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 <[email protected]>
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
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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: [email protected], [email protected]
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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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_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
