[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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