STRESS tensor

Rad rad.... at arl.army.mil
Mon Feb 4 14:47:12 CET 2008


Teo,

It is still not printing the pressure/stress tensor. I pulled out a
copy of cp2k from the cvs respository (not the nightly build) and
compiled it for the run. When will the nightly build with the updated
version be available?
Is there a way I can quickly look at the code (for specifice code
changes) to make sure that I am working with the correct version that
prints the tensor in an optimization run?

Thanks
Rad

On Feb 2, 3:48 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> 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- Hide quoted text -
>
> - Show quoted text -


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