[QE-users] supercell

Neelam Swarnkar neelamswarnkar35 at gmail.com
Fri Jul 3 10:30:42 CEST 2020


Thanks for the reply .

Can anyone share a user guide or tutorial of phonopy . which has working
techniques of phonopy, how to define the structure, and how to obtain
required parameters.

On Thu, Jul 2, 2020 at 9:08 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> > 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
> >
> >         Attosecond and Strong Field Science division
> >
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> >
> >         E-mail: Saibabu.Madas at eli-alps.hu
> >         <mailto:Saibabu.Madas at eli-alps.hu>
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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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