[Pw_forum] Why QE can not calculate Elastic Constatnts?
quantum.pwscf at gmail.com
Fri Jan 8 16:45:21 CET 2016
Thanks to all
On 1/8/16, Bramha Pandey <pandey.bramha at gmail.com> wrote:
> Dear Mojtaba Mirseraji
> You may consider the advice given by Prof. Stefano.
> other tool is thermo_pw, which may solve your purpose.
> Dr. Bramha P Pandey
> Asstt. Prof. ECE Deptt.
> GLA University, Mathura (U.P)
> On Thu, Jan 7, 2016 at 9:04 PM, Bahadır salmankurt <bsalmankurt at gmail.com>
>> Dear Mojtaba Mirseraji
>> ev.x code can calculate Bulk modulus and its deriviate. On the other
>> ElasTic code ,which can work together QE, calculates elastic constants
>> which is related to shear modulus, B/G ratio , etc... other ways to
>> elastic constants is also available, as mentioned above...
>> 2016-01-07 17:20 GMT+02:00 Mojtaba Mirseraji <quantum.pwscf at gmail.com>:
>>> Dear Users
>>> This is a serious question for me that why QE can not calculate
>>> Elastic constants, Bulk modulues, Shear modulus and all quantities
>>> related to Murrnaghan Formula?
>>> Because I know that other Codes such as Wien2k can calculate them
>>> Have you used a simple code to calculate them?
>>> Mojtaba Mirseraji
>>> Ph.D. Candidate
>>> Computational Condensed Matter Physics
>>> Arak Univ.
>>> Arak, IRAN
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>> Bahadır SALMANKURT
>> PhD student
>> Sakarya University, TURKEY
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
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