<div dir="ltr">Dear Paolo<div><br></div><div>Thank you very much for your feedback.</div><div><br></div><div>Is there any tool that I can use to convert the unit cell vectors and atomic positions in a format so that q-e recognize the correct symmetry and generates the appropriate input for q-e?</div><div><br></div><div>Best regards,</div><div>Carlos Reis.</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 22, 2021 at 8:50 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Well, no, it's the same problem that was reported some time ago. Your lattice has a higher symmetry (tetragonal I) than triclinic (ibrav=14):<br></div><div> ibrav = 7, celldm(1) = 16.22739617, celldm(3) = 0.6324556</div><div>corresponding to crystal axes (alat units)<br> a(1) = ( 0.500000 -0.500000 0.316228 )<br> a(2) = ( 0.500000 0.500000 0.316228 )<br> a(3) = ( -0.500000 -0.500000 0.316228 )</div><div>with atomic positions (no warranty):<br></div><div>ATOMIC_POSITIONS {alat}<br> Si 0.0000000 0.0000000 0.0000000<br> Si 0.4000000 0.8000000 0.0000000<br> Si 0.6000000 0.2000000 0.0000000<br> Si 0.2000000 0.4000000 0.0000000<br> Si 1.0000000 0.5000000 0.1581139<br> Si 0.6000000 0.7000000 0.1581139<br> Si 0.4000000 0.3000000 0.1581139<br> Si 0.2000000 -0.1000000 0.1581139<br> C 0.8000000 0.6000000 0.0000000<br> C 0.8000000 0.1000000 0.1581139</div><div><br></div><div>The symmetry searching algorithm detects one symmetry, in addition to the identity, and this is compatible with the FFT grid computed for the tetragonal I lattice (48 48 48: the three lattice vectors have the same length), but not for the triclinic lattice (60 60 48: two vectors have the same length, different from the third).<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 22, 2021 at 9:35 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Very strange. I have opened an item in the "Issues" section:</div><div> <a href="https://gitlab.com/QEF/q-e/-/issues/301" target="_blank">https://gitlab.com/QEF/q-e/-/issues/301</a></div><div>Paolo</div><div><br></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 16, 2021 at 7:26 PM Carlos Reis <<a href="mailto:carlos.loia.reis@gmail.com" target="_blank">carlos.loia.reis@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font face="monospace">Hello<br><br>I use this file to perform a scf calculation<br><br>&CONTROL<br> calculation = 'scf',<br> pseudo_dir = '.',<br> wf_collect = .true.,<br>/<br>&SYSTEM<br> ibrav = 14,<br> celldm(1) = 16.22739617<br> celldm(2) = 1.00000000<br> celldm(3) = 0.77459667<br> celldm(4) = 0.64549723<br> celldm(5) = 0.64549723<br> nat = 10 ,<br> ntyp = 2 ,<br> nbnd = 28 ,<br> ecutwfc = 30.000 ,<br>/<br>&ELECTRONS<br> diagonalization = 'david',<br>/<br>ATOMIC_SPECIES<br>Si 28.085500 Si.UPF<br>C 12.011000 C.UPF<br>ATOMIC_POSITIONS {crystal}<br> Si -0.00000000 -0.00000000 0.00000000<br> Si 0.40000000 0.80000000 0.00000000<br> Si 0.60000000 0.20000000 0.00000000<br> Si 0.20000000 0.40000000 0.00000000<br> Si 0.75000000 0.25000000 0.50000000<br> Si 0.35000000 0.45000000 0.50000000<br> Si 0.15000000 0.05000000 0.50000000<br> Si -0.05000000 -0.35000000 0.50000000<br> C 0.80000000 0.60000000 0.00000000<br> C 0.55000000 -0.15000000 0.50000000<br>K_POINTS {automatic}<br> 4 4 4 1 1 1<br></font><div><font face="monospace"><br></font></div><div><font face="monospace">and then I run ph.x with this input file:</font></div><div><font face="monospace"><br></font></div><div><div><font face="monospace">--</font></div><div><font face="monospace">&inputph</font></div><div><font face="monospace"> prefix = 'pwscf',</font></div><div><font face="monospace"> epsil = .false.,</font></div><div><font face="monospace"> fildyn = 'pwscf.dyn',</font></div><div><font face="monospace"> ldisp = .true.</font></div><div><font face="monospace"> fildvscf = 'dvscf'</font></div><div><font face="monospace"> nq1=1,<br></font></div><div><font face="monospace"> nq2=1,</font></div><div><font face="monospace"> nq3=1,</font></div><div><font face="monospace"> /<br></font></div></div><div><font face="monospace"><br></font></div><div><div><font face="monospace"> Program PHONON v.6.7MaX starts on 16Mar2021 at 17:18:57</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> This program is part of the open-source Quantum ESPRESSO suite</font></div><div><font face="monospace"> for quantum simulation of materials; please cite</font></div><div><font face="monospace"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div><div><font face="monospace"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</font></div><div><font face="monospace"> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",</font></div><div><font face="monospace"> in publications or presentations arising from this work. More details at</font></div><div><font face="monospace"> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> Parallel version (MPI), running on 16 processors</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> MPI processes distributed on 1 nodes</font></div><div><font face="monospace"> K-points division: npool = 16</font></div><div><font face="monospace"> Waiting for input...</font></div><div><font face="monospace"> Reading input from standard input</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> Reading xml data from directory:</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> ./pwscf.save/</font></div><div><font face="monospace"> file C.UPF: wavefunction(s) 3d renormalized</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> IMPORTANT: XC functional enforced from input :</font></div><div><font face="monospace"> Exchange-correlation= PZ</font></div><div><font face="monospace"> ( 1 1 0 0 0 0 0)</font></div><div><font face="monospace"> Any further DFT definition will be discarded</font></div><div><font face="monospace"> Please, verify this is what you really want</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> G-vector sticks info</font></div><div><font face="monospace"> --------------------</font></div><div><font face="monospace"> sticks: dense smooth PW G-vecs: dense smooth PW</font></div><div><font face="monospace"> Sum 2521 2521 821 30009 30009 5631</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> Reading collected, re-writing distributed wavefunctions</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> Dynamical matrices for ( 1, 1, 1) uniform grid of q-points</font></div><div><font face="monospace"> ( 1 q-points):</font></div><div><font face="monospace"> N xq(1) xq(2) xq(3)</font></div><div><font face="monospace"> 1 0.000000000 0.000000000 0.000000000</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> Saving dvscf to file. Distribute only q points, not irreducible represetations.</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> Calculation of q = 0.0000000 0.0000000 0.0000000</font></div><div><font face="monospace"> warning: symmetry operation # 2 not compatible with FFT grid.</font></div><div><font face="monospace"> 1 0 0</font></div><div><font face="monospace"> 0 1 0</font></div><div><font face="monospace"> 1 1 -1</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div><font face="monospace"> Error in routine phq_setup (1):</font></div><div><font face="monospace"> FFT grid incompatible with symmetry</font></div><div><font face="monospace"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div></div><div><font face="monospace"><br></font></div><div><font face="monospace"><br></font></div><div><font face="monospace">Is there any way to easily fix this? should I have to manually specify nr1, nr2, nr3?</font></div><div><font face="monospace"><br></font></div><div><font face="monospace">Any help is appreciated.</font></div><div><font face="monospace"><br></font></div><div><font face="monospace">Best regards,</font></div><div><font face="monospace">Carlos Reis.</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"><br></font></div><div><font face="monospace"><br></font></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><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><br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><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><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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