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<p>Thank you Paolo!</p>
<p><br>
</p>
<p><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;"><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;">William:
Try to avoid using ibrav=0 and instead use the appropriate value (ibrav=5) and specify the lattice parameters. I sent you my input for CoO2 - use it as an inspiration to change your input. There is a useful tool <span>cell2ibrav.x</span> that can help you
to do that. </span></font></span></font></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Sent:</b> Thursday, February 17, 2022 11:18:39 AM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum; antoniopr1994@hotmail.com<br>
<b>Subject:</b> Re: [QE-users] Error during calculation U parameter with hp.x</font>
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<div>It's a known (to me at least) and recurring problem: the code finds a symmetry that sends a crystal axis into another. If the grid has not the same size along the two axis, real-space symmetrization will not work. It may happen when ibrav=0 and crystal
axis are given in input (a recipe for disaster in the presence of symmetry)</div>
<div><br>
</div>
<div>Paolo<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Feb 17, 2022 at 10:44 AM Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br>
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<p>The problem comes from the routine <span>scale_sym_ops</span> in PW/src. You have 12 symmetry operations and the dense FFT dimensions are 50, 50, 90. So for some symmetry operations there is a problem, e.g. for isym=2 the condition:</p>
<p><span>MOD( s(3,1,isym)*nr1, nr3) /= 0</span></p>
<p>is not satisfied because you have nr1=50, nr3=90, and <span>s(3,1,isym)</span>=1, and therefore
<br>
</p>
<p><span>MOD( s(3,1,isym)*nr1, nr3)</span> = <span>MOD(50,90) = 50 /= 0</span></p>
<p>Not sure how it is supposed to function. Maybe Paolo can help to understand since he wrote this routine a couple of years ago.</p>
<p><br>
</p>
<p>My initial guess was to try and optimize (better) the structure before using HP, but after the analysis above I am no longer sure that this can help.<br>
</p>
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<p>Iurii<br>
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<div id="gmail-m_-2013174765010872026divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Antonio Pancho Ramirez <<a href="mailto:antoniopr1994@hotmail.com" target="_blank">antoniopr1994@hotmail.com</a>><br>
<b>Sent:</b> Wednesday, February 16, 2022 5:03:16 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] Error during calculation U parameter with hp.x</font>
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<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Dear Members,</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"> I have been trying to calculate the U parameter for my system (CoO2) using hp.x. However the calculation is stopped and appers the next error.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">=--------------------------------------------=
<div> START SOLVING THE LINEAR SYSTEM</div>
<div> =--------------------------------------------=</div>
<div><br>
</div>
<div> atom # 1 q point # 1 iter # 1</div>
<div><br>
</div>
<div> Pert. # 1: Fermi energy shift (Ry) = 7.2549E-01 -2.2220E-12</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div> Message from routine scale_sym_ops:</div>
<div> found rotation not compatible with FFT grid</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine scale_sym_ops (8):</div>
incompatible FFT grid<br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">I have already checked the example with FeO present in QE summer school and it is works. It means my version of QE works (I am using QE 7.0).</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">I have attached the input files:</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">&CONTROL
<div> calculation = 'scf'</div>
<div> prefix = 'CoO_U'</div>
<div> outdir='tmp',</div>
<div> pseudo_dir = '.',</div>
<div> tprnfor = .true.</div>
<div><br>
</div>
<div> verbosity = 'high'</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ecutrho = 800</div>
<div> ecutwfc = 70</div>
<div> ibrav = 0</div>
<div> nat = 3</div>
<div> ntyp = 2</div>
<div> occupations='smearing', smearing='gauss', degauss=0.015,</div>
<div> nspin=2</div>
<div> starting_magnetization(1) = 0.1</div>
<div> lda_plus_u = .true.,</div>
<div> lda_plus_u_kind = 0,</div>
<div> U_projection_type = 'ortho-atomic',</div>
<div> Hubbard_U(1) = 1.d-8<br>
</div>
<div> vdw_corr='grimme-d3'</div>
<div><br>
</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> diagonalization='david'</div>
<div> mixing_mode = 'local-TF'</div>
<div> mixing_beta = 0.7</div>
<div> conv_thr = 1.0d-10</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div>Co 58.933194 co_pbesol_v1.2.uspp.F.UPF</div>
<div>O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF</div>
<div>CELL_PARAMETERS angstrom</div>
<div> 2.8413505554 0.0000000000 0.0000000000</div>
<div> 1.4206751885 2.4606823642 0.0000000000</div>
<div> 1.4206754552 0.8202267469 4.7143528794</div>
<div>ATOMIC_POSITIONS crystal </div>
<div>Co 0.0000000000 0.0000000000 0.0000000000 </div>
<div>O 0.7396634820 0.7396634820 0.7810095550 </div>
<div>O 0.2603365180 0.2603365180 0.2189904750 </div>
<div>K_POINTS automatic</div>
6 6 6 0 0 0<br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">and the hp file
<br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">&inputhp
<div> prefix = 'CoO_U'</div>
<div> outdir = 'tmp'</div>
<div> nq1 = 1, nq2 = 1, nq3 = 1</div>
/<br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">I would like to kindly request your assistance.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">Best regards,</span>
<div style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">
MSc William Pancho</div>
<div style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">
Deparment of Materials Science <br>
</div>
<div style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">
Bauman State University of Moscow, Russia, 105005</div>
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif">+7 9776217432</span><br>
</span></div>
</div>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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