MO cubes for a list of states

Maricarmen gris... at cemes.fr
Thu May 27 21:00:53 CEST 2010


Dear all,
I have a (rather big) system consisting of 272 atoms in a periodic
cell, and I need to look at some particular molecular orbitals related
to some particular atoms (those listed in section &PDOS%COMPONENTS
%LIST). When I ask to print the MO cube files using the WRITE_CUBES
keyword in the &MO_CUBES section I get cube files for all the MOs
(quite a lot for my system). Specifying a value for the NHOMO keyword
in the same section will print less than the total number of MO cube
files, but still a lot if I want to obtain the cube file for a state
far from the Fermi level.
Is there a (perhaps obvious) way to print the cube files for only a
discrete list of states?
Just in case, below is a copy of my input file.
Thanks in advance.

Maricarmen


&GLOBAL
  PROJECT     Ag2V4O11_1-1x4x2-600-Exp
  RUN_TYPE    ENERGY
  PRINT_LEVEL MEDIUM
  WALLTIME 84000
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 600
      NGRIDS 6
    &END MGRID
    &QS
      EPS_DEFAULT   1.0E-10
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 1
    &END QS
    &SCF
      SCF_GUESS  ATOMIC
      EPS_SCF 2.0E-7
      MAX_SCF 30
      &OUTER_SCF
         EPS_SCF 2.0E-7
         MAX_SCF 15
      &END
      &OT
        MINIMIZER CG
        PRECONDITIONER FULL_SINGLE_INVERSE
        ENERGY_GAP     0.05
      &END
      &PRINT
         &RESTART
            FILENAME = Ag2V4O11_1-1x4x2-600-Energy.wfn
         &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
     &PRINT
       &E_DENSITY_CUBE
       &END E_DENSITY_CUBE
       &PDOS
         COMPONENTS
         LIST 93 227 85 217 218
       &END PDOS
       &MO_CUBES  SILENT
         WRITE_CUBE  T
         NLUMO              128
         NHOMO             700
       &END MO_CUBES
     &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      A   15.48000000000000       0.000000000000000E+000
0.000000000000000E+000
      B  0.000000000000000E+000   7.160000000000
0.000000000000000E+000
      C  -5.968367623000000       0.000000000000000E+000
7.43861256600000
      MULTIPLE_UNIT_CELL 1 2 2
    &END CELL
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 2 2
      &CENTER_COORDINATES
        CENTER_POINT 9.511632377 7.160000000000 7.43861256600000
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &COORD
 Ag    5.95    -1.79      -0.08
 V     3.3     -1.79       2.65
 V    -0.02    -1.79       2.6
 O    -4.76    -1.79      -3.72
 O     4.82    -1.79      -3.03
 O     7.7     -1.79      -3.18
 O     3.99    -1.79       1.2
 O     1.41    -1.79       1.62
 O    -1.2     -1.79       1.49
 Ag   -5.95    -1.79       0.08
 V    -3.3     -1.79      -2.65
 V     0.02    -1.79      -2.6
 O    -4.82    -1.79       3.03
 O    -7.7     -1.79       3.18
 O    -3.99    -1.79      -1.2
 O    -1.41    -1.79      -1.62
 O     1.2     -1.79      -1.49
 Ag   -1.79     0         -0.08
 V    -4.44     0          2.65
 V    -7.76     0          2.6
 O     2.98     0         -3.72
 O    -2.92     0         -3.03
 O    -0.04     0         -3.18
 O    -3.75     0          1.2
 O    -6.33     0          1.62
 O     6.54     0          1.49
 Ag    1.79     0          0.08
 V     4.44     0         -2.65
 V     7.76     0         -2.6
 O     2.92     0          3.03
 O     0.04     0          3.18
 O     3.75     0         -1.2
 O     6.33     0         -1.62
 O    -6.54     0         -1.49
 Ag    5.95     1.792     -0.08
 V     3.3      1.792      2.65
 V    -0.02     1.792      2.6
 O    -4.76     1.792     -3.72
 O     4.82     1.792     -3.03
 O     7.7      1.792     -3.18
 O     3.99     1.792      1.2
 O     1.41     1.792      1.62
 O    -1.2      1.792      1.49
 Ag   -5.95     1.792      0.08
 V    -3.3      1.792     -2.65
 V     0.02     1.792     -2.6
 O    -4.82     1.792      3.03
 O    -7.7      1.792      3.18
 O    -3.99     1.792     -1.2
 O    -1.41     1.792     -1.62
 O     1.2      1.792     -1.49
 Ag   -1.79     3.5820    -0.08
 V    -4.44     3.5820     2.65
 V    -7.76     3.5820     2.6
 O     2.98     3.5820    -3.72
 O    -2.92     3.5820    -3.03
 O    -0.04     3.5820    -3.18
 O    -3.75     3.5820     1.2
 O    -6.33     3.5820     1.62
 O     6.54     3.5820     1.49
 Ag    1.79     3.5820     0.08
 V     4.44     3.5820    -2.65
 V     7.76     3.5820    -2.6
 O     2.92     3.5820     3.03
 O     0.04     3.5820     3.18
 O     3.75     3.5820    -1.2
 O     6.33     3.5820    -1.62
 O    -6.54     3.5820    -1.49
    &END COORD
    &KIND Ag
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND V
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q13
    &END KIND
  &END SUBSYS
&END FORCE_EVAL



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