MO cubes for a list of states
Maricarmen
gris... at cemes.fr
Thu May 27 19:00:53 UTC 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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