STRESS tensor

Rad rad.... at arl.army.mil
Sat Feb 2 20:40:23 UTC 2008


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


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