<div dir="ltr">This error info. has already told you how to fix this problem:<div>ibrav=0: must read cell parameters<br></div><div>So you must use CELL PARAMETERS in the input file. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com">neelamswarnkar35@gmail.com</a>> 于2020年7月4日周六 下午9:33写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Thanks for reply Yue-Wen</div><div><br></div><div>I used the supercell 001 file to further calculation of SCF. in QE-6.3 <br></div><div><br></div><div>But it has an error .</div><div><br></div><div>input file <br></div><div>&control<br> calculation = 'scf',<br> prefix = '2d_exc1',<br> outdir = './tmp/'<br> pseudo_dir = './'<br> verbosity = 'high' <br><br> /<br> &system<br> ibrav = 0,<br> celldm(1)= 23.1132402, <br> celldm(3)= 1.016106614,<br> nat = 24, <br> ntyp = 2,<br> occupations='smearing', degauss=0.02,<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>ATOMIC_POSITIONS crystal<br> Zn 0.5004326526196012 0.8660250000000002 0.0161070000000001<br> Zn 0.0000000000000000 0.8660250000000002 0.0161070000000001<br> Zn 0.5080535000000000 0.0000000000000000 0.8660249999999999<br> Zn 0.0080534999999999 0.0000000000000000 0.8660249999999999<br> Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000<br> Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000<br> Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000<br> Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000<br> Zn 0.7419465000000001 0.6339750000000000 0.4999999999999999<br> Zn 0.2419465000000000 0.6339750000000000 0.4999999999999999<br> Zn 0.7500000000000000 0.4838930000000000 0.6339749999999998<br> Zn 0.2500000000000000 0.4838930000000000 0.6339749999999998<br> Sb 0.5000000000000000 0.1339750000000000 0.9838929999999998<br> Sb 0.0000000000000000 0.1339750000000000 0.9838929999999998<br> Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000<br> Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000<br> Sb 0.5669875000000000 0.9838930000000000 0.0000000000000000<br> Sb 0.0669875000000000 0.9838930000000000 0.0000000000000000<br> Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000<br> Sb 0.6830124999999999 0.5000000000000000 0.5161070000000000<br> Sb 0.2580535000000000 0.3660250000000000 0.4999999999999999<br> Sb 0.7580534999999998 0.3660250000000000 0.4999999999999999<br> Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000<br> Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000<br><br><br>K_POINTS (automatic)<br> 4 4 4 0 0 0<br><br></div><div><br></div><div>output file.</div><div>Program PWSCF v.6.3 starts on 4Jul2020 at 17:54:48 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 1 processors<br><br> MPI processes distributed on 1 nodes<br> Waiting for input...<br> Reading input from standard input<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cell_base_init (1):<br> ibrav=0: must read cell parameters<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</div><div><br></div><div>error in ibrav=0 , how to run scf calculation in QE.</div><div><br></div><div>regards</div><div>Neelam Swarnkar</div><div>Phd scholar</div><div>RGPV Bhopal.</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jul 4, 2020 at 1:06 PM Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@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"><div dir="ltr">You can refer to Phonopy's webpage directly in which Dr. Togo has already shown several examples using Phonopy+QE.<br><div>You were using the "finite displacement method" of supercells to get the force constants, thus the supercell structures used for force calculations were defined with "finite displacements", that was why you saw the reduction of symmetry.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>> 于2020年7月3日周五 下午5:31写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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" target="_blank">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>
> *ELI-HU Non-Profit Ltd.*<br>
> <br>
> Computational and Applied Materials Science Group<br>
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> ------------------------------------------------------------------------<br>
> *From:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a><br>
> <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>
> ------------------------------------------------------------------------<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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