print MO coefficients
Fatemeh
fateme.... at gmail.com
Wed Oct 12 14:58:00 UTC 2011
Dear all,
Could somebody please guide me how to print out the molecular orbital
coefficients after the convergence?
I have tried different options like the following but I could not get
the MO coefficients matrix.
&PRINT
&MO
EIGENVALUES TRUE
MO_INDEX_RANGE 0 0
&EACH
JUST_ENERGY 1
&END EACH
&END MO
&END PRINT
here is the input:
&FORCE_EVAL
&PROPERTIES
&FIT_CHARGE
TYPE_OF_DENSITY FULL
&END FIT_CHARGE
&END PROPERTIES
&DFT
CHARGE 0
LSD
&MGRID
CUTOFF 150
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&POISSON
PERIODIC NONE
POISSON_SOLVER WAVELET
&END POISSON
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-8
MAX_SCF 100
! &OT
! MINIMIZER CG
! PRECONDITIONER NONE
! &END OT
&OUTER_SCF
OPTIMIZER DIIS
EPS_SCF 1.0E-4
MAX_SCF 100
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MO
EIGENVALUES TRUE
MO_INDEX_RANGE 0 0
&EACH
JUST_ENERGY 1
&END EACH
&END MO
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 30.0 30.0 30.0
PERIODIC NONE
&END CELL
&COORD
C 15.000 15.000 15.000
&END COORD
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT FAR
RUN_TYPE ENERGY
&END GLOBAL
Thanks.
More information about the CP2K-user
mailing list