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
More information about the CP2K-user
mailing list