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