<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">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">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>