[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
> >
> >
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> >
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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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