[CP2K:2737] MO cubes for a list of states

[Teodoro Laino]

Dear Maricarmen,

such a feature it is still not implemented.
Regards,
Teo

Maricarmen wrote:
> 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
>
>