Hello,
I am doing a charged calculation on solid Ne with CHARGE -1.0. However, in
the output the total charge from Hirshfield analysis is 0. And the total
energy is the same as that of neutral system. What's going wrong?
My input
&GLOBAL
PROJECT_NAME neon
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE -1.0
ROKS
&MGRID
CUTOFF 1000
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&SCF
MAX_SCF 20
EPS_SCF 1.0e-6
CHOLESKY INVERSE
SCF_GUESS ATOMIC
&OT
ROTATION
PRECONDITIONER FULL_SINGLE_INVERSE
ENERGY_GAP 0.001
&END OT
&OUTER_SCF
EPS_SCF 1.0e-6
MAX_SCF 50
&END OUTER_SCF
&END SCF
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 8.924 8.924 8.924
ALPHA_BETA_GAMMA [deg] 90 90 90
PERIODIC XYZ
SYMMETRY CUBIC
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME input.xyz
&END TOPOLOGY
&KIND Ne
ELEMENT Ne
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&END SUBSYS
&END FORCE_EVAL
Best,
Xiaoming Wang
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