[CP2K:8777] NPT and non-local vdw functional

Wei Lai wei.w... at gmail.com
Tue Mar 7 22:14:36 CET 2017


Dear Juerg and SL,

Our high performance computation center just underwent maintenance today 
and it seemed the problem went away.  I don't know why but thanks for your 
help and suggestion.

BTW, I think setting SYMMETRY just adds a constraint and I can use both 
NPT_F and setting SYMMETRY to something other than "NONE".

Wei

On Tuesday, March 7, 2017 at 5:00:07 AM UTC-5, S Ling wrote:
>
> Hi
>
> Yes, NPT_F works with non-local van der Waals functionals. You didn't 
> provide your input, but I suspect you set SYMMETRY to something other than 
> NONE in the &CELL subsection, which is not allowed in NPT_F simulations.
>
> SL
>
> On 7 Mar 2017 04:51, "Wei Lai" <wei.... at gmail.com <javascript:>> wrote:
>
>> Dear cp2k users and developers,
>>
>> I am wondering if non-local vdw functionals (e.g. optB88, rvv10) are 
>> compatible with NPT_F ensemble.  I tried both of these functionals and got 
>> stuck on the second timestep, without giving any warning/error message.  
>> When I switched to NVT ensemble, everything worked just fine.
>>
>> Regards, Wei
>>
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