[CP2K-user] NEGF calculation
Li Mengxuan
limeng... at outlook.com
Thu Nov 26 02:25:18 UTC 2020
Hello,
I tried to use cp2k to reproduce previous group member's NEGF calculation
who used ATK. I encountered the error ''Unable to map the atom onto the
atom (Au 9.438804 16.348399 8.899098) from the corresponding
FORCE_EVAL section". What I found strange is that the Au atom mentioned
above didn't appear in my input file. Please find attached my input and
output.
Thank you for your help.
Here is my input file.
@SET project Au-4TPA-C60-Au
@SET fermi_level 0.38
@SET v_bias_volt 0
@SET temperature 293.0
@SET basis_set_path BASIS_MOLOPT
@SET potential_path GTH_POTENTIALS
@SET xc_functional PBE
@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 0.03
METHOD broyden_mixing
NBUFFER 4
&END MIXING
INTEGRATION_MIN_POINTS 64
INTEGRATION_MAX_POINTS 768
ENERGY_LBOUND -3.0
EPS_DENSITY 1e-4
EPS_SCF 1e-3
MAX_SCF 500
#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 Au-4TPA-C60-Au.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 0.1
METHOD broyden_mixing
NBUFFER 4
&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
# Lattice constant = 2.920 Angstroms
A 9.9896000000 0.0000000000 0.0000000000
B 4.9948000000 8.6512000000 0.0000000000
C 0.0000000000 0.0000000000 76.801904000
PERIODIC xyz
&END CELL
&COORD
Au 6.659699 8.651200 0.000000 L3
Au 11.654600 8.651200 0.000000 L3
Au 4.162300 1.441900 0.000000 L3
Au 9.157201 1.441900 0.000000 L3
Au 6.659800 2.883800 0.000000 L3
Au 1.665000 2.883800 0.000000 L3
Au 4.162300 4.325600 0.000000 L3
Au 9.157200 4.325600 0.000000 L3
Au 6.659800 5.767500 0.000000 L3
Au 11.654600 5.767500 0.000000 L3
Au 9.157200 7.209401 0.000000 L3
Au 4.162400 7.209401 0.000000 L3
Au 8.324699 8.651200 2.354600 L3
Au 13.319500 8.651200 2.354600 L3
Au 5.827300 1.441900 2.354600 L3
Au 0.832500 1.441900 2.354600 L3
Au 8.324700 2.883800 2.354600 L3
Au 3.329900 2.883800 2.354600 L3
Au 5.827300 4.325600 2.354600 L3
Au 10.822100 4.325600 2.354600 L3
Au 8.324699 5.767500 2.354600 L3
Au 3.329900 5.767500 2.354600 L3
Au 10.822100 7.209401 2.354600 L3
Au 5.827300 7.209401 2.354600 L3
Au 4.994800 8.651200 4.709200 L3
Au 9.989599 8.651200 4.709200 L3
Au 2.497400 1.441900 4.709200 L3
Au 7.492200 1.441900 4.709200 L3
Au 4.994800 2.883800 4.709200 L3
Au 9.989600 2.883800 4.709200 L3
Au 2.497400 4.325600 4.709200 L3
Au 7.492199 4.325600 4.709200 L3
Au 4.994800 5.767500 4.709200 L3
Au 9.989600 5.767500 4.709200 L3
Au 7.492200 7.209401 4.709200 L3
Au 12.487000 7.209401 4.709200 L3
Au 6.659699 8.651200 7.063800 L2
Au 11.654600 8.651200 7.063800 L2
Au 4.162300 1.441900 7.063800 L2
Au 9.157201 1.441900 7.063800 L2
Au 6.659800 2.883800 7.063800 L2
Au 1.665000 2.883800 7.063800 L2
Au 4.162300 4.325600 7.063800 L2
Au 9.157200 4.325600 7.063800 L2
Au 6.659800 5.767500 7.063800 L2
Au 11.654600 5.767500 7.063800 L2
Au 9.157200 7.209401 7.063800 L2
Au 4.162400 7.209401 7.063800 L2
Au 8.324699 8.651200 9.418400 L2
Au 13.319500 8.651200 9.418400 L2
Au 5.827300 1.441900 9.418400 L2
Au 0.832500 1.441900 9.418400 L2
Au 8.324700 2.883800 9.418400 L2
Au 3.329900 2.883800 9.418400 L2
Au 5.827300 4.325600 9.418400 L2
Au 10.822100 4.325600 9.418400 L2
Au 8.324699 5.767500 9.418400 L2
Au 3.329900 5.767500 9.418400 L2
Au 10.822100 7.209401 9.418400 L2
Au 5.827300 7.209401 9.418400 L2
Au 4.994800 8.651200 11.772900 L2
Au 9.989599 8.651200 11.772900 L2
Au 2.497400 1.441900 11.772900 L2
Au 7.492200 1.441900 11.772900 L2
Au 4.994800 2.883800 11.772900 L2
Au 9.989600 2.883800 11.772900 L2
Au 2.497400 4.325600 11.772900 L2
Au 7.492199 4.325600 11.772900 L2
Au 4.994800 5.767500 11.772900 L2
Au 9.989600 5.767500 11.772900 L2
Au 7.492200 7.209401 11.772900 L2
Au 12.487000 7.209401 11.772900 L2
Au 6.659699 8.651200 14.127601 L1
Au 11.654600 8.651200 14.127601 L1
Au 4.162300 1.441900 14.127601 L1
Au 9.157201 1.441900 14.127601 L1
Au 6.659800 2.883800 14.127601 L1
Au 1.665000 2.883800 14.127601 L1
Au 4.162300 4.325600 14.127601 L1
Au 9.157200 4.325600 14.127601 L1
Au 6.659800 5.767500 14.127601 L1
Au 11.654600 5.767500 14.127601 L1
Au 9.157200 7.209401 14.127601 L1
Au 4.162400 7.209401 14.127601 L1
Au 8.324699 8.651200 16.482201 L1
Au 13.319500 8.651200 16.482201 L1
Au 5.827300 1.441900 16.482201 L1
Au 0.832500 1.441900 16.482201 L1
Au 8.324700 2.883800 16.482201 L1
Au 3.329900 2.883800 16.482201 L1
Au 5.827300 4.325600 16.482201 L1
Au 10.822100 4.325600 16.482201 L1
Au 8.324699 5.767500 16.482201 L1
Au 3.329900 5.767500 16.482201 L1
Au 10.822100 7.209401 16.482201 L1
Au 5.827300 7.209401 16.482201 L1
Au 4.994800 8.651200 18.836800 L1
Au 9.989599 8.651200 18.836800 L1
Au 2.497400 1.441900 18.836800 L1
Au 7.492200 1.441900 18.836800 L1
Au 4.994800 2.883800 18.836800 L1
Au 9.989600 2.883800 18.836800 L1
Au 2.497400 4.325600 18.836800 L1
Au 7.492199 4.325600 18.836800 L1
Au 4.994800 5.767500 18.836800 L1
Au 9.989600 5.767500 18.836800 L1
Au 7.492200 7.209401 18.836800 L1
Au 12.487000 7.209401 18.836800 L1
Au 6.659699 8.651200 21.191401 L0
Au 11.654600 8.651200 21.191401 L0
Au 4.162300 1.441900 21.191401 L0
Au 9.157201 1.441900 21.191401 L0
Au 6.659800 2.883800 21.191401 L0
Au 1.665000 2.883800 21.191401 L0
Au 4.162300 4.325600 21.191401 L0
Au 9.157200 4.325600 21.191401 L0
Au 6.659800 5.767500 21.191401 L0
Au 11.654600 5.767500 21.191401 L0
Au 9.157200 7.209401 21.191401 L0
Au 4.162400 7.209401 21.191401 L0
Au 8.324699 8.651200 23.546001 L0
Au 13.319500 8.651200 23.546001 L0
Au 5.827300 1.441900 23.546001 L0
Au 0.832500 1.441900 23.546001 L0
Au 8.324700 2.883800 23.546001 L0
Au 3.329900 2.883800 23.546001 L0
Au 5.827300 4.325600 23.546001 L0
Au 10.822100 4.325600 23.546001 L0
Au 8.324699 5.767500 23.546001 L0
Au 3.329900 5.767500 23.546001 L0
Au 10.822100 7.209401 23.546001 L0
Au 5.827300 7.209401 23.546001 L0
Au 4.994800 8.651200 25.900501 L0
Au 9.989599 8.651200 25.900501 L0
Au 2.497400 1.441900 25.900501 L0
Au 7.492200 1.441900 25.900501 L0
Au 4.994800 2.883800 25.900501 L0
Au 9.989600 2.883800 25.900501 L0
Au 2.497400 4.325600 25.900501 L0
Au 7.492199 4.325600 25.900501 L0
Au 4.994800 5.767500 25.900501 L0
Au 9.989600 5.767500 25.900501 L0
Au 7.492200 7.209401 25.900501 L0
Au 12.487000 7.209401 25.900501 L0
H 6.135220 6.365897 30.845380999999996 S
C 7.017228 6.097746 31.434368 S
C 6.994224 6.248103 32.813154 S
H 6.098742 6.637346 33.306813 S
C 8.133347 5.918045 33.593515 S
N 8.135972 6.121728 34.96992 S
C 9.283717 5.416500 32.931788 S
H 10.170585 5.157507 33.518111 S
C 9.297813 5.276695 31.552042 S
H 10.197830 4.902434 31.055082999999996 S
C 8.171635 5.619315 30.740966 S
S 8.223920 5.494425 29.018895999999998 S
C 4.827984 7.907365 39.047452 S
C 5.691122 8.980087 39.492661 S
C 6.628941 9.260723 38.420794 S
C 6.346789 8.379585 37.315127 S
C 5.223137 7.544895 37.696557999999996 S
C 5.220366 6.198122 37.315154 S
C 6.239676 5.692897 36.430504 S
C 7.092373 6.615593 35.800297 S
C 7.360399 7.879104 36.473791 S
C 8.772153 8.153042 36.806324 S
C 9.024763 9.018179 37.907789 S
C 7.951706 9.593769 38.702919 S
C 8.381148 9.686503 40.093328 S
C 7.479693 9.418714 41.134721 S
C 6.108102 9.053539 40.827678 S
C 5.689614 8.032401 41.773621 S
C 6.801672 7.769768 42.6741 S
C 7.907322 8.630513 42.28236 S
C 9.226157 8.154264 42.355087 S
C 10.160555 8.448496 41.281264 S
C 9.736751 9.192084 40.166714999999996 S
C 10.133673 8.797588 38.823617 S
C 10.959517 7.690608 38.654945 S
C 10.718543 6.796197 37.553504 S
C 9.705500 7.029899 36.600597 S
C 9.170635 5.864939 35.912309 S
C 9.176350 4.631827 36.588797 S
C 7.974382 3.869325 36.984809999999996 S
C 6.636718 4.350097 36.912766 S
C 5.722062 4.033425 38.021296 S
C 6.118268 3.261915 39.123129 S
C 7.471094 2.771700 39.195458 S
C 8.368667 3.078451 38.165104 S
C 9.732238 3.407868 38.52316 S
C 10.194160 4.399479 37.583352 S
C 11.009902 5.450755 38.01226 S
C 11.415622 5.521570 39.404651 S
C 11.400043 6.915571 39.80163 S
C 11.005926 7.282449 41.091696 S
C 10.591882 6.259820 42.041101 S
C 9.488309 6.797750 42.821909 S
C 8.419827 5.964579 43.192257 S
C 7.052556 6.459408 43.115365 S
C 6.203670 5.365352 42.670165 S
C 7.043674 4.195483 42.462704 S
C 8.412519 4.565039 42.791239 S
C 9.474857 4.049382 42.034903 S
C 10.585765 4.909800 41.655689 S
C 11.001566 4.536764 40.312818 S
C 10.142125 3.460559 39.861482 S
C 9.204899 3.153182 40.922586 S
C 7.890094 2.807836 40.592369 S
C 6.790913 3.334067 41.381336 S
C 5.690549 3.607614 40.471871 S
C 4.871910 4.720446 40.6883 S
C 5.134144 5.619621 41.797615 S
C 4.874011 6.976134 41.341005 S
C 4.443619 6.911500 39.955932 S
C 4.449165 5.516640 39.551786 S
C 4.856629 5.169441 38.259973 S
Au 8.324699 5.767500 46.192200 R0
Au 6.659699 8.651200 48.546803 R0
Au 11.654600 8.651200 48.546803 R0
Au 4.162300 1.441900 48.546803 R0
Au 9.157201 1.441900 48.546803 R0
Au 6.659800 2.883800 48.546803 R0
Au 1.665000 2.883800 48.546803 R0
Au 4.162300 4.325600 48.546803 R0
Au 9.157200 4.325600 48.546803 R0
Au 6.659800 5.767500 48.546803 R0
Au 11.654600 5.767500 48.546803 R0
Au 9.157200 7.209401 48.546803 R0
Au 4.162400 7.209401 48.546803 R0
Au 8.324699 8.651200 50.901405 R0
Au 13.319500 8.651200 50.901405 R0
Au 5.827300 1.441900 50.901405 R0
Au 0.832500 1.441900 50.901405 R0
Au 8.324700 2.883800 50.901405 R0
Au 3.329900 2.883800 50.901405 R0
Au 5.827300 4.325600 50.901405 R0
Au 10.822100 4.325600 50.901405 R0
Au 8.324699 5.767500 50.901405 R0
Au 3.329900 5.767500 50.901405 R0
Au 10.822100 7.209401 50.901405 R0
Au 5.827300 7.209401 50.901405 R0
Au 4.994800 8.651200 53.255802 R0
Au 9.989599 8.651200 53.256001 R0
Au 2.497400 1.441900 53.256001 R0
Au 7.492200 1.441900 53.256001 R0
Au 4.994800 2.883800 53.256001 R0
Au 9.989600 2.883800 53.256001 R0
Au 2.497400 4.325600 53.256001 R0
Au 7.492199 4.325600 53.256001 R0
Au 4.994800 5.767500 53.256001 R0
Au 9.989600 5.767500 53.256001 R0
Au 7.492200 7.209401 53.256001 R0
Au 12.487000 7.209401 53.256001 R0
Au 6.659699 8.651200 55.610504 R1
Au 11.654600 8.651200 55.610504 R1
Au 4.162300 1.441900 55.610504 R1
Au 9.157201 1.441900 55.610504 R1
Au 6.659800 2.883800 55.610504 R1
Au 1.665000 2.883800 55.610504 R1
Au 4.162300 4.325600 55.610504 R1
Au 9.157200 4.325600 55.610504 R1
Au 6.659800 5.767500 55.610504 R1
Au 11.654600 5.767500 55.610504 R1
Au 9.157200 7.209401 55.610504 R1
Au 4.162400 7.209401 55.610504 R1
Au 8.324699 8.651200 57.965103 R1
Au 13.319500 8.651200 57.965103 R1
Au 5.827300 1.441900 57.965103 R1
Au 0.832500 1.441900 57.965103 R1
Au 8.324700 2.883800 57.965103 R1
Au 3.329900 2.883800 57.965103 R1
Au 5.827300 4.325600 57.965103 R1
Au 10.822100 4.325600 57.965103 R1
Au 8.324699 5.767500 57.965103 R1
Au 3.329900 5.767500 57.965103 R1
Au 10.822100 7.209401 57.965103 R1
Au 5.827300 7.209401 57.965103 R1
Au 4.994800 8.651200 60.319698 R1
Au 9.989599 8.651200 60.319698 R1
Au 2.497400 1.441900 60.319698 R1
Au 7.492200 1.441900 60.319698 R1
Au 4.994800 2.883800 60.319698 R1
Au 9.989600 2.883800 60.319698 R1
Au 2.497400 4.325600 60.319698 R1
Au 7.492199 4.325600 60.319698 R1
Au 4.994800 5.767500 60.319698 R1
Au 9.989600 5.767500 60.319698 R1
Au 7.492200 7.209401 60.319698 R1
Au 12.487000 7.209401 60.319698 R1
Au 6.659699 8.651200 62.674404 R2
Au 11.654600 8.651200 62.674404 R2
Au 4.162300 1.441900 62.674404 R2
Au 9.157201 1.441900 62.674404 R2
Au 6.659800 2.883800 62.674404 R2
Au 1.665000 2.883800 62.674404 R2
Au 4.162300 4.325600 62.674404 R2
Au 9.157200 4.325600 62.674404 R2
Au 6.659800 5.767500 62.674404 R2
Au 11.654600 5.767500 62.674404 R2
Au 9.157200 7.209401 62.674404 R2
Au 4.162400 7.209401 62.674404 R2
Au 8.324699 8.651200 65.028999 R2
Au 13.319500 8.651200 65.028999 R2
Au 5.827300 1.441900 65.028999 R2
Au 0.832500 1.441900 65.028999 R2
Au 8.324700 2.883800 65.028999 R2
Au 3.329900 2.883800 65.028999 R2
Au 5.827300 4.325600 65.028999 R2
Au 10.822100 4.325600 65.028999 R2
Au 8.324699 5.767500 65.028999 R2
Au 3.329900 5.767500 65.028999 R2
Au 10.822100 7.209401 65.028999 R2
Au 5.827300 7.209401 65.028999 R2
Au 4.994800 8.651200 67.383400 R2
Au 9.989599 8.651200 67.383606 R2
Au 2.497400 1.441900 67.383606 R2
Au 7.492200 1.441900 67.383606 R2
Au 4.994800 2.883800 67.383606 R2
Au 9.989600 2.883800 67.383606 R2
Au 2.497400 4.325600 67.383606 R2
Au 7.492199 4.325600 67.383606 R2
Au 4.994800 5.767500 67.383606 R2
Au 9.989600 5.767500 67.383606 R2
Au 7.492200 7.209401 67.383606 R2
Au 12.487000 7.209401 67.383606 R2
Au 6.659699 8.651200 69.738098 R3
Au 11.654600 8.651200 69.738098 R3
Au 4.162300 1.441900 69.738098 R3
Au 9.157201 1.441900 69.738098 R3
Au 6.659800 2.883800 69.738098 R3
Au 1.665000 2.883800 69.738098 R3
Au 4.162300 4.325600 69.738098 R3
Au 9.157200 4.325600 69.738098 R3
Au 6.659800 5.767500 69.738098 R3
Au 11.654600 5.767500 69.738098 R3
Au 9.157200 7.209401 69.738098 R3
Au 4.162400 7.209401 69.738098 R3
Au 8.324699 8.651200 72.092697 R3
Au 13.319500 8.651200 72.092697 R3
Au 5.827300 1.441900 72.092697 R3
Au 0.832500 1.441900 72.092697 R3
Au 8.324700 2.883800 72.092697 R3
Au 3.329900 2.883800 72.092697 R3
Au 5.827300 4.325600 72.092697 R3
Au 10.822100 4.325600 72.092697 R3
Au 8.324699 5.767500 72.092697 R3
Au 3.329900 5.767500 72.092697 R3
Au 10.822100 7.209401 72.092697 R3
Au 5.827300 7.209401 72.092697 R3
Au 4.994800 8.651200 74.447304 R3
Au 9.989599 8.651200 74.447304 R3
Au 2.497400 1.441900 74.447304 R3
Au 7.492200 1.441900 74.447304 R3
Au 4.994800 2.883800 74.447304 R3
Au 9.989600 2.883800 74.447304 R3
Au 2.497400 4.325600 74.447304 R3
Au 7.492199 4.325600 74.447304 R3
Au 4.994800 5.767500 74.447304 R3
Au 9.989600 5.767500 74.447304 R3
Au 7.492200 7.209401 74.447304 R3
Au 12.487000 7.209401 74.447304 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-PBE-q4
&END KIND
&KIND S
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND H
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND N
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q5
&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 Au-4TPA-C60-Au-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 0.1
METHOD broyden_mixing
NBUFFER 4
&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 6 6 6
SYMMETRY OFF
EPS_GEO 1.e-3
FULL_GRID ON
&END KPOINTS
&END DFT
&SUBSYS
&CELL
# Lattice constant = 2.920 Angstroms
A 9.9896000000 0.0000000000 0.0000000000
B 4.9948000000 8.6512000000 0.0000000000
C 0.0000000000 0.0000000000 7.0638000000
#PERIODIC xyz
&END CELL
&COORD
Au 6.659699 8.651200 7.063800 L2
Au 11.654600 8.651200 7.063800 L2
Au 4.162300 1.441900 7.063800 L2
Au 9.157201 1.441900 7.063800 L2
Au 6.659800 2.883800 7.063800 L2
Au 1.665000 2.883800 7.063800 L2
Au 4.162300 4.325600 7.063800 L2
Au 9.157200 4.325600 7.063800 L2
Au 6.659800 5.767500 7.063800 L2
Au 11.654600 5.767500 7.063800 L2
Au 9.157200 7.209401 7.063800 L2
Au 4.162400 7.209401 7.063800 L2
Au 8.324699 8.651200 9.418400 L2
Au 13.319500 8.651200 9.418400 L2
Au 5.827300 1.441900 9.418400 L2
Au 0.832500 1.441900 9.418400 L2
Au 8.324700 2.883800 9.418400 L2
Au 3.329900 2.883800 9.418400 L2
Au 5.827300 4.325600 9.418400 L2
Au 10.822100 4.325600 9.418400 L2
Au 8.324699 5.767500 9.418400 L2
Au 3.329900 5.767500 9.418400 L2
Au 10.822100 7.209401 9.418400 L2
Au 5.827300 7.209401 9.418400 L2
Au 4.994800 8.651200 11.772900 L2
Au 9.989599 8.651200 11.772900 L2
Au 2.497400 1.441900 11.772900 L2
Au 7.492200 1.441900 11.772900 L2
Au 4.994800 2.883800 11.772900 L2
Au 9.989600 2.883800 11.772900 L2
Au 2.497400 4.325600 11.772900 L2
Au 7.492199 4.325600 11.772900 L2
Au 4.994800 5.767500 11.772900 L2
Au 9.989600 5.767500 11.772900 L2
Au 7.492200 7.209401 11.772900 L2
Au 12.487000 7.209401 11.772900 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 Au-4TPA-C60-Au-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 0.1
METHOD broyden_mixing
NBUFFER 4
&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 6 6 6
SYMMETRY OFF
EPS_GEO 1.e-3
FULL_GRID ON
&END KPOINTS
&END DFT
&SUBSYS
&CELL
# Lattice constant = 2.920 Angstroms
A 9.9896000000 0.0000000000 0.0000000000
B 4.9948000000 8.6512000000 0.0000000000
C 0.0000000000 0.0000000000 7.0638000000
PERIODIC xyz
&END CELL
&COORD
Au 6.659699 8.651200 62.674404 R2
Au 11.654600 8.651200 62.674404 R2
Au 4.162300 1.441900 62.674404 R2
Au 9.157201 1.441900 62.674404 R2
Au 6.659800 2.883800 62.674404 R2
Au 1.665000 2.883800 62.674404 R2
Au 4.162300 4.325600 62.674404 R2
Au 9.157200 4.325600 62.674404 R2
Au 6.659800 5.767500 62.674404 R2
Au 11.654600 5.767500 62.674404 R2
Au 9.157200 7.209401 62.674404 R2
Au 4.162400 7.209401 62.674404 R2
Au 8.324699 8.651200 65.028999 R2
Au 13.319500 8.651200 65.028999 R2
Au 5.827300 1.441900 65.028999 R2
Au 0.832500 1.441900 65.028999 R2
Au 8.324700 2.883800 65.028999 R2
Au 3.329900 2.883800 65.028999 R2
Au 5.827300 4.325600 65.028999 R2
Au 10.822100 4.325600 65.028999 R2
Au 8.324699 5.767500 65.028999 R2
Au 3.329900 5.767500 65.028999 R2
Au 10.822100 7.209401 65.028999 R2
Au 5.827300 7.209401 65.028999 R2
Au 4.994800 8.651200 67.383400 R2
Au 9.989599 8.651200 67.383606 R2
Au 2.497400 1.441900 67.383606 R2
Au 7.492200 1.441900 67.383606 R2
Au 4.994800 2.883800 67.383606 R2
Au 9.989600 2.883800 67.383606 R2
Au 2.497400 4.325600 67.383606 R2
Au 7.492199 4.325600 67.383606 R2
Au 4.994800 5.767500 67.383606 R2
Au 9.989600 5.767500 67.383606 R2
Au 7.492200 7.209401 67.383606 R2
Au 12.487000 7.209401 67.383606 R2
&END COORD
&KIND Au
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&END SUBSYS
&END FORCE_EVAL
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