[CP2K-user] Query on model input of NEGF calculation

Li Mengxuan limeng... at outlook.com
Tue Dec 1 12:56:20 UTC 2020
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Dear cp2k users,

I'm new to cp2k and NEGF calculations. Recently I found model inputs in 
https://github.com/schulkov/cp2k/tree/negf_samples/tests/QS/regtest-negf-fft. 
I'm confused by the *kpoints.inp. Why doesn't Force_EVAL 0 (the entrie 
system) section include kpoints section? Is it calculated on gamma point?

Here is the inputs

@SET project au111_c6h4s2_kpoints_0.50V

@SET fermi_level 0.38253510

@SET v_bias_volt 0.50

@SET temperature 293.0



@SET basis_set_path BASIS_MOLOPT

@SET potential_path GTH_POTENTIALS



@SET xc_functional pade



@SET cutoff 500

@SET added_mos 10000

@SET max_scf 300

@SET eps_scf 1e-7



&GLOBAL

PROJECT ${project}

RUN_TYPE negf

PRINT_LEVEL low

EXTENDED_FFT_LENGTHS .true.

&END GLOBAL



&MULTIPLE_FORCE_EVALS

# Order in which the input file parser should store force environments.

#

# 'FORCE_EVAL_ORDER a b c' means that the a-th force environment --

# which holds the entire system -- will have the internal index '0',

# while the b-th and c-th force environments -- which correspond to the

# 1st and 2nd semi-infinite electrodes respectively -- will have

# the internal indices '1' and '2'. Note that internal indices start from 0.

#

FORCE_EVAL_ORDER 1 2 3



# Different force environments contain non-identical molecular structures.

# By default, the input parser ignores 'subsys' sections from all but the 
force

# environment with the internal index '0'.

MULTIPLE_SUBSYS .true.

&END



&NEGF

&CONTACT

FORCE_EVAL_SECTION 1



&BULK_REGION

MOLNAME L2 L3

&END

&SCREENING_REGION

MOLNAME L1

&END



# comment the next line to recompute Fermi level for this (bulk) contact 
from scratch

FERMI_LEVEL ${fermi_level}

TEMPERATURE [K] ${temperature}

ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2

&END CONTACT



&CONTACT

FORCE_EVAL_SECTION 2



&BULK_REGION

MOLNAME R2 R3

&END

&SCREENING_REGION

MOLNAME R1

&END



# comment the next line to recompute Fermi level for this (bulk) contact 
from scratch.

# Alternatively the keyword REFINE_FERMI_LEVEL can be given, so the next 
line will be

# interpreted as an initial guess

FERMI_LEVEL ${fermi_level}

TEMPERATURE [K] ${temperature}

ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2

&END CONTACT



&SCATTERING_REGION

MOLNAME L0 S R0

&END SCATTERING_REGION



&MIXING

ALPHA 0.05

METHOD broyden_mixing

NBUFFER 8

&END MIXING



INTEGRATION_MIN_POINTS 64

INTEGRATION_MAX_POINTS 768



ENERGY_LBOUND -3.0

EPS_DENSITY 1e-4

EPS_SCF 1e-3

MAX_SCF 24



#V_SHIFT 0.07621247

V_SHIFT_MAX_ITERS 30



# split available MPI processes into a number of groups with 12 processes 
per group;

# each group will then compute lesser Green's functions at its own set of 
energy points

#NPROC_POINT 12



# recompute retarded surface Green's function at every NEGF self-consistent 
iteration.

# In case of NEGF calculations with applied bias, it may be worth to 
disable caching,

# so adaptive integration routines will prefer points that minimised 
overall error

# in best possible way to ones that have precomputed Green's functions.

DISABLE_CACHE true

&END NEGF



&FORCE_EVAL

METHOD Quickstep



&DFT

BASIS_SET_FILE_NAME ${basis_set_path}

POTENTIAL_FILE_NAME ${potential_path}

WFN_RESTART_FILE_NAME au111_c6h4s2_0.50V.wfn



&MGRID

CUTOFF ${cutoff}

&END MGRID



&SCF

MAX_SCF ${max_scf}

EPS_SCF ${eps_scf}

SCF_GUESS restart

ADDED_MOS ${added_mos}



&SMEAR

ELECTRONIC_TEMPERATURE [K] ${temperature}

METHOD fermi_dirac

&END SMEAR



&MIXING

ALPHA 0.3

METHOD broyden_mixing

NBUFFER 8

&END MIXING

&END SCF



&POISSON

PERIODIC xyz

&END POISSON



&XC

&XC_FUNCTIONAL ${xc_functional}

&END XC_FUNCTIONAL

&END XC

&END DFT



&SUBSYS

&CELL

# Lattice constant = 2.920 Angstroms

A 8.76000000000 0.0000000000 0.0000000000

B 4.3800000000 7.5863825040 0.0000000000

C 0.0000000000 0.0000000000 64.5128794640

PERIODIC xyz

&END CELL



&COORD

Au 0.0000000000 0.0000000000 0.0000000000 L3

Au 2.9200000000 0.0000000000 0.0000000000 L3

Au 5.8400000000 0.0000000000 0.0000000000 L3

Au 1.4600000000 2.5287941680 0.0000000000 L3

Au 4.3800000000 2.5287941680 0.0000000000 L3

Au 7.3000000000 2.5287941680 0.0000000000 L3

Au 2.9200000000 5.0575883360 0.0000000000 L3

Au 5.8400000000 5.0575883360 0.0000000000 L3

Au 8.7600000000 5.0575883360 0.0000000000 L3

Au 1.4600000000 0.8429312920 2.3841700720 L3

Au 4.3800000000 0.8429312920 2.3841700720 L3

Au 7.3000000000 0.8429312920 2.3841700720 L3

Au 2.9200000000 3.3717254600 2.3841700720 L3

Au 5.8400000000 3.3717254600 2.3841700720 L3

Au 8.7600000000 3.3717254600 2.3841700720 L3

Au 4.3800000000 5.9005196280 2.3841700720 L3

Au 7.3000000000 5.9005196280 2.3841700720 L3

Au 10.2200000000 5.9005196280 2.3841700720 L3

Au 0.0000000000 1.6858628760 4.7683401440 L3

Au 2.9200000000 1.6858628760 4.7683401440 L3

Au 5.8400000000 1.6858628760 4.7683401440 L3

Au 1.4600000000 4.2146570440 4.7683401440 L3

Au 4.3800000000 4.2146570440 4.7683401440 L3

Au 7.3000000000 4.2146570440 4.7683401440 L3

Au 2.9200000000 6.7434512120 4.7683401440 L3

Au 5.8400000000 6.7434512120 4.7683401440 L3

Au 8.7600000000 6.7434512120 4.7683401440 L3

Au 0.0000000000 0.0000000000 7.1525099240 L2

Au 2.9200000000 0.0000000000 7.1525099240 L2

Au 5.8400000000 0.0000000000 7.1525099240 L2

Au 1.4600000000 2.5287941680 7.1525099240 L2

Au 4.3800000000 2.5287941680 7.1525099240 L2

Au 7.3000000000 2.5287941680 7.1525099240 L2

Au 2.9200000000 5.0575883360 7.1525099240 L2

Au 5.8400000000 5.0575883360 7.1525099240 L2

Au 8.7600000000 5.0575883360 7.1525099240 L2

Au 1.4600000000 0.8429312920 9.5366799960 L2

Au 4.3800000000 0.8429312920 9.5366799960 L2

Au 7.3000000000 0.8429312920 9.5366799960 L2

Au 2.9200000000 3.3717254600 9.5366799960 L2

Au 5.8400000000 3.3717254600 9.5366799960 L2

Au 8.7600000000 3.3717254600 9.5366799960 L2

Au 4.3800000000 5.9005196280 9.5366799960 L2

Au 7.3000000000 5.9005196280 9.5366799960 L2

Au 10.2200000000 5.9005196280 9.5366799960 L2

Au 0.0000000000 1.6858628760 11.9208500680 L2

Au 2.9200000000 1.6858628760 11.9208500680 L2

Au 5.8400000000 1.6858628760 11.9208500680 L2

Au 1.4600000000 4.2146570440 11.9208500680 L2

Au 4.3800000000 4.2146570440 11.9208500680 L2

Au 7.3000000000 4.2146570440 11.9208500680 L2

Au 2.9200000000 6.7434512120 11.9208500680 L2

Au 5.8400000000 6.7434512120 11.9208500680 L2

Au 8.7600000000 6.7434512120 11.9208500680 L2

Au 0.0000000000 0.0000000000 14.3050198480 L1

Au 2.9200000000 0.0000000000 14.3050198480 L1

Au 5.8400000000 0.0000000000 14.3050198480 L1

Au 1.4600000000 2.5287941680 14.3050198480 L1

Au 4.3800000000 2.5287941680 14.3050198480 L1

Au 7.3000000000 2.5287941680 14.3050198480 L1

Au 2.9200000000 5.0575883360 14.3050198480 L1

Au 5.8400000000 5.0575883360 14.3050198480 L1

Au 8.7600000000 5.0575883360 14.3050198480 L1

Au 1.4600000000 0.8429312920 16.6891899200 L1

Au 4.3800000000 0.8429312920 16.6891899200 L1

Au 7.3000000000 0.8429312920 16.6891899200 L1

Au 2.9200000000 3.3717254600 16.6891899200 L1

Au 5.8400000000 3.3717254600 16.6891899200 L1

Au 8.7600000000 3.3717254600 16.6891899200 L1

Au 4.3800000000 5.9005196280 16.6891899200 L1

Au 7.3000000000 5.9005196280 16.6891899200 L1

Au 10.2200000000 5.9005196280 16.6891899200 L1

Au 0.0000000000 1.6858628760 19.0733599920 L1

Au 2.9200000000 1.6858628760 19.0733599920 L1

Au 5.8400000000 1.6858628760 19.0733599920 L1

Au 1.4600000000 4.2146570440 19.0733599920 L1

Au 4.3800000000 4.2146570440 19.0733599920 L1

Au 7.3000000000 4.2146570440 19.0733599920 L1

Au 2.9200000000 6.7434512120 19.0733599920 L1

Au 5.8400000000 6.7434512120 19.0733599920 L1

Au 8.7600000000 6.7434512120 19.0733599920 L1

Au 0.0000000000 0.0000000000 21.4575297720 L0

Au 2.9200000000 0.0000000000 21.4575297720 L0

Au 5.8400000000 0.0000000000 21.4575297720 L0

Au 1.4600000000 2.5287941680 21.4575297720 L0

Au 4.3800000000 2.5287941680 21.4575297720 L0

Au 7.3000000000 2.5287941680 21.4575297720 L0

Au 2.9200000000 5.0575883360 21.4575297720 L0

Au 5.8400000000 5.0575883360 21.4575297720 L0

Au 8.7600000000 5.0575883360 21.4575297720 L0

Au 1.4600000000 0.8429312920 23.8416998440 L0

Au 4.3800000000 0.8429312920 23.8416998440 L0

Au 7.3000000000 0.8429312920 23.8416998440 L0

Au 2.9200000000 3.3717254600 23.8416998440 L0

Au 5.8400000000 3.3717254600 23.8416998440 L0

Au 8.7600000000 3.3717254600 23.8416998440 L0

Au 4.3800000000 5.9005196280 23.8416998440 L0

Au 7.3000000000 5.9005196280 23.8416998440 L0

Au 10.2200000000 5.9005196280 23.8416998440 L0

Au 0.0000000000 1.6858628760 26.2258699160 L0

Au 2.9200000000 1.6858628760 26.2258699160 L0

Au 5.8400000000 1.6858628760 26.2258699160 L0

Au 1.4600000000 4.2146570440 26.2258699160 L0

Au 4.3800000000 4.2146570440 26.2258699160 L0

Au 7.3000000000 4.2146570440 26.2258699160 L0

Au 2.9200000000 6.7434512120 26.2258699160 L0

Au 5.8400000000 6.7434512120 26.2258699160 L0

Au 8.7600000000 6.7434512120 26.2258699160 L0

S 4.3897374445 2.5067369638 34.1662712986 S

S 4.3871636646 2.5054981547 27.9597162296 S

C 4.4049049466 2.4402425171 32.4352453855 S

C 4.4016468646 2.4387739728 29.6952874054 S

C 3.1883608421 2.4306559799 31.7528215477 S

C 3.1865224158 2.4293893824 30.3790798006 S

C 5.6207135759 2.4311099196 31.7510402036 S

C 5.6188095460 2.4303813928 30.3755718748 S

H 2.2525370715 2.4222730120 32.3198101873 S

H 2.2491024319 2.4197512514 29.8148804049 S

H 6.5589168926 2.4243905511 32.3145243256 S

H 6.5551277581 2.4213380461 29.8088004207 S

Au 8.7600000000 6.7434512120 35.9028394760 R0

Au 5.8400000000 6.7434512120 35.9028394760 R0

Au 2.9200000000 6.7434512120 35.9028394760 R0

Au 7.3000000000 4.2146570440 35.9028394760 R0

Au 4.3800000000 4.2146570440 35.9028394760 R0

Au 1.4600000000 4.2146570440 35.9028394760 R0

Au 5.8400000000 1.6858628760 35.9028394760 R0

Au 2.9200000000 1.6858628760 35.9028394760 R0

Au 0.0000000000 1.6858628760 35.9028394760 R0

Au 10.2200000000 5.9005196280 38.2870095480 R0

Au 7.3000000000 5.9005196280 38.2870095480 R0

Au 4.3800000000 5.9005196280 38.2870095480 R0

Au 8.7600000000 3.3717254600 38.2870095480 R0

Au 5.8400000000 3.3717254600 38.2870095480 R0

Au 2.9200000000 3.3717254600 38.2870095480 R0

Au 7.3000000000 0.8429312920 38.2870095480 R0

Au 4.3800000000 0.8429312920 38.2870095480 R0

Au 1.4600000000 0.8429312920 38.2870095480 R0

Au 8.7600000000 5.0575883360 40.6711796200 R0

Au 5.8400000000 5.0575883360 40.6711796200 R0

Au 2.9200000000 5.0575883360 40.6711796200 R0

Au 7.3000000000 2.5287941680 40.6711796200 R0

Au 4.3800000000 2.5287941680 40.6711796200 R0

Au 1.4600000000 2.5287941680 40.6711796200 R0

Au 5.8400000000 0.0000000000 40.6711796200 R0

Au 2.9200000000 0.0000000000 40.6711796200 R0

Au 0.0000000000 0.0000000000 40.6711796200 R0

Au 8.7600000000 6.7434512120 43.0553494000 R1

Au 5.8400000000 6.7434512120 43.0553494000 R1

Au 2.9200000000 6.7434512120 43.0553494000 R1

Au 7.3000000000 4.2146570440 43.0553494000 R1

Au 4.3800000000 4.2146570440 43.0553494000 R1

Au 1.4600000000 4.2146570440 43.0553494000 R1

Au 5.8400000000 1.6858628760 43.0553494000 R1

Au 2.9200000000 1.6858628760 43.0553494000 R1

Au 0.0000000000 1.6858628760 43.0553494000 R1

Au 10.2200000000 5.9005196280 45.4395194720 R1

Au 7.3000000000 5.9005196280 45.4395194720 R1

Au 4.3800000000 5.9005196280 45.4395194720 R1

Au 8.7600000000 3.3717254600 45.4395194720 R1

Au 5.8400000000 3.3717254600 45.4395194720 R1

Au 2.9200000000 3.3717254600 45.4395194720 R1

Au 7.3000000000 0.8429312920 45.4395194720 R1

Au 4.3800000000 0.8429312920 45.4395194720 R1

Au 1.4600000000 0.8429312920 45.4395194720 R1

Au 8.7600000000 5.0575883360 47.8236895440 R1

Au 5.8400000000 5.0575883360 47.8236895440 R1

Au 2.9200000000 5.0575883360 47.8236895440 R1

Au 7.3000000000 2.5287941680 47.8236895440 R1

Au 4.3800000000 2.5287941680 47.8236895440 R1

Au 1.4600000000 2.5287941680 47.8236895440 R1

Au 5.8400000000 0.0000000000 47.8236895440 R1

Au 2.9200000000 0.0000000000 47.8236895440 R1

Au 0.0000000000 0.0000000000 47.8236895440 R1

Au 8.7600000000 6.7434512120 50.2078593240 R2

Au 5.8400000000 6.7434512120 50.2078593240 R2

Au 2.9200000000 6.7434512120 50.2078593240 R2

Au 7.3000000000 4.2146570440 50.2078593240 R2

Au 4.3800000000 4.2146570440 50.2078593240 R2

Au 1.4600000000 4.2146570440 50.2078593240 R2

Au 5.8400000000 1.6858628760 50.2078593240 R2

Au 2.9200000000 1.6858628760 50.2078593240 R2

Au 0.0000000000 1.6858628760 50.2078593240 R2

Au 10.2200000000 5.9005196280 52.5920293960 R2

Au 7.3000000000 5.9005196280 52.5920293960 R2

Au 4.3800000000 5.9005196280 52.5920293960 R2

Au 8.7600000000 3.3717254600 52.5920293960 R2

Au 5.8400000000 3.3717254600 52.5920293960 R2

Au 2.9200000000 3.3717254600 52.5920293960 R2

Au 7.3000000000 0.8429312920 52.5920293960 R2

Au 4.3800000000 0.8429312920 52.5920293960 R2

Au 1.4600000000 0.8429312920 52.5920293960 R2

Au 8.7600000000 5.0575883360 54.9761994680 R2

Au 5.8400000000 5.0575883360 54.9761994680 R2

Au 2.9200000000 5.0575883360 54.9761994680 R2

Au 7.3000000000 2.5287941680 54.9761994680 R2

Au 4.3800000000 2.5287941680 54.9761994680 R2

Au 1.4600000000 2.5287941680 54.9761994680 R2

Au 5.8400000000 0.0000000000 54.9761994680 R2

Au 2.9200000000 0.0000000000 54.9761994680 R2

Au 0.0000000000 0.0000000000 54.9761994680 R2

Au 8.7600000000 6.7434512120 57.3603692480 R3

Au 5.8400000000 6.7434512120 57.3603692480 R3

Au 2.9200000000 6.7434512120 57.3603692480 R3

Au 7.3000000000 4.2146570440 57.3603692480 R3

Au 4.3800000000 4.2146570440 57.3603692480 R3

Au 1.4600000000 4.2146570440 57.3603692480 R3

Au 5.8400000000 1.6858628760 57.3603692480 R3

Au 2.9200000000 1.6858628760 57.3603692480 R3

Au 0.0000000000 1.6858628760 57.3603692480 R3

Au 10.2200000000 5.9005196280 59.7445393200 R3

Au 7.3000000000 5.9005196280 59.7445393200 R3

Au 4.3800000000 5.9005196280 59.7445393200 R3

Au 8.7600000000 3.3717254600 59.7445393200 R3

Au 5.8400000000 3.3717254600 59.7445393200 R3

Au 2.9200000000 3.3717254600 59.7445393200 R3

Au 7.3000000000 0.8429312920 59.7445393200 R3

Au 4.3800000000 0.8429312920 59.7445393200 R3

Au 1.4600000000 0.8429312920 59.7445393200 R3

Au 8.7600000000 5.0575883360 62.1287093920 R3

Au 5.8400000000 5.0575883360 62.1287093920 R3

Au 2.9200000000 5.0575883360 62.1287093920 R3

Au 7.3000000000 2.5287941680 62.1287093920 R3

Au 4.3800000000 2.5287941680 62.1287093920 R3

Au 1.4600000000 2.5287941680 62.1287093920 R3

Au 5.8400000000 0.0000000000 62.1287093920 R3

Au 2.9200000000 0.0000000000 62.1287093920 R3

Au 0.0000000000 0.0000000000 62.1287093920 R3

&END COORD



&KIND Au

BASIS_SET SZV-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q11

&END KIND

&KIND C

BASIS_SET TZVP-MOLOPT-GTH

POTENTIAL GTH-PADE-q4

&END KIND

&KIND S

BASIS_SET TZVP-MOLOPT-GTH

POTENTIAL GTH-PADE-q6

&END KIND

&KIND H

BASIS_SET TZVP-MOLOPT-GTH

POTENTIAL GTH-PADE-q1

&END KIND

&END SUBSYS

&END FORCE_EVAL



&FORCE_EVAL

METHOD Quickstep



&DFT

BASIS_SET_FILE_NAME ${basis_set_path}

POTENTIAL_FILE_NAME ${potential_path}

WFN_RESTART_FILE_NAME au111_c6h4s2_0.50V-lead1.kp



&MGRID

CUTOFF ${cutoff}

&END MGRID



&SCF

MAX_SCF ${max_scf}

EPS_SCF ${eps_scf}

SCF_GUESS restart

ADDED_MOS ${added_mos}



&SMEAR

ELECTRONIC_TEMPERATURE [K] ${temperature}

METHOD fermi_dirac

&END SMEAR



&MIXING

ALPHA 0.3

METHOD broyden_mixing

NBUFFER 8

&END MIXING



&PRINT

&RESTART

FILENAME lead1-RESTART

&END RESTART

&END PRINT

&END SCF



&POISSON

PERIODIC xyz

&END POISSON



&XC

&XC_FUNCTIONAL ${xc_functional}

&END XC_FUNCTIONAL

&END XC



&KPOINTS

SCHEME MONKHORST-PACK 8 8 8

SYMMETRY OFF

EPS_GEO 1.e-8

FULL_GRID ON

&END KPOINTS

&END DFT



&SUBSYS

&CELL

# Lattice constant = 2.920 Angstroms

A 8.76000000000 0.0000000000 0.0000000000

B 4.3800000000 7.5863825040 0.0000000000

C 0.0000000000 0.0000000000 7.1525099240

PERIODIC xyz

&END CELL



&COORD

Au 0.0000000000 0.0000000000 7.1525099240 L2

Au 2.9200000000 0.0000000000 7.1525099240 L2

Au 5.8400000000 0.0000000000 7.1525099240 L2

Au 1.4600000000 2.5287941680 7.1525099240 L2

Au 4.3800000000 2.5287941680 7.1525099240 L2

Au 7.3000000000 2.5287941680 7.1525099240 L2

Au 2.9200000000 5.0575883360 7.1525099240 L2

Au 5.8400000000 5.0575883360 7.1525099240 L2

Au 8.7600000000 5.0575883360 7.1525099240 L2

Au 1.4600000000 0.8429312920 9.5366799960 L2

Au 4.3800000000 0.8429312920 9.5366799960 L2

Au 7.3000000000 0.8429312920 9.5366799960 L2

Au 2.9200000000 3.3717254600 9.5366799960 L2

Au 5.8400000000 3.3717254600 9.5366799960 L2

Au 8.7600000000 3.3717254600 9.5366799960 L2

Au 4.3800000000 5.9005196280 9.5366799960 L2

Au 7.3000000000 5.9005196280 9.5366799960 L2

Au 10.2200000000 5.9005196280 9.5366799960 L2

Au 0.0000000000 1.6858628760 11.9208500680 L2

Au 2.9200000000 1.6858628760 11.9208500680 L2

Au 5.8400000000 1.6858628760 11.9208500680 L2

Au 1.4600000000 4.2146570440 11.9208500680 L2

Au 4.3800000000 4.2146570440 11.9208500680 L2

Au 7.3000000000 4.2146570440 11.9208500680 L2

Au 2.9200000000 6.7434512120 11.9208500680 L2

Au 5.8400000000 6.7434512120 11.9208500680 L2

Au 8.7600000000 6.7434512120 11.9208500680 L2

&END COORD



&KIND Au

BASIS_SET SZV-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q11

&END KIND

&END SUBSYS

&END FORCE_EVAL



&FORCE_EVAL

METHOD Quickstep



&DFT

BASIS_SET_FILE_NAME ${basis_set_path}

POTENTIAL_FILE_NAME ${potential_path}

WFN_RESTART_FILE_NAME au111_c6h4s2_0.50V-lead2.kp



&MGRID

CUTOFF ${cutoff}

&END MGRID



&SCF

MAX_SCF ${max_scf}

EPS_SCF ${eps_scf}

SCF_GUESS restart

ADDED_MOS ${added_mos}



&SMEAR

ELECTRONIC_TEMPERATURE [K] ${temperature}

METHOD fermi_dirac

&END SMEAR



&MIXING

ALPHA 0.3

METHOD broyden_mixing

NBUFFER 8

&END MIXING



&PRINT

&RESTART

FILENAME lead2-RESTART

&END RESTART

&END PRINT

&END SCF



&POISSON

PERIODIC xyz

&END POISSON



&XC

&XC_FUNCTIONAL ${xc_functional}

&END XC_FUNCTIONAL

&END XC



&KPOINTS

SCHEME MONKHORST-PACK 8 8 8

SYMMETRY OFF

EPS_GEO 1.e-8

FULL_GRID ON

&END KPOINTS

&END DFT



&SUBSYS

&CELL

# Lattice constant = 2.920 Angstroms

A 8.76000000000 0.0000000000 0.0000000000

B 4.3800000000 7.5863825040 0.0000000000

C 0.0000000000 0.0000000000 7.1525099240

PERIODIC xyz

&END CELL



&COORD

Au 8.7600000000 6.7434512120 50.2078593240 R2

Au 5.8400000000 6.7434512120 50.2078593240 R2

Au 2.9200000000 6.7434512120 50.2078593240 R2

Au 7.3000000000 4.2146570440 50.2078593240 R2

Au 4.3800000000 4.2146570440 50.2078593240 R2

Au 1.4600000000 4.2146570440 50.2078593240 R2

Au 5.8400000000 1.6858628760 50.2078593240 R2

Au 2.9200000000 1.6858628760 50.2078593240 R2

Au 0.0000000000 1.6858628760 50.2078593240 R2

Au 10.2200000000 5.9005196280 52.5920293960 R2

Au 7.3000000000 5.9005196280 52.5920293960 R2

Au 4.3800000000 5.9005196280 52.5920293960 R2

Au 8.7600000000 3.3717254600 52.5920293960 R2

Au 5.8400000000 3.3717254600 52.5920293960 R2

Au 2.9200000000 3.3717254600 52.5920293960 R2

Au 7.3000000000 0.8429312920 52.5920293960 R2

Au 4.3800000000 0.8429312920 52.5920293960 R2

Au 1.4600000000 0.8429312920 52.5920293960 R2

Au 8.7600000000 5.0575883360 54.9761994680 R2

Au 5.8400000000 5.0575883360 54.9761994680 R2

Au 2.9200000000 5.0575883360 54.9761994680 R2

Au 7.3000000000 2.5287941680 54.9761994680 R2

Au 4.3800000000 2.5287941680 54.9761994680 R2

Au 1.4600000000 2.5287941680 54.9761994680 R2

Au 5.8400000000 0.0000000000 54.9761994680 R2

Au 2.9200000000 0.0000000000 54.9761994680 R2

Au 0.0000000000 0.0000000000 54.9761994680 R2

&END COORD



&KIND Au

BASIS_SET SZV-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q11

&END KIND

&END SUBSYS

&END FORCE_EVAL  

Thank you very much!

Best regards,
Mengxuan


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