charge constrained DFT
Yang Yang
yxy... at case.edu
Tue Sep 25 14:50:03 UTC 2012
Hi, Dear CP2K users,
I'm trying to apply a charge constraint on an system (with ddapc charge).
The program was terminated with output "INPP_ at SET: Variable
$DDAPC_RESTRAINT not defined in file".
I have found several places with "restraint" keywords, and i used the
/dft/s/ddapc charge section. Below is my input, anything missing? All
comments are highly appreciated.
&FORCE_EVAL
METHOD Quickstep
&DFT
CHARGE 0
LSD False
&XC
&XC_FUNCTIONAL pbe
&END XC_FUNCTIONAL
&END xc
&SCF
SCF_GUESS ATOMIC
&END SCF
&QS
$DDAPC_RESTRAINT
ATOMS 2
Target 2
type_of_density full
$END DDAPC_RESTRAINT
&END QS
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
PERIODIC NONE
&END CELL
&COORD
O -2.48815585 0.00000 0.0000
Mg -4.10495278 0.00000 0.0000
&END COORD
&kind O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&end kind
&kind Mg
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q10
&end kind
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT MgO
RUN_TYPE energy
&END GLOBAL
Thanks all
Sincerely
yang
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