MO cubes for a list of states

[Maricarmen]

Ok. I guess I'll have to deal wit my large number of cube files then.
Thanks a lot for your -as always- quick answer Teo.
Best regards,

Maricarmen.


On 27 mayo, 21:04, Teodoro Laino <teodor... at gmail.com> wrote:
> 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