[QE-users] supercell

Thu Jul 2 16:56:26 CEST 2020

I make a supercell of dim 2 1 1 . But in the unit cell , I define a space
group R-3c (167) rhombohedral structure , but after making the supercell
its space group changed to C2 (5) .
so it can be possible or either error .
I don't know about phonopy , that's why I have a doubt.
also after running the above command. There are too many supercell001.in
upto supercell072.in.
which one is correct. for further scf, nscf, relax calculation in QE.

pl. Suggest me.

On Thu, Jul 2, 2020 at 3:16 PM Neelam Swarnkar <neelamswarnkar35 at gmail.com>
wrote:

> Thanks for reply
>
>
> On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas <Saibabu.Madas at eli-alps.hu>
> wrote:
>
>> Dear Neelam Swarnkar,
>>
>>
>> I believe the space between "dim" and " =" in the phonopy command is
>> causing the error. Please try the following command:
>>
>> "phonopy --qe -d --dim="2 1 1" -c filename.in"
>>
>>
>> Best regards,
>>
>> *Madas Saibabu*
>>
>> Early Stage Researcher
>>
>>
>> *ELI-HU Non-Profit Ltd.*
>>
>> Computational and Applied Materials Science Group
>>
>> Attosecond and Strong Field Science division
>>
>> HQ: H-6728 Szeged, Wolfgang Sandner utca 3.
>> E-mail: Saibabu.Madas at eli-alps.hu
>>
>> Website: www.eli-alps.hu
>> ------------------------------
>> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
>> Neelam Swarnkar <neelamswarnkar35 at gmail.com>
>> *Sent:* Thursday, July 2, 2020 7:00
>> *To:* Quantum ESPRESSO users Forum
>> *Subject:* [QE-users] supercell
>>
>> Dear expert and all
>>
>> I am making a supercell of dim 2 1 1, i already installed  phonopy-2.6.0
>> version , but it is showing me an error.
>>
>> this is my input file
>>
>>
>> &control
>>     calculation = 'scf',
>>     prefix = '2d_exc1',
>>     outdir = './tmp/'
>>     pseudo_dir = './'
>>
>>
>>  /
>>  &system
>>     ibrav =  0,
>>     celldm(1)= 23.1132402,
>>     celldm(3)= 1.016106614,
>>     nat =  12,
>>     ntyp = 2,
>>     ecutwfc = 27,
>>     ecutrho = 136
>>
>>  /
>>  &electrons
>>     mixing_beta = 0.6
>>  /
>>
>>  ATOMIC_SPECIES
>>  Zn 60.00  Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
>>  Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
>>
>>
>>  ATOMIC_POSITIONS crystal
>>  Zn  1.000000   0.866025    1.016107
>>  Zn  1.016107   1.000000    0.866025
>>  Zn  0.866025   1.016107    1.000000
>>  Zn -0.366025  -0.500000   -0.516107
>>  Zn -0.516107  -0.366025   -0.500000
>>  Zn -0.500000  -0.516107   -0.366025
>>  Sb -1.000000  -0.866025   -1.016107
>>  Sb -1.016107  -1.000000   -0.866025
>>  Sb -0.866025  -1.016107   -1.000000
>>  Sb  0.366025   0.500000    0.516107
>>  Sb  0.516107   0.366025    0.500000
>>  Sb  0.500000   0.516107    0.366025
>>
>>
>>   K_POINTS (automatic)
>>
>>    4 4 4 0 0 0
>>
>>
>>  CELL_PARAMETERS angstrom
>>
>> 12.2309951090    0.0000000000   0.0000000000
>>         -6.1154975550   10.5923524780   0.0000000000
>>   0.0000000000    0.0000000000  12.4279950260
>>
>> I don't know what's wrong in my input file.
>>
>>
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