<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear <span name="Offermans Willem" class="gmail-gD">Willem</span> </div><div dir="ltr"><br></div><div>I will describe the procedure I used : </div><div dir="ltr"><br></div><div>I use this input file for pw.x (<a href="http://scf.in">scf.in</a>):</div><div dir="ltr"><br></div><div dir="ltr"><div dir="ltr">&CONTROL</div><div dir="ltr">  calculation = 'scf',</div><div dir="ltr">   pseudo_dir = '.',</div><div dir="ltr">        title = '   1  -1   2     2  -2  -1     2  -1   0    fcc SL' ,</div><div dir="ltr">   wf_collect = .true.,</div><div dir="ltr">/</div><div dir="ltr">&SYSTEM</div><div dir="ltr">  ibrav     = 0,</div><div dir="ltr">  celldm(1) =        10.2631064800 ,</div><div dir="ltr">        nat =    10 ,</div><div dir="ltr">       ntyp =     2 ,</div><div dir="ltr">       nbnd =    28 ,</div><div dir="ltr">    ecutwfc =         30.000 ,</div><div dir="ltr">/</div><div dir="ltr">&ELECTRONS</div><div dir="ltr">  diagonalization = 'david',</div><div dir="ltr">/</div><div dir="ltr">&IONS</div><div dir="ltr">/</div><div dir="ltr">&CELL</div><div dir="ltr">/</div><div dir="ltr">CELL_PARAMETERS {alat}</div><div dir="ltr">         0.00000000         1.58113883         0.00000000</div><div dir="ltr">        -1.58113883         0.00000000         0.00000000</div><div dir="ltr">        -0.79056942         0.79056942         0.50000000</div><div dir="ltr">ATOMIC_SPECIES</div><div dir="ltr">Si        28.085500                   Si.UPF</div><div dir="ltr">C         12.011000                    C.UPF</div><div dir="ltr">ATOMIC_POSITIONS {crystal}</div><div dir="ltr">   Si          -0.00000000     -0.00000000      0.00000000</div><div dir="ltr">   Si           0.40000000      0.80000000      0.00000000</div><div dir="ltr">   Si           0.60000000      0.20000000      0.00000000</div><div dir="ltr">   Si           0.20000000      0.40000000      0.00000000</div><div dir="ltr">   Si           0.75000000      0.25000000      0.50000000</div><div dir="ltr">   Si           0.35000000      0.45000000      0.50000000</div><div dir="ltr">   Si           0.15000000      0.05000000      0.50000000</div><div dir="ltr">   Si          -0.05000000     -0.35000000      0.50000000</div><div dir="ltr">   C            0.80000000      0.60000000      0.00000000</div><div dir="ltr">   C            0.55000000     -0.15000000      0.50000000</div><div dir="ltr">K_POINTS {automatic}</div><div dir="ltr">       4       4       4       1       1       1</div></div></div></div><br><div class="gmail_quote"><div class="gmail_attr">then I have a file named "thermo_control" with the following:</div><div class="gmail_attr"><br></div><div class="gmail_attr"><div class="gmail_attr">&INPUT_THERMO</div><div class="gmail_attr"> find_ibrav=.TRUE.</div><div class="gmail_attr">  what='scf',</div><div class="gmail_attr"> /</div><div class="gmail_attr"><br></div><div class="gmail_attr">I ran thermo_pw with the file for pw.x</div><div class="gmail_attr"><br></div><div class="gmail_attr">thermo_pw < <a href="http://scf.in">scf.in</a></div><div class="gmail_attr"><br></div><div class="gmail_attr">the output is:</div><div class="gmail_attr"><br></div><div class="gmail_attr"><div class="gmail_attr">     Program THERMO_PW v.6.7MaX starts on 24Mar2021 at 10:38:42</div><div class="gmail_attr"><br></div><div class="gmail_attr">     This program is part of the open-source Quantum ESPRESSO suite</div><div class="gmail_attr">     for quantum simulation of materials; please cite</div><div class="gmail_attr">         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div class="gmail_attr">         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div><div class="gmail_attr">          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",</div><div class="gmail_attr">     in publications or presentations arising from this work. More details at</div><div class="gmail_attr">     <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div class="gmail_attr"><br></div><div class="gmail_attr">     Parallel version (MPI), running on     1 processors</div><div class="gmail_attr"><br></div><div class="gmail_attr">     MPI processes distributed on     1 nodes</div><div class="gmail_attr">     Reading input from _temporary_1</div><div class="gmail_attr">Warning: card &CELL ignored</div><div class="gmail_attr">Warning: card / ignored</div><div class="gmail_attr">     file C.UPF: wavefunction(s)  3d renormalized</div><div class="gmail_attr"><br></div><div class="gmail_attr">     Point group of the at C_2h (2/m)</div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div><div class="gmail_attr">     ibrav=0, please use:</div><div class="gmail_attr"><br></div><div class="gmail_attr">     ibrav= 13,</div><div class="gmail_attr">     celldm(1)=   10.2631064800,</div><div class="gmail_attr">     celldm(2)=    1.2247448649,</div><div class="gmail_attr">     celldm(3)=    2.2360679774,</div><div class="gmail_attr">     celldm(4)=    0.4082482797,</div><div class="gmail_attr"><br></div><div class="gmail_attr">ATOMIC COORDINATES (alat)</div><div class="gmail_attr">Si      0.0000000000     0.0000000000     0.0000000000</div><div class="gmail_attr">Si      0.0000000190    -1.3416407864     0.4472135955</div><div class="gmail_attr">Si      0.0000000126    -0.8944271910    -0.4472135955</div><div class="gmail_attr">Si      0.0000000095    -0.6708203932     0.2236067977</div><div class="gmail_attr">Si      0.2500000237    -1.6770509830    -0.5590169943</div><div class="gmail_attr">Si      0.2500000206    -1.4534441853     0.1118033989</div><div class="gmail_attr">Si      0.2500000111    -0.7826237921    -0.1118033989</div><div class="gmail_attr">Si      0.2500000016    -0.1118033989    -0.3354101966</div><div class="gmail_attr">C       0.0000000221    -1.5652475842    -0.2236067977</div><div class="gmail_attr">C       0.2500000142    -1.0062305898    -0.7826237921</div><div class="gmail_attr"><br></div><div class="gmail_attr">   Info: using nr1, nr2, nr3 values from input</div><div class="gmail_attr"><br></div><div class="gmail_attr">   Info: using nr1, nr2, nr3 values from input</div><div class="gmail_attr"><br></div><div class="gmail_attr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class="gmail_attr">     Error in routine find_space_group (1):</div><div class="gmail_attr">     point group orientation incorrect</div><div class="gmail_attr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class="gmail_attr"><br></div><div class="gmail_attr">     stopping ...</div></div><div class="gmail_attr"><br></div><div class="gmail_attr">Best regards, </div><div class="gmail_attr">Carlos Reis.</div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div></div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div><div class="gmail_attr"><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"></blockquote></div></div></div></div>