[QE-users] Pressure dependent geometry optimization in QE

[Soumyadeep]

Respected Sir,

    "press" is equal to that pressure at which I want optimized 
structure. But this optimization is not reflected in band structure 
calculation. Both gave same band structure, there must be an 
insulator-metal transition in the system I have studied.

with many thanks and best regards
Soumyadeep

On 18-06-2019 22:26, Paolo Giannozzi wrote:
> On Tue, Jun 18, 2019 at 7:18 AM Soumyadeep <soumyadeep at rrcat.gov.in>
> wrote:
> 
>> Please note, "press" flag in "vc-relax" calculation not worked
>> for me.
> 
>> Relaxed and unrelaxed structure gave same band structure. Hence
>> there is
>> no effect of pressure.
> 
> is the final pressure equal to the value specified in "press"? if so,
> it works
> 
> Paolo
> 
>> with best regards
>> Soumyadeep
>> -------------------------------------------------------------------
>> Soumyadeep Ghosh,
>> Senior Research Fellow,
>> Indus Synchrotrons Utilization Division,
>> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
>> Mob: (+91)9424664553
>> User Lab: 0731244-2580
>> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
>> -------------------------------------------------------------------
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> 
> --
> 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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