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[求助]
错误ecutwfc out of range 该如何解决
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输入文件 &control prefix='MoS2_lattice', calculation='scf', pseudo_dir='/home_soft/home/caodp/pseudo/', outdir='/home_soft/home/caodp/tmp/' / &system ibrav=4, celldm(1) =9.55, celldm(3)=23.1702/9.55, nat=27, ntyp=2, ecutwfc=40, ecutrho = 400, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.002, / &electrons / ATOMIC_SPECIES Mo 95.94 Mo.pbe-mt_fhi.UPF S 32.066 S.pbe-mt_fhi.UPF ATOMIC_POSITIONS S 0.97003 1.32501 0.01866 S 0.97003 1.32501 3.14573 S 4.15252 1.32501 0.01866 S 4.15252 1.32501 3.14573 S 7.33503 1.32501 0.01866 S 7.33503 1.32501 3.14573 S 2.56128 4.08114 0.01866 S 2.56128 4.08114 3.14573 S 5.74378 4.08114 0.01866 S 5.74378 4.08114 3.14573 S 8.92628 4.08114 0.01866 S 8.92628 4.08114 3.14573 S 4.15252 6.83726 0.01866 S 4.15252 6.83726 3.14573 S 7.33502 6.83726 0.01866 S 7.33502 6.83726 3.14573 S 10.51752 6.83726 0.01866 S 10.51752 6.83726 3.14573 Mo 2.56128 0.40630 1.58232 Mo 5.74377 0.40630 1.58232 Mo 8.92628 0.40630 1.58232 Mo 4.15252 3.16243 1.58232 Mo 7.33502 3.16243 1.58232 Mo 10.51752 3.16243 1.58232 Mo 5.74377 5.91855 1.58232 Mo 8.92627 5.91855 1.58232 Mo 12.10878 5.91855 1.58232 K_POINTS automatic 2 2 2 1 1 1 crash内容： task # 45 from system_checkin : error # 1 ecutwfc out of range 请问大家该怎么改 |
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8楼2013-10-13 00:13:36
2楼2013-10-11 16:54:42
liqizuiyang
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