<div dir="ltr">Dear developers,<div><br></div><div>I know this problem had been discussed in the forum, but none of the mentioned solution can solve my problem. I'm now using quantum espresso v6.2 on windows 10 (parallel). When running bands.exe, the program crashed and here is the report: </div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>     from bands : error #         1<br>     reading bands namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>here is the stopped output file: </div><div> Program BANDS v.6.2 starts on  4Feb2020 at  9: 4:52 <br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br>     Parallel version (MPI & OpenMP), running on      12 processor cores<br>     Number of MPI processes:                 1<br>     Threads/MPI process:                    12<br><br>     MPI processes distributed on     1 nodes<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine bands (1):<br>     reading bands namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br>job aborted:<br>[ranks] message<br><br>[0] application aborted<br>aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0<br></div><div><br></div><div>and here is my input files:</div><div><br></div><div>[scf calculation]:</div><div>&CONTROL<br>    calculation = 'scf'<br>    restart_mode = 'from_scratch'<br>    prefix = 'GeTe'<br>    outdir = './outdir'<br>    max_seconds =  8.64000e+04<br>    pseudo_dir  = 'C:/Users/15624/Downloads/BURAI1.3.2_Windows/BURAI1.3.2_Windows/pseudopot'<br>/<br><br>&SYSTEM<br>    ibrav = 5,<br>    celldm(1) = 8.10399372,<br>    celldm(4) = 5.30460e-01,<br>    nat = 2,<br>    ntyp = 2,<br>    nbnd = 24,<br>    ecutwfc = 7.000e+01<br>    ecutrho = 7.000e+02<br>    occupations = 'fixed'<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-07<br>    electron_maxstep = 200<br>    mixing_beta      =  7.00000e-01<br>    startingpot      = 'atomic'<br>    startingwfc      = 'atomic+random'<br>/<br><br>K_POINTS {automatic}<br> 6  6  6  0 0 0<br><br>ATOMIC_SPECIES<br>Ge     72.61000  Ge.pbe-dn-rrkjus_psl.1.0.0.UPF<br>Te    127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS {crystal}<br>Ge      0.240300   0.240300   0.240300<br>Te      0.759700   0.759700   0.759700<br><br>[nscf calculation]:</div><div>&CONTROL<br>    calculation = 'nscf'<br>    restart_mode = 'from_scratch'<br>    prefix = 'GeTe'<br>    outdir = './outdir'<br>    max_seconds =  8.64000e+04<br>    pseudo_dir  = 'C:/Users/15624/Downloads/BURAI1.3.2_Windows/BURAI1.3.2_Windows/pseudopot'<br>/<br><br>&SYSTEM<br>    ibrav = 5,<br>    celldm(1) = 8.10399372,<br>    celldm(4) = 5.30460e-01,<br>    degauss = 1.00000e-02,<br>    nat = 2,<br>    ntyp = 2,<br>    nbnd = 24,<br>    ecutwfc = 7.000e+01<br>    ecutrho = 7.000e+02<br>    occupations = 'tetrahedra'<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-07<br>    electron_maxstep = 200<br>    mixing_beta      =  7.00000e-01<br>    startingpot      = 'atomic'<br>    startingwfc      = 'atomic+random'<br>/<br><br>K_POINTS {automatic}<br> 12  12  12  0 0 0<br><br>ATOMIC_SPECIES<br>Ge     72.61000  Ge.pbe-dn-rrkjus_psl.1.0.0.UPF<br>Te    127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS {crystal}<br>Ge      0.240300   0.240300   0.240300<br>Te      0.759700   0.759700   0.759700</div><div><br></div><div>[bands calculation]:</div><div>&CONTROL<br>    calculation = 'bands'<br>    restart_mode = 'from_scratch'<br>    prefix = 'GeTe'<br>    outdir = './outdir'<br>    max_seconds =  8.64000e+04<br>    pseudo_dir  = 'C:/Users/15624/Downloads/BURAI1.3.2_Windows/BURAI1.3.2_Windows/pseudopot'<br>/<br><br>&SYSTEM<br>    ibrav = 5,<br>    celldm(1) = 8.10399372,<br>    celldm(4) = 5.30460e-01,<br>    degauss = 1.00000e-02,<br>    nat = 2,<br>    ntyp = 2,<br>    nbnd = 24,<br>    ecutwfc = 7.000e+01<br>    ecutrho = 7.000e+02<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-07<br>    electron_maxstep = 200<br>    mixing_beta      =  7.00000e-01<br>    startingpot      = 'atomic'<br>    startingwfc      = 'atomic+random'<br>/<br><br>K_POINTS {tpiba_b}<br>13<br>gG     20<br>L      20<br>B1     0<br>B      20<br>Z      20<br>gG     20<br>X      0<br>Q      20<br>F      20<br>P1     20<br>Z      0<br>L      20<br>P      0<br><br>ATOMIC_SPECIES<br>Ge     72.61000  Ge.pbe-dn-rrkjus_psl.1.0.0.UPF<br>Te    127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS {crystal}<br>Ge      0.240300   0.240300   0.240300<br>Te      0.759700   0.759700   0.759700<br><br>[post process(bands.exe)]:</div><div>&BANDS<br>     outdir = './outdir'<br>     prefix = 'GeTe'<br>     filband = 'GeTebands.dat'<br>/<br></div><div><br></div><div>I've tried </div><div>(1)using "-inp inputfile>" </div><div>(2)changing "BANDS" into "bands"</div><div>(3)changing "&BANDS" into "&input"</div><div>(4)delete all the blanks</div><div>(5)running on other machine</div><div>(6)running on linux</div><div>(7)even copy others successful code (with permission) to run the test  </div><div>but none of the methods work, I kept getting this error.</div><div>Please help me to solve this problem.</div><div>Looking forward to your reply.</div><div><br></div><div>Sincerely yours,</div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><table border="0" cellspacing="5" cellpadding="0" width="310" style="color:rgb(80,0,80);width:232.5pt"><tbody><tr><td style="padding:0cm"><p class="MsoNormal"><strong><span lang="EN-US" style="font-size:10.5pt;font-family:Arial,sans-serif;color:rgb(122,0,60)">Zan Yang</span></strong><span lang="EN-US" style="font-size:12pt;font-family:Arial,sans-serif;color:rgb(122,0,60)"><u></u><u></u></span></p></td></tr><tr><td style="padding:0cm"><p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:11.5pt;font-family:Arial,sans-serif;color:rgb(94,106,113)">Graduate Student<u></u><u></u></span></p></td></tr><tr><td style="padding:0cm"><p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:8.5pt;font-family:Arial,sans-serif;color:rgb(94,106,113)">Chemistry and Chemical Biology<u></u></span></p></td></tr><tr><td style="padding:0cm"><p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:8.5pt;font-family:Arial,sans-serif;color:rgb(94,106,113)">McMaster University<br>A.N. Bourns Science Building, Room 436<br>1280 Main St. West.<br>Hamilton, ON L8S 4L8<u></u><u></u></span></p></td></tr><tr><td style="padding:0cm"><p class="MsoNormal" style="margin-bottom:12pt;text-align:justify"><span lang="EN-US" style="font-size:8.5pt;font-family:Arial,sans-serif;color:rgb(94,106,113)">location:<span> ABB 436</span><br>phone:<span> </span><a href="tel:+19058187623" style="color:rgb(17,85,204)" target="_blank"><span style="color:rgb(122,0,60)">(905)818-7623</span></a><br>email:<span> </span><a href="mailto:yangz163@mcmaster.ca" style="color:rgb(17,85,204)" target="_blank"><span style="color:rgb(122,0,60)">yangz163@mcmaster.ca</span></a><u></u><u></u></span></p></td></tr><tr><td style="padding:0cm"><p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:11.5pt;font-family:Arial,sans-serif;color:rgb(94,106,113)"><br></span><strong><span lang="EN-US" style="font-size:11.5pt;font-family:Arial,sans-serif;color:rgb(122,0,60)">McMaster University</span></strong><span><span lang="EN-US" style="font-size:11.5pt;font-family:Arial,sans-serif;color:rgb(94,106,113)"> </span></span><span lang="EN-US" style="font-size:11.5pt;font-family:Arial,sans-serif;color:rgb(94,106,113)">| Brighter World</span></p></td></tr></tbody></table></div></div></div></div></div></div></div>