[CP2K:5738] Rapid decrease in volume during constant pressure calculation

[bharat]

Hello Juerg,
Thank you for your reply. Actually constant volume calculation with coulomb 
cutoff is working good. I kept everything same and only changed in MD 
section where I introduced the BAROSTAT with NOSE-HOOVER thermostat and of 
course MD ensemble is constant pressure.

Is there any other sections which have direct influence in decrease in 
volume? SE part is working for NVT calculation, I believe it should work 
for NPT too. Please correct me if I am wrong.

Thank you.

Bharat

On Tuesday, October 14, 2014 3:13:47 AM UTC-4, jgh wrote:
>
> Hi 
>
> Unfortunately, this is an untested feature (NPT with NDDO). 
> Even simple periodic calculations need a lot of care and 
> consideration when using NDDO methods. This is due to the 
> form of the electronic term in the NDDO method (Coulomb long range 
> and Exchange). 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
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> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: bharat 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 10/13/2014 07:45PM 
> Subject: [CP2K:5738] Rapid decrease in volume during constant pressure 
> calculation 
>
> Hello,  
> I am trying to do semiempirical constant pressure molecular dynamics 
> simulation of water. I started with the correct volume of the water but 
> volume decreases with each MD steps. Any suggestions where I have to pay 
> more attention? I play with different external pressure but nothing works. 
>
> Thank you. 
>
> Bharat   
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