[CP2K:667] Re: STRESS tensor

[Teodoro Laino]

Ciao Carlo, Rad,

The printing of STRESS tensor was not enabled in the GEO_OPT module.
It is now.. just update and recompile..

As Rad said you've to specify the "STRESS_TENSOR" keyword and you've to
switch on the print_key

&MOTION

     &PRINT
         &STRESS
         &END
     &END
&END

Cheers,
Teo

On 2 Feb 2008, at 21:40, Rad wrote:

>
> I just ran a geo_opt calculation using a version of cp2k that I
> compiled on January 24th and included "STRESS TENSOR"
> keyword under force evaulation section. The output didn't have any
> stress tenor printed. Here is my input:
>
>  &GLOBAL
>    BLACS_GRID  SQUARE
>    PROGRAM_NAME  CP2K
>    PROJECT_NAME CD-NVE
> #   TRACE T
>    RUN_TYPE GEO_OPT
>    PREFERRED_FFT_LIBRARY  FFTW
>  &END GLOBAL
>  &MOTION
>    &GEO_OPT
>      OPTIMIZER            CG
>      MAX_ITER             200
>    &END GEO_OPT
>  &END MOTION
> &FORCE_EVAL
>   STRESS_TENSOR ANALYTICAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     &MGRID
>       NGRIDS 9
>       CUTOFF 350
>     &END MGRID
>     &QS
>        MAP_CONSISTENT T
>     &END QS
>
> Teo - what am I missing in my input?
>
> Thanks
> Rad
>
>
> On Feb 2, 8:02 am, "carlo antonio pignedoli" <c.pig... at gmail.com>
> wrote:
>> Dear all,
>> is there a way to have the stress tensor in
>> a GEO_OPT run for a bulk
>> calculation whithin QS DFT?
>>
>> Ciao
>>
>> Carlo
>
> On Feb 2, 8:02 am, "carlo antonio pignedoli" <c.pig... at gmail.com>
> wrote:
>> Dear all,
>> is there a way to have the stress tensor in
>> a GEO_OPT run for a bulk
>> calculation whithin QS DFT?
>>
>> Ciao
>>
>> Carlo
> >