<div dir="ltr"><div>Thanks for the reply .</div><div><br></div><div>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. <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 2, 2020 at 9:08 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">> I make a supercell of dim 2 1 1 . But in the unit cell , I define a <br>
> space group R-3c (167) rhombohedral structure , but after making the <br>
> supercell its space group changed to C2 (5) .<br>
<br>
This is not just a supercell, atoms are moved to phonons via force <br>
constants. Symmetry is reduced.<br>
<br>
> so it can be possible or either error .<br>
> I don't know about phonopy , that's why I have a doubt.<br>
> also after running the above command. There are too many <a href="http://supercell001.in" rel="noreferrer" target="_blank">supercell001.in</a> <br>
> <<a href="http://supercell001.in" rel="noreferrer" target="_blank">http://supercell001.in</a>> upto <a href="http://supercell072.in" rel="noreferrer" target="_blank">supercell072.in</a> <<a href="http://supercell072.in" rel="noreferrer" target="_blank">http://supercell072.in</a>>.<br>
> which one is correct. for further scf, nscf, relax calculation in QE.<br>
<br>
All of them. I.e. phonopy needs 72 calculations of forces in order to <br>
compute all the force constants. Btw a 2x1x1 supercell is very likely <br>
going to be too small for whatever you want to compute.<br>
<br>
cheers<br>
<br>
> <br>
> <br>
> pl. Suggest me.<br>
> <br>
> On Thu, Jul 2, 2020 at 3:16 PM Neelam Swarnkar <br>
> <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a> <mailto:<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>>> wrote:<br>
> <br>
> Thanks for reply<br>
> <br>
> <br>
> On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas<br>
> <<a href="mailto:Saibabu.Madas@eli-alps.hu" target="_blank">Saibabu.Madas@eli-alps.hu</a> <mailto:<a href="mailto:Saibabu.Madas@eli-alps.hu" target="_blank">Saibabu.Madas@eli-alps.hu</a>>> wrote:<br>
> <br>
> Dear Neelam Swarnkar,<br>
> <br>
> <br>
> I believe the space between "dim" and " =" in the phonopy<br>
> command is causing the error. Please try the following command:<br>
> <br>
> "phonopy --qe -d --dim="2 1 1" -c <a href="http://filename.in" rel="noreferrer" target="_blank">filename.in</a> <<a href="http://filename.in" rel="noreferrer" target="_blank">http://filename.in</a>>"<br>
> <br>
> <br>
> Best regards,<br>
> <br>
> *Madas Saibabu*<br>
> <br>
> Early Stage Researcher<br>
> <br>
> <br>
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> <mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>> on behalf of<br>
> Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a><br>
> <mailto:<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>>><br>
> *Sent:* Thursday, July 2, 2020 7:00<br>
> *To:* Quantum ESPRESSO users Forum<br>
> *Subject:* [QE-users] supercell<br>
> Dear expert and all<br>
> <br>
> I am making a supercell of dim 2 1 1, i already installed <br>
> phonopy-2.6.0 version , but it is showing me an error.<br>
> <br>
> this is my input file<br>
> <br>
> <br>
> &control<br>
> calculation = 'scf',<br>
> prefix = '2d_exc1',<br>
> outdir = './tmp/'<br>
> pseudo_dir = './'<br>
> <br>
> <br>
> /<br>
> &system<br>
> ibrav = 0,<br>
> celldm(1)= 23.1132402,<br>
> celldm(3)= 1.016106614,<br>
> nat = 12,<br>
> ntyp = 2,<br>
> ecutwfc = 27,<br>
> ecutrho = 136<br>
> <br>
> /<br>
> &electrons<br>
> mixing_beta = 0.6<br>
> /<br>
> <br>
> ATOMIC_SPECIES<br>
> Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
> Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> <br>
> <br>
> ATOMIC_POSITIONS crystal<br>
> Zn 1.000000 0.866025 1.016107<br>
> Zn 1.016107 1.000000 0.866025<br>
> Zn 0.866025 1.016107 1.000000<br>
> Zn -0.366025 -0.500000 -0.516107<br>
> Zn -0.516107 -0.366025 -0.500000<br>
> Zn -0.500000 -0.516107 -0.366025<br>
> Sb -1.000000 -0.866025 -1.016107<br>
> Sb -1.016107 -1.000000 -0.866025<br>
> Sb -0.866025 -1.016107 -1.000000<br>
> Sb 0.366025 0.500000 0.516107<br>
> Sb 0.516107 0.366025 0.500000<br>
> Sb 0.500000 0.516107 0.366025<br>
> <br>
> <br>
> K_POINTS (automatic)<br>
> <br>
> 4 4 4 0 0 0<br>
> <br>
> <br>
> CELL_PARAMETERS angstrom<br>
> <br>
> 12.2309951090 0.0000000000 0.0000000000<br>
> -6.1154975550 10.5923524780 0.0000000000<br>
> 0.0000000000 0.0000000000 12.4279950260<br>
> <br>
> I don't know what's wrong in my input file.<br>
> <br>
> <br>
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