Re: charge constrained DFT‏

[Yang]

Thanks a lot, Matt. I didn't notice the typo. It works now.

Yang

On Tuesday, September 25, 2012 5:36:57 PM UTC-5, Matt W wrote:
>
> 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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