[QE-users] supercell
Lorenzo Paulatto
paulatz at gmail.com
Thu Jul 2 17:37:41 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) .
This is not just a supercell, atoms are moved to phonons via force
constants. Symmetry is reduced.
> 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
> <http://supercell001.in> upto supercell072.in <http://supercell072.in>.
> which one is correct. for further scf, nscf, relax calculation in QE.
All of them. I.e. phonopy needs 72 calculations of forces in order to
compute all the force constants. Btw a 2x1x1 supercell is very likely
going to be too small for whatever you want to compute.
cheers
>
>
> pl. Suggest me.
>
> On Thu, Jul 2, 2020 at 3:16 PM Neelam Swarnkar
> <neelamswarnkar35 at gmail.com <mailto:neelamswarnkar35 at gmail.com>> wrote:
>
> Thanks for reply
>
>
> On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas
> <Saibabu.Madas at eli-alps.hu <mailto: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 <http://filename.in>"
>
>
> Best regards,
>
> *Madas Saibabu*
>
> Early Stage Researcher
>
>
> *ELI-HU Non-Profit Ltd.*
>
> Computational and Applied Materials Science Group
>
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> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org
> <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of
> Neelam Swarnkar <neelamswarnkar35 at gmail.com
> <mailto: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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Lorenzo Paulatto - Paris
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