| 查看: 901 | 回复: 5 | ||
[求助]
relax优化的时候force震荡该怎么办啊
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在对氧化锌吸附体系进行relax的时候，发现一直不收敛，下面是输入文件： &CONTROL calculation = 'relax', restart_mode = 'from_scratch', prefix = "ZnO-533-dye.rx3", nstep = 300 , pseudo_dir = "/pkg/suse11/quantum/5.0/pseudo", outdir = "/home/n7388683/QE/tmp", / &SYSTEM ibrav = 8, celldm(1) = 30.77419871526555, celldm(2) = 0.9614369051274179, celldm(3) = 2.76327909118821, nat = 244, ntyp = 6, occupations = 'smearing', degauss = 0.02D0, ecutwfc = 25, ecutrho = 250, / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.6, / &IONS ion_dynamics = 'bfgs', / ATOMIC_SPECIES Zn 65.3799972534 Zn.pbe-van.UPF O 15.9989995956 O.pbe-van_ak.UPF C 12.0109996796 C.pbe-van_bm.UPF H 1.0080000162 H.pbe-van_ak.UPF N 14.0069999695 N.pbe-van_ak.UPF S 32.0600013733 S.pbe-van_bm.UPF ATOMIC_POSITIONS crystal 。。。 K_POINTS automatic 1 1 1 0 0 0 力的收敛情况： Total force = 0.944448 Total SCF correction = 0.001233 Total force = 1.454952 Total SCF correction = 0.002159 Total force = 0.632241 Total SCF correction = 0.001384 Total force = 0.496680 Total SCF correction = 0.001333 Total force = 0.593033 Total SCF correction = 0.001556 Total force = 0.711305 Total SCF correction = 0.002663 Total force = 0.294282 Total SCF correction = 0.001507 Total force = 0.298058 Total SCF correction = 0.002463 Total force = 0.298058 Total SCF correction = 0.002463 Total force = 0.207142 Total SCF correction = 0.002719 Total force = 0.157105 Total SCF correction = 0.002384 Total force = 0.098564 Total SCF correction = 0.002222 Total force = 0.087490 Total SCF correction = 0.001557 Total force = 0.081150 Total SCF correction = 0.000998 Total force = 0.071502 Total SCF correction = 0.001389 Total force = 0.077017 Total SCF correction = 0.000935 Total force = 0.081479 Total SCF correction = 0.001083 Total force = 0.085067 Total SCF correction = 0.001076 Total force = 0.074647 Total SCF correction = 0.001184 Total force = 0.054277 Total SCF correction = 0.001234 Total force = 0.053494 Total SCF correction = 0.000628 Total force = 0.047865 Total SCF correction = 0.000616 Total force = 0.042214 Total SCF correction = 0.000860 Total force = 0.051518 Total SCF correction = 0.000568 Total force = 0.061704 Total SCF correction = 0.000728 Total force = 0.056664 Total SCF correction = 0.000670 Total force = 0.048708 Total SCF correction = 0.000596 Total force = 0.051467 Total SCF correction = 0.000464 Total force = 0.052506 Total SCF correction = 0.000451 Total force = 0.045262 Total SCF correction = 0.000780 Total force = 0.041311 Total SCF correction = 0.000664 Total force = 0.042062 Total SCF correction = 0.000736 Total force = 0.043779 Total SCF correction = 0.000423 …… Total force = 0.024908 Total SCF correction = 0.000405 Total force = 0.026580 Total SCF correction = 0.000568 Total force = 0.030416 Total SCF correction = 0.000375 Total force = 0.032085 Total SCF correction = 0.000512 Total force = 0.033548 Total SCF correction = 0.000433 Total force = 0.039128 Total SCF correction = 0.000548 Total force = 0.044082 Total SCF correction = 0.000380 Total force = 0.075341 Total SCF correction = 0.000624 Total force = 0.072767 Total SCF correction = 0.001612 Total force = 0.092603 Total SCF correction = 0.001029 Total force = 0.121018 Total SCF correction = 0.000630 请问收敛的快慢跟什么有关啊？谢谢了！ |
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