<div dir="ltr">Dear QE users/experts,<div><br><div>I have been trying to calculate band structure of cubic CsGeCl3 material, but while running bands calculations my calculations stops after computing  kpt 998 --</div><div><br></div><div>     Computing kpt #:   998<br>     total cpu time spent up to now is    66460.1 secs<br><br>     Computing kpt #:   999<br></div><div><br></div><div>I am using the following command for running </div><div><br></div><div>mpirun -np 4 pw.x -nk 2 -input ./<a href="http://bands.in">bands.in</a> > ./bands.out<br></div><div><br></div><div>My input <a href="http://bands.in">bands.in</a> file is-</div><div><br>&CONTROL<br>calculation='bands'<br>restart_mode='from_scratch'<br>title='CsGeCl3'<br>prefix='CsGeCl3'<br>verbosity='high'<br>tprnfor=.true.<br>tstress=.true.<br>pseudo_dir='./pseudo'<br>outdir='./temp'<br>/<br>&SYSTEM<br>ibrav=0, nat=5, ntyp=3, nbnd=80<br>lspinorb=.true.<br>noncolin=.true.<br>ecutwfc=60.0<br>ecutrho=360.0<br>/<br>&ELECTRONS<br>conv_thr=1.0d-8<br>/<br>ATOMIC_SPECIES<br>Cs    132.90545       Cs.rel-pbe-spn-rrkjus_psl.1.0.0.UPF<br>Ge 72.64           Ge.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br>Cl     35.453          Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF<br>CELL_PARAMETERS (angstrom)<br>5.344  0.000   0.000<br>0.000  5.344   0.000<br>0.000  0.000  5.344<br><br>ATOMIC_POSITIONS (crystal)<br>Cs       0.000000000   0.000000000   0.000000000<br>Ge       0.500000000   0.500000000   0.500000000<br>Cl       0.000000000   0.500000000   0.500000000<br>Cl       0.500000000   0.000000000   0.500000000<br>Cl       0.500000000   0.500000000   0.000000000<br>K_POINTS {crystal_b}<br>5<br>   0.0000000000     0.0000000000     0.0000000000     500 !GAMMA<br>   0.5000000000     0.5000000000     0.5000000000     500 !R<br>   0.5000000000     0.0000000000     0.0000000000     500 !X<br>   0.5000000000     0.5000000000     0.0000000000     500 !M<br>   0.5000000000     0.5000000000     0.5000000000     1   !R<br></div><div><br></div><div></div><div><br></div><div>My machine cpu details are--</div><div>CPU(s):                          8<br>On-line CPU(s) list:             0-7<br>Thread(s) per core:              2<br>Core(s) per socket:              4<br>Socket(s):                       1<br>NUMA node(s):                    1<br>Vendor ID:                       GenuineIntel<br>CPU family:                      6<br>Model:                           85<br>Model name:                      Intel(R) Xeon(R) W-2223 CPU @ 3.60GHz<br>Stepping:                        7<br>CPU MHz:                         3655.011<br>CPU max MHz:                     3900.0000<br>CPU min MHz:                     1200.0000<br>BogoMIPS:                        7200.00<br>Virtualization:                  VT-x<br>L1d cache:                       128 KiB<br>L1i cache:                       128 KiB<br>L2 cache:                        4 MiB<br>L3 cache:                        8.3 MiB<br>NUMA node0 CPU(s):               0-7<br></div><div><br></div><div><br></div><div>Kindly help and suggest on the issue. </div><div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font face="verdana, sans-serif">Thanks in Advance,<br></font></div><div dir="ltr"><font face="verdana, sans-serif">Kiran </font></div></div><div dir="ltr"><div><i><br><br></i></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>