<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">p.giannozzi@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"><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:1px solid 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>
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<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" class="gmail_signature"><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>