[Pw_forum] relaxation

[Stefano Baroni]

I have an even simpler question: what do you mean by "relaxing an atom"
Stefano
oh, yes: please let us know your current affiliation ...

On Feb 8, 2009, at 4:20 PM, Eyvaz Isaev wrote:

> Dear Meghdad,
>
> I have a very simple question: are you sure these pseudopotentials  
> taken from CASINO library are suitable for QE?
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel &  
> Alloys, Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping  
> University, Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> --- On Sun, 2/8/09, meghdad saeedian <meghdad_saeedian at yahoo.com>  
> wrote:
>
>> From: meghdad saeedian <meghdad_saeedian at yahoo.com>
>> Subject: [Pw_forum] relaxation
>> To: "PWscf" <pw_forum at pwscf.org>
>> Date: Sunday, February 8, 2009, 5:46 PM
>> Dear all,
>>
>> I am trying to relax Ni atom by using the converted
>> pseudopotential of CASINO format
>> (http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html).
>>
>> But the pressure obtained from it is
>> too far of the desired value. That's according to it:
>>
>>         total   stress
>> (Ry/bohr**3)
>> (kbar)     P=********
>>   -0.59082488   0.00000000   0.00000000
>> -86913.33      0.00      0.00
>>    0.00000000  -0.59082488
>> 0.00000000          0.00 -86913.33      0.00
>>    0.00000000
>> 0.00000000  -0.59082488          0.00      0.00
>> -86913.33
>>
>> Would you please help me and tell me where the problem is?
>> I have also attached the converted pseudopotential file as
>> well as  the input and output files.
>> Thanks in advance.
>>
>> Yours,
>> Saeedian
>>
>>
>>
>>
>>
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>
>
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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