Re: charge constrained DFT‏

[Matt W]

Hi,

It is a typo in your input - you need  to change $DDAPC_RESTRAINT to 
&DDAPC_RESTRAINT.

With the dollar sign CP2K thinks $DDAPC_RESTRAINT is a variable that you 
haven't assigned.

Matt

On Tuesday, September 25, 2012 3:50:04 PM UTC+1, Yang wrote:
>
> 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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