MPI (OpenMPI, intelMPI), OpenMP
p LAPACK
Parallelizationp Parallel job support (MPI, OpenMP)p Confirmation of operation in System B at ISSP, Univ. Tokyo
Related Applications
p as input dataØ xTAPPØ Quantum ESPRESSONOTE: the norm-conserving pseudopotential should be used
p drawingØ VESTA (Wannier function)
Ø FermiSurfer (Fermi surface).

Prospect
p Superconducting transition temperature evaluation(electron-phonon coupling, the Coulomb pseudopotential)

Application 1: Fe-based superconductor

J. Phys. Soc. Jpn 79, 044705 (2010)

Application 2: doped C60

Phys. Rev. B 85, 155452 (2012)

Bottleneckp Band calculation: Making input for crystal structure
p RESPACK: Making input for initial guess of Wannier function# file map data
&filemapbasename = 'Al',
number_PP_file = 1/
ps-Al ps-Al.ichr# symmetry data
&SYMMETRYSYMMETRY_FORMAT ='reciprocal',
NUMBER_SYM_OP = 48,
denom_trans = 1/
1 0 0 0 1 0 0 0 1 0 0 0# atom data
3 13
1 0.000 0.000 0.000# k-points data&smpl_kpt
dos_mode ='METHFESSEL_PAXTON',
bz_mesh = 12,
bz_number_tile = 1/
6 66
2 22

# main data&tappinput
lattice_factor = 7.60
LATTICE_LIST = 0.5, 0.5, 0.0,
0.0, 0.5, 0.5,
0.5, 0.0, 0.5,
cutoff_wave_function = 6.0,
number_element = 1,
number_atom = 1,
number_band = 50,
store_wfn = 1,
initial_lpt=0,
control_uptime = 3600,
SCF_CONVERGE = 1.0E-015,
xc_type = 'PBE',
STORE_VXC = 1,
elec_kbt=0.01/# struct_opt data
&struct_opt
number_cycle = 0/
# str_opt_constr data
10&param_chiqw/&param_wannier
N_wannier=9,Lower_energy_window=-10.0d0,
Upper_energy_window= 36.0d0,
N_initial_guess=9/
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0&param_interpolation
N_sym_points=5/!The total number of symmetry points
0.50d0 0.50d0 0.50d0 !L
0.00d0 0.00d0 0.00d0 !G
0.50d0 0.00d0 0.50d0 !X
0.50d0 0.25d0 0.75d0 !W
0.50d0 0.50d0 0.50d0 !L&param_visualization
FLG_VIS_WANNIER = 1/
&param_calc_int/

Directory structure (only principal parts)
Respacksrc

samplewannierchiqw
calc_int
gw
trasnfer_analysis

xtapp

util
QE

xtapp2respack

Al

Al

Si

Si

SrVO3

SrVO3

La2CuO4

La2CuO4

TiO2

TiO2

QE2respackJob script in MateriApps LIVE!
> cat Al.sh#!/bin/sh
set -x#xtapp band calculationrm -f fort.* Al.lpt Al.rho Al.str Al.wfn *.log
rm -f fort.10 ; ln -s Al.cg fort.10
mpirun -np 1 inipot > log.Al-inipot
mpirun -np 1 cgmrpt > log.Al-cgmrpt
rm -f fort.10 ; ln -s Al.vb fort.10
mpirun -np 1 inipot > log.Al-inipot-vb
mpirun -np 1 vbpef > log.Al-vbpef
vbpef2gp-lsda Al.band#interface: from xTAPP to respack./xtapp2respack.sh -b ./wfn2respack –s ./strconv Al#respack
mpirun -np 1 calc_wannier < input.in > log.Al-wanniermpirun -np 1 calc_chiqw < input.in > log.Al-chiqw
mpirun -np 1 calc_w3d < input.in > log.Al-calc_w3d
mpirun -np 1 calc_j3d < input.in > log.Al-calc_j3d

Respack
samplextapp
AlInput.in RESPACK> cat input.in&param_chiqw/&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0&param_interpolation
N_sym_points=5/!The total number of symmetry points
0.50d0 0.50d0 0.50d0 !L
0.00d0 0.00d0 0.00d0 !G
0.50d0 0.00d0 0.50d0 !X
0.50d0 0.25d0 0.75d0 !W
0.50d0 0.50d0 0.50d0 !L&param_visualization
FLG_VIS_WANNIER = 1/
&param_calc_int/

Respack
samplextapp
Al### edit Al.cg and Al.vb ###p Al.cg (Al.vb)…
# k-points data&smpl_kpt
dos_mode =‘METHFESSEL_PAXTON’,
bz_mesh = 12,
bz_number_tile = 1/
6 6 6
2 2 2
…
6x6x6 k points calc.

…
# k-points data&smpl_kpt
dos_mode =METHFESSEL_PAXTON,
bz_mesh = 8,bz_number_tile = 1/
4 4 4
2 2 2
…
4x4x4 k points calc.

Execute in MateriApps LIVE!
./Al.sh &Respack
samplextapp- The red directory is working one- The calculation results are output
in the blue directoryAl

dir-wfn

dir-wandir-eps

dir-intW

q001

q002

・・・

dir-intJ

q016

Convergence check in wannier
1. Spillage functional minimization> grep I_SCF log.Al-wannier
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=

1
2
3
4
5
6
7
8
9

DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=

I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=
I_SCF=

70
71
72
73
74
75
76
77
78
79

DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=
DEL_OMEGA_I=

31.5534368140 OMEGA_I
0.0313174321 OMEGA_I
0.0294324421 OMEGA_I
0.0275955977 OMEGA_I
0.0258233155 OMEGA_I
0.0241261669 OMEGA_I
0.0225104451 OMEGA_I
0.0209793256 OMEGA_I
0.0195337283 OMEGA_I…
0.0001840208 OMEGA_I
0.0001706829 OMEGA_I
0.0001583292 OMEGA_I
0.0001468860 OMEGA_I
0.0001362853 OMEGA_I
0.0001264644 OMEGA_I
0.0001173648 OMEGA_I
0.0001089330 OMEGA_I
0.0001011190 OMEGA_I
0.0000938770 OMEGA_I

31.5534368140
31.5221193819
31.4926869398
31.4650913421
31.4392680266
31.4151418597
31.3926314146
31.3716520890
31.3521183607
31.1054543359
31.1052836529
31.1051253238
31.1049784378
31.1048421525
31.1047156881
31.1045983232
31.1044893902
31.1043882712
31.1042943942

Convergence check in wannier
2. Spread functional minimization> grep I_STEP log.Al-wannier
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:
I_STEP SPREAD DEL_SPREAD:

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20

60.3111523152
59.6268066188
59.4793841760
59.4113317387
59.3707982003
59.3451416542
59.3283561616
59.3172959946
59.3099463779
59.3050531688
59.3017783648
59.2995842965
59.2981086110
59.2971155254
59.2964450744
59.2959923565
59.2956856224
59.2954777580
59.2953362511
59.2952398255

60.3111523152
0.6843456964
0.1474224428
0.0680524373
0.0405335384
0.0256565460
0.0167854927
0.0110601669
0.0073496167
0.0048932091
0.0032748040
0.0021940683
0.0014756855
0.0009930856
0.0006704510
0.0004527179
0.0003067342
0.0002078644
0.0001415069
0.0000964256

OUTPUT in wannier: interpolated band
>gnuplot
gnuplot >plot [ ][-4:40] ‘bandfig.dat’,‘dir-wan/dat.iband’,‘bandfig.kpt’

OUTPUT in wannier: transfer integral
Transfer integral> less log.Al-wannier

in eV

0
7.35914211
0.00000000
0.00000000-0.00000000
0.00000000
0.00000000
0.04394082
0.00000000
0.00000000

00.00000000
14.58743193-0.00000000-0.00000000
0.00000000-0.00000000
0.00000000
0.00000000-0.00000000

00.00000000-0.00000000
14.58743193
0.00000000
0.00000000-0.00000000-0.00000000
0.00000000-0.00000000-0.00000000-0.00000000
0.00000000
14.57653548-0.00000000
0.00000000-0.00000000-0.00000000-0.00000000

0.00000000
0.00000000
0.00000000-0.00000000
24.40958409
0.00000000-0.00000000
0.00000000
0.00000000

0.00000000-0.00000000-0.00000000
0.00000000
0.00000000
24.41260139-0.00000000
0.00000000-0.00000000

0.04394082
0.00000000-0.00000000-0.00000000-0.00000000-0.00000000
22.91590733-0.00000000
0.00000000

0.00000000
0.00000000
0.00000000-0.00000000
0.00000000
0.00000000-0.00000000
24.41260139
0.00000000

0.00000000-0.00000000-0.00000000-0.00000000
0.00000000-0.00000000
0.00000000
0.00000000
22.88144184

0-0.79130283-0.97757492
0.00000000-0.97583990
0.00000000-0.00000000-0.36648694-1.17118700-0.65185254

00.97757492
1.03680651-0.00000000
1.40359169-0.00000000
0.00000000
0.91007695
1.53870887
0.60532305

10.00000000
0.00000000-0.16813282
0.00000000-0.28256323-0.28649970
0.00000000-0.00000000
0.00000000

0.97583990
1.40359169-0.00000000
1.03814129-0.00000000
0.00000000
0.05409258
1.53803103
1.09812055-0.00000000-0.00000000
0.28256323
0.00000000
0.56865377
0.59795880-0.00000000
0.00000000-0.00000000-0.00000000-0.00000000
0.28649970
0.00000000
0.59795880
0.56880611
0.00000000
0.00000000-0.00000000-0.36648694-0.91007695
0.00000000-0.05409258
0.00000000
0.00000000
0.88281592-0.60628805-1.11961341-1.17118700-1.53870887
0.00000000-1.53803103
0.00000000
0.00000000-0.60628805-2.22519781-1.05277983-0.65185254-0.60532305-0.00000000-1.09812055-0.00000000
0.00000000-1.11961341-1.05277983-0.41417899

OUTPUT in wannier: realspace Wannier> cd dir-wan/> vesta &p File -> open -> dat.supercell-002x002x002.cif
p Edit -> Edit Data -> Volumetric data -> Import -> dat.wan-realspace-009.grd

OUTPUT in wannier: Fermi surface> cd dir-wan/> fermisurfer dat.frmsf

OUTPUT in wannier: DOS>cd dir-wan/>gnuplot
gnuplot >plot‘dat.dos.global’,‘dat.dos.wannier’ u 1:3,‘dat.dos.wannier’End check in chiqw- dat.log.400 is end flag for chiqw calculation> ls –al dir-eps/q0*/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q001/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q002/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q003/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q004/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q005/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q006/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q007/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q008/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q009/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q010/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q011/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q012/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q013/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q014/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q015/dat.log.400-rw-r--r-- 1 kazuma users 47 Dec 12 18:43 dir-eps/q016/dat.log.400

OUTPUT in chiqw (EELS)> cd dir-eps/> gnuplot
gnuplot> plot `dat.eels-x‘ u 1:2, `dat.eels' u 1:3

Real part Imaginary part

OUTPUT in chiqw (Optical conductivity)> cd dir-eps/> gnuplot
gnuplot> set logscale x; plot 'dat.optical_conductivity-x’ u 1:2,
'dat.optical_conductivity-x' u 1:3

Real part Imaginary part

OUTPUT in chiqw (Reflectance)> cd dir-eps/> gnuplot
gnuplot> plot `dat.reflectivity-x’

OUTPUT in chiqw> cat dir-eps/q0*/dat.epsqw.600001 > epsq0> gnuplot
gnuplot> plot 'epsq0' u 1:2,'epsq0' u 1:3

Real part Imaginary part

OUTPUT in calc_int
Screened Coulomb integral> less log.Al-calc_w3d

in eV!! ω = 002.12878
1.91160
1.91129
1.91557
1.60892
1.611211.51849
1.611391.5143901.91160
2.53524
1.34343
1.34330
1.68691
1.05547
1.17082
1.68691
1.6722601.91129
1.343432.53453
1.343141.68657
1.68647
1.17065
1.05548
1.67192

1.91557
1.34330
1.343142.53360
1.055451.686451.920021.68655
0.91746

1.60892
1.686911.68657
1.05545
1.776221.170380.96019
1.17060
1.24700

1.611211.05547
1.68647
1.68645
1.17038
1.77593
1.174011.17049
1.03039

1.51849
1.17082
1.17065
1.920020.96019
1.174011.80037
1.174120.96096

1.61139
1.68691
1.055481.68655
1.17060
1.17049
1.174121.776201.03060

1.51439
1.67226
1.67192
0.91746
1.24700
1.030390.960961.03060
1.8055600.060970.08083
0.039220.08056
0.057400.057240.08352
0.11887
0.0697800.080810.078270.050390.13359
0.060030.08266
0.140160.14446
0.061011
0.039240.050420.029540.050400.044210.044170.05075
0.078530.044850.08056
0.13360
0.050390.078100.08274
0.05992
0.082510.144390.11906

0.057400.060040.044200.08274
0.057450.06992
0.08159
0.102110.05030

0.05726
0.08269
0.044170.059930.069930.057360.060210.10205
0.07176

0.083520.140180.05074
0.08251
0.08160
0.060200.10249
0.12833
0.131090.11886
0.14446
0.078510.14438
0.102100.10203
0.12832
0.19369
0.11061

0.06978
0.061020.04484
0.11906
0.05030
0.07175
0.131090.110620.04799

OUTPUT in calc_int
gnuplot> plot ‘dir-intW/dat.VvsR.001’,‘dir-intW/dat.WvsR.001’

Bare Coulomb

Screened Coulomb!! ω = 0
W(r,ω=0)r (Angstrom)OUTPUT in calc_int
gnuplot> plot ‘dir-intW/dat.UvsE.001-001’ u 1:3, ‘dir-intW/dat.UvsE.001-001’ u 1:4

Real part

Imaginary part!! ω dependenceW(r=0,ω)ω (eV)

OUTPUT in calc_int
Screened Exchange integral> less log.Al-calc_j3d02.12878
1.28938
1.28885
1.29494
0.79060
0.79294
0.76539
0.79304
0.7614401.28938
2.535240.485540.48555
0.96892
0.24979
0.47109
0.96902
1.0349001.288850.485542.534530.48549
0.969130.968930.47100
0.24979
1.03459!! ω = 01.29494
0.485550.48549
2.53360
0.249880.96897
1.313160.969260.186240.79060
0.96892
0.969130.24988
1.776220.424830.31966
0.424810.25523

0.79294
0.24979
0.96893
0.968970.42483
1.775930.270110.424840.30228in eV
0.765390.47109
0.47100
1.313160.31966
0.270111.80037
0.270130.42547

0.79304
0.969020.24979
0.96926
0.424810.42484
0.27013
1.776200.302310.761441.03490
1.034590.186240.255230.302280.42547
0.302311.80556OUTPUT in calc_int
gnuplot> plot 'dir-intJ/dat.JvsE.001-001' u 1:3, 'dir-intJ/dat.JvsE.001-001' u 1:4

Real partJ(r=0,ω)Imaginary part!! ω dependence

ω (eV)

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

9 bands

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

exp[-0.2(r - rg)]
rg = 0.0a1+0.0a2+0.0a3

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

xexp[-0.2(r - rg)]
rg = 0.0a1+0.0a2+0.0a3

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

yexp[-0.2(r - rg)]
rg = 0.0a1+0.0a2+0.0a3

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

zexp[-0.2(r - rg)]
rg = 0.0a1+0.0a2+0.0a3

&param_wannier of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

xyexp[-0.2(r - rg)]
rg = 0.0a1+0.0a2+0.0a3

Results of Al&param_wannier
N_wannier=9,!Total number of considerd band in wannier calc
Lower_energy_window=-10.0d0, !LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window= 36.0d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=9/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.2d0 0.00d0 0.00d0 0.00d0
px 0.2d0 0.00d0 0.00d0 0.00d0
py 0.2d0 0.00d0 0.00d0 0.00d0
pz 0.2d0 0.00d0 0.00d0 0.00d0
dxy 0.2d0 0.00d0 0.00d0 0.00d0
dyz 0.2d0 0.00d0 0.00d0 0.00d0
dz2 0.2d0 0.00d0 0.00d0 0.00d0
dzx 0.2d0 0.00d0 0.00d0 0.00d0
dx2 0.2d0 0.00d0 0.00d0 0.00d0

&param_wannier of Si&param_wannier
N_wannier=8,!Total number of considerd band in wannier calc
Lower_energy_window=-7.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=17.0d0,!UPPER BOUND OF ENERGY WINDOW (eV)
flg_BMAT=1,!0:BMAT=unit matrix, 1:reading BMAT
N_initial_guess=8/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.5D0 0.00D0 0.00D0 0.00D0
px 0.5D0 0.00D0 0.00D0 0.00D0
py 0.5D0 0.00D0 0.00D0 0.00D0
pz 0.5D0 0.00D0 0.00D0 0.00D0s 0.5D0 0.25D0 0.25D0 0.25D0
px 0.5D0 0.25D0 0.25D0 0.25D0
py 0.5D0 0.25D0 0.25D0 0.25D0
pz 0.5D0 0.25D0 0.25D0 0.25D0
0.50 -0.5D0 0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 -0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 -0.5D0 -0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 0.5D0 -0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 -0.5D0 0.5D0
0.00 0.0d0 0.0d0 0.0d0 -0.5D0 -0.5D0 -0.5D0 -0.5D

&param_wannier of Si&param_wannier
N_wannier=8,!Total number of considerd band in wannier calc
Lower_energy_window=-7.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=17.0d0,!UPPER BOUND OF ENERGY WINDOW (eV)
flg_BMAT=1,!0:BMAT=unit matrix, 1:reading BMAT
N_initial_guess=8/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.5D0 0.00D0 0.00D0 0.00D0
px 0.5D0 0.00D0 0.00D0 0.00D0
py 0.5D0 0.00D0 0.00D0 0.00D0
pz 0.5D0 0.00D0 0.00D0 0.00D0s 0.5D0 0.25D0 0.25D0 0.25D0
px 0.5D0 0.25D0 0.25D0 0.25D0
py 0.5D0 0.25D0 0.25D0 0.25D0
pz 0.5D0 0.25D0 0.25D0 0.25D0
0.50 -0.5D0 0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 -0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 -0.5D0 -0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 0.5D0 -0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 -0.5D0 0.5D0
0.00 0.0d0 0.0d0 0.0d0 -0.5D0 -0.5D0 -0.5D0 -0.5D

&param_wannier of Si&param_wannier
N_wannier=8,!Total number of considerd band in wannier calc
Lower_energy_window=-7.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=17.0d0,!UPPER BOUND OF ENERGY WINDOW (eV)
flg_BMAT=1,!0:BMAT=unit matrix, 1:reading BMAT
N_initial_guess=8/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.5D0 0.00D0 0.00D0 0.00D0
px 0.5D0 0.00D0 0.00D0 0.00D0
py 0.5D0 0.00D0 0.00D0 0.00D0
pz 0.5D0 0.00D0 0.00D0 0.00D0s 0.5D0 0.25D0 0.25D0 0.25D0
px 0.5D0 0.25D0 0.25D0 0.25D0
py 0.5D0 0.25D0 0.25D0 0.25D0
pz 0.5D0 0.25D0 0.25D0 0.25D0
0.50 -0.5D0 0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 -0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 -0.5D0 -0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 0.5D0 -0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 -0.5D0 0.5D0
0.00 0.0d0 0.0d0 0.0d0 -0.5D0 -0.5D0 -0.5D0 -0.5D

8 bands

sp3 orbital of Si

sp3

sp3 orbital of Si&param_wannier
N_wannier=8,!Total number of considerd band in wannier calc
Lower_energy_window=-7.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=17.0d0,!UPPER BOUND OF ENERGY WINDOW (eV)
flg_BMAT=1,!0:BMAT=unit matrix, 1:reading BMAT
N_initial_guess=8/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.5d0 0.00d0 0.00d0 0.00d0
px 0.5d0 0.00d0 0.00d0 0.00d0
py 0.5d0 0.00d0 0.00d0 0.00d0
pz 0.5d0 0.00d0 0.00d0 0.00d0
s 0.5d0 0.25d0 0.25d0 0.25d0
px 0.5d0 0.25d0 0.25d0 0.25d0
py 0.5d0 0.25d0 0.25d0 0.25d0
pz 0.5d0 0.25d0 0.25d0 0.25d0
0.50 -0.5D0 0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 -0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 -0.5D0 -0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 0.5D0 -0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 -0.5D0 0.5D0
0.00 0.0d0 0.0d0 0.0d0 -0.5D0 -0.5D0 -0.5D0 -0.5D

row: Gaussiancolumn: Wannier

Si1
0.5

z

z
+0.5
x

+0.5

y

+0.5

y

=
x

sp3 orbital of Si&param_wannier
N_wannier=8,!Total number of considerd band in wannier calc
Lower_energy_window=-7.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=17.0d0,!UPPER BOUND OF ENERGY WINDOW (eV)
flg_BMAT=1,!0:BMAT=unit matrix, 1:reading BMAT
N_initial_guess=8/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.5d0 0.00d0 0.00d0 0.00d0
px 0.5d0 0.00d0 0.00d0 0.00d0
py 0.5d0 0.00d0 0.00d0 0.00d0
pz 0.5d0 0.00d0 0.00d0 0.00d0
s 0.5d0 0.25d0 0.25d0 0.25d0
px 0.5d0 0.25d0 0.25d0 0.25d0
py 0.5d0 0.25d0 0.25d0 0.25d0
pz 0.5d0 0.25d0 0.25d0 0.25d0
0.50 -0.5D0 0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 -0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 -0.5D0 -0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 0.5D0 -0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 -0.5D0 0.5D0
0.00 0.0d0 0.0d0 0.0d0 -0.5D0 -0.5D0 -0.5D0 -0.5D0

row: Gaussiancolumn: Wannier

Si2
0.5

-0.5
x

z

z
-0.5

y

-0.5

y

=
x

Results of Si&param_wannier
N_wannier=8,!Total number of considerd band in wannier calc
Lower_energy_window=-7.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=17.0d0,!UPPER BOUND OF ENERGY WINDOW (eV)
flg_BMAT=1,!0:BMAT=unit matrix, 1:reading BMAT
N_initial_guess=8/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
s 0.5D0 0.00D0 0.00D0 0.00D0
px 0.5D0 0.00D0 0.00D0 0.00D0
py 0.5D0 0.00D0 0.00D0 0.00D0
pz 0.5D0 0.00D0 0.00D0 0.00D0s 0.5D0 0.25D0 0.25D0 0.25D0
px 0.5D0 0.25D0 0.25D0 0.25D0
py 0.5D0 0.25D0 0.25D0 0.25D0
pz 0.5D0 0.25D0 0.25D0 0.25D0
0.50 -0.5D0 0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 -0.5D0 -0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 -0.5D0 -0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.50 0.5D0 0.5D0 0.5D0 0.0d0 0.0d0 0.0d0 0.0d0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 0.5D0 -0.5D0 -0.5D0
0.00 0.0d0 0.0d0 0.0d0 0.5D0 -0.5D0 -0.5D0 0.5D0
0.00 0.0d0 0.0d0 0.0d0 -0.5D0 -0.5D0 -0.5D0 -0.5D

&param_wannier of SrVO3&param_wannier
N_wannier=3,!Total number of considerd band in wannier calc
Lower_energy_window=6.5d0, !UPPER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=9.7d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=3/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dxy 0.5d0 0.5d0 0.5d0 0.5d0
dyz 0.5d0 0.5d0 0.5d0 0.5d0
dzx 0.5d0 0.5d0 0.5d0 0.5d0

&param_wannier of SrVO3&param_wannier
N_wannier=3,!Total number of considerd band in wannier calc
Lower_energy_window=6.5d0,!UPPER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=9.7d0,!UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=3/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dxy 0.5d0 0.5d0 0.5d0 0.5d0
dyz 0.5d0 0.5d0 0.5d0 0.5d0
dzx 0.5d0 0.5d0 0.5d0 0.5d0

&param_wannier of SrVO3&param_wannier
N_wannier=3,!Total number of considerd band in wannier calc
Lower_energy_window=6.5d0,!UPPER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=9.7d0,!UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=3/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dxy 0.5d0 0.5d0 0.5d0 0.5d0
dyz 0.5d0 0.5d0 0.5d0 0.5d0
dzx 0.5d0 0.5d0 0.5d0 0.5d0

3 bands

Visualize Bloch function at a k point&param_wannier
N_wannier=3,!Total number of considerd band in wannier calc
Lower_energy_window=6.5d0,!UPPER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=9.7d0,!UPPER BOUND OF ENERGY WINDOW (eV)
flg_vis_Bloch = 1,
!visualize Blochcalc_k = 0.0d0, 0.0d0, 0.0d0 !GN_initial_guess=3/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dxy 0.5d0 0.5d0 0.5d0 0.5d0
dyz 0.5d0 0.5d0 0.5d0 0.5d0
dzx 0.5d0 0.5d0 0.5d0 0.5d0

2-degenarate
3-degenarateGVisualize Bloch function at a k point
dat.bf-realspace-003.grd

dat.bf-realspace-004.grd

dat.bf-realspace-005.grd

dat.bf-realspace-002.grd

2-degenarate
3-degenarate
dat.bf-realspace-001.grd

G&param_wannier of SrVO3&param_wannier
N_wannier=3,!Total number of considerd band in wannier calc
Lower_energy_window=6.5d0, !UPPER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=9.7d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=3/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dxy 0.5d0 0.5d0 0.5d0 0.5d0
dyz 0.5d0 0.5d0 0.5d0 0.5d0
dzx 0.5d0 0.5d0 0.5d0 0.5d0

xy

yz

zx

Result of SrVO3&param_wannier
N_wannier=3,!Total number of considerd band in wannier calc
Lower_energy_window=6.5d0, !UPPER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=9.7d0, !UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=3/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dxy 0.5d0 0.5d0 0.5d0 0.5d0
dyz 0.5d0 0.5d0 0.5d0 0.5d0
dzx 0.5d0 0.5d0 0.5d0 0.5d0

Input.in for constrained RPA –SrVO3&param_chiqw
flg_cRPA=1/ ! 0: full-RPA, 1: constrained RPA&param_wannier
N_wannier=3, !Total number of considerd band in wannier calc
Lower_energy_window=6.5d0,!UPPER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=9.7d0,!UPPER BOUND OF ENERGY WINDOW (eV)N_initial_guess=3/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dxy 0.50d0 0.50d0 0.50d0 0.50d0
dyz 0.50d0 0.50d0 0.50d0 0.50d0
dzx 0.50d0 0.50d0 0.50d0 0.50d0&param_interpolation
N_sym_points=5/!Number of symmetry points
0.50d0 0.50d0 0.50d0 !R
0.00d0 0.00d0 0.00d0 !G…
&param_visualization/&param_calc_int/

Diagonal part of Coulomb interaction
Wij (r ) = wi 0 wi 0 W (ω = 0) w jR w jR
BAREConstrained RPA
Full RPAU = 3.48 eV
U’ = 2.37 eV

1
6 .4 rOff-Diagonal part of Coulomb interaction
J ij (r ) = wi 0 w jR W (ω = 0) w jR wi 0

J = 0.51 eV

BAREConstrained RPA
Full RPA

&param_wannier of La2CuO4&param_wannier
N_wannier=1,!Total number of considerd band in wannier calc
Lower_energy_window= 9.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=14.6d0,!UPPER BOUND OF ENERGY WINDOW (eV)
set_inner_window=T,!flag for inner window
Lower_inner_window=11.60d0,!Lower inner energy window for wannier calc (eV)Upper_inner_window=12.30d0,!Upper inner energy window for wannier calc (eV)N_initial_guess=1/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dx2 0.5d0 0.0d000 0.0d000 0.0d000

&param_wannier of La2CuO4&param_wannier
N_wannier=1,!Total number of considerd band in wannier calc
Lower_energy_window= 9.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=14.6d0,!UPPER BOUND OF ENERGY WINDOW (eV)
set_inner_window=T,!flag for inner window
Lower_inner_window=11.60d0,!Lower inner energy window for wannier calc (eV)Upper_inner_window=12.30d0,!Upper inner energy window for wannier calc (eV)N_initial_guess=1/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dx2 0.5d0 0.0d000 0.0d000 0.0d000

&param_wannier of La2CuO4&param_wannier
N_wannier=1,!Total number of considerd band in wannier calc
Lower_energy_window= 9.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=14.6d0,!UPPER BOUND OF ENERGY WINDOW (eV)
set_inner_window=T,!flag for inner window
Lower_inner_window=11.60d0,!Lower inner energy window for wannier calc (eV)Upper_inner_window=12.30d0,!Upper inner energy window for wannier calc (eV)N_initial_guess=1/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dx2 0.5d0 0.0d000 0.0d000 0.0d000

1 bands

&param_wannier of La2CuO4&param_wannier
N_wannier=1,!Total number of considerd band in wannier calc
Lower_energy_window= 9.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=14.6d0,!UPPER BOUND OF ENERGY WINDOW (eV)
set_inner_window=T,!flag for inner window
Lower_inner_window=11.60d0,!Lower inner energy window for wannier calc (eV)Upper_inner_window=12.30d0,!Upper inner energy window for wannier calc (eV)N_initial_guess=1/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dx2 0.5d0 0.0d000 0.0d000 0.0d000

&param_wannier of La2CuO4&param_wannier
N_wannier=1,!Total number of considerd band in wannier calc
Lower_energy_window= 9.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=14.6d0,!UPPER BOUND OF ENERGY WINDOW (eV)
set_inner_window=T,!flag for inner window
Lower_inner_window=11.60d0,!Lower inner energy window for wannier calc (eV)Upper_inner_window=12.30d0,!Upper inner energy window for wannier calc (eV)N_initial_guess=1/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dx2 0.5d0 0.0d000 0.0d000 0.0d000

Result of La2CuO4&param_wannier
N_wannier=1,!Total number of considerd band in wannier calc
Lower_energy_window= 9.0d0,!LOWER BOUND OF ENERGY WINDOW (eV)Upper_energy_window=14.6d0,!UPPER BOUND OF ENERGY WINDOW (eV)
set_inner_window=T,!flag for inner window
Lower_inner_window=11.60d0,!Lower inner energy window for wannier calc (eV)Upper_inner_window=12.30d0,!Upper inner energy window for wannier calc (eV)N_initial_guess=1/!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN
dx2 0.5d0 0.0d000 0.0d000 0.0d000

Transfer_analysis: FeSe (6x6x4 k)> python tr.py –-bnd –-kgd=‘5 5 1’

> python tr.py –-dos –-kgd=‘5 5 1’