Dear developers, I am doing a nscf calculation of GaAs with so many k-points. I can run the calculation if the number of k-points is 1000, and it is very fast to finish. But when I increase to 12*12*12=1728 k-points, the program does not really run, there is no output or error. I have increased the nkp in Module/parameter.f90 to 100000, it doesn't help. Increasing cpus still doesn't help. I have attached my input. If you have any idea, please let me know. Best, Fanhao
&control calculation = 'bands' pseudo_dir = '../' / &system ecutwfc = 60.0 ibrav = 0 nat = 2 ntyp = 2 nbnd=16 / &electrons electron_maxstep = 100 conv_thr = 1e-10 diago_full_acc = .true. diago_david_ndim = 4 mixing_ndim = 8 mixing_mode = 'plain' diagonalization = 'david' mixing_beta = 0.7 / CELL_PARAMETERS angstrom 0.0 2.82675 2.82675 2.82675 0.0 2.82675 2.82675 2.82675 0.0 ATOMIC_SPECIES Ga 69.723 'Ga.UPF' As 74.9216 'As.UPF' ATOMIC_POSITIONS crystal Ga 0.0 0.0 0.0 As 0.25 0.25 0.25 K_POINTS crystal 1728 0.000000000 0.000000000 0.000000000 1.0 0.000000000 0.000000000 0.083333333 1.0 0.000000000 0.000000000 0.166666667 1.0 0.000000000 0.000000000 0.250000000 1.0 0.000000000 0.000000000 0.333333333 1.0 | | 贾帆豪 | | [email protected] | 签名由网易邮箱大师定制
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