[CP2K:485] Re: PV_AVA and PV_NUM and stress tensor for FIST

Teodoro Laino teodor... at gmail.com
Mon Dec 17 14:28:20 CET 2007


Rad,

the change is already there..
Yo have the STRESS TENSOR in non-MD calculations (or even in MD  
calculations) just remember to specify the
keywords STRESS_TENSOR in the FORCE_EVAL section. Check my last e- 
mails or the input reference online
for the possible values of this keyword:

http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL.html#STRESS_TENSOR

Cheers
Teo

On 17 Dec 2007, at 14:24, Rad wrote:

> Oh yes, I do require stress tensor in non-md calculations. Presently I
> am doing an MD to calculate the tensor. Please keep us posted when the
> change happens.

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