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
<[email protected] <mailto:[email protected]>> wrote:
Thanks for reply
On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas
<[email protected] <mailto:[email protected]>> 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
HQ: H-6728 Szeged, Wolfgang Sandner utca 3.
E-mail: [email protected]
<mailto:[email protected]>
Website: www.eli-alps.hu <http://www.eli-alps.hu>
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*From:* users <[email protected]
<mailto:[email protected]>> on behalf of
Neelam Swarnkar <[email protected]
<mailto:[email protected]>>
*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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