[CP2K-user] NEGF calculation

Dmitry Ryndyk dary... at googlemail.com
Thu Nov 26 12:18:57 UTC 2020


Hi,

coordinates 9.438804   16.348399    8.899098 are in Bohr, it means in 
Angstrom
Au      4.994800    8.651200    4.709200 L3

lim... at outlook.com schrieb am Donnerstag, 26. November 2020 um 03:25:18 
UTC+1:

> 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 <(989)%20600-0000>        0.0000000000      
>  0.0000000000
>          B 4.9948000000        8.6512000000 <(651)%20200-0000>      
>  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 <(989)%20600-0000>        0.0000000000      
>  0.0000000000
>          B 4.9948000000        8.6512000000 <(651)%20200-0000>      
>  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 <(989)%20600-0000>        0.0000000000      
>  0.0000000000
>          B 4.9948000000        8.6512000000 <(651)%20200-0000>      
>  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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