Re: [Phonopy-users] Harmonic force constants calculation with QE interface

[Atsushi T. <atz...@gm...>]

For the question 2, --pwscf and --qe are the same, bug --pwscf is deprecated.

Togo

On Fri, Jan 17, 2020 at 1:44 AM Seyed Vahid Hosseini
<vah...@gm...> wrote:
>
> Hello Dear Armin
>
> For the question 1:
> In the Force-set file, the displacements and forces on each atom is written in this file which are calculated by quantum espresso.
> If you want to observe the force constants elements you should put
> WRITEDM = .TRUE.
> FORCE_CONSTANTS = WRITE
> in your band.conf file.
> After running the command, the force constants are written into FORCE_CONSTANTS txt file.
>
> Good luck
> Vahid
>
> On Thu, Jan 16, 2020 at 7:57 PM Armin Taheri <arm...@gm...> wrote:
>>
>> Hello,
>>
>> I am a new user of phonopy. I am trying to find the force constant matrix for a system using phonopy and my interface is quantum espresso. I will then use that force constant matrix for other packages such as ShengBTE or Hiphive. I have 2 questions about phonon calculations and harmonic force constants:
>>
>> 1- Based on the instruction explained here for NaCl, I think I can only get "FORCE_SETS" using QE as the interface. I was wondering what is the difference between  FORCE_SETS  and FORCE_CONSTANTS, and how can I obtain FORCE_CONSTANTS using phonopy and QE interface.
>>
>> 2- What is the difference between " --pwscf " tag and "--qe"  tag when dealing with phonon calculation with quantum espresso interface. I noticed that in the phonopy examples, --pwscf is used for Si while --qe is used for NaCl.
>>
>>
>>
>> Thanks,
>>
>> Armin
>>
>>
>>
>>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...