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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