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[求助]不知为什么VASP停下来？
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我的INCAR文件为 ENCUT=400 ISTART=0;ICHARG=2 ISMEAR=1;SIGMA=0.05 VOSKOWN=0 EDIFF=1E-4 IBRION=2 ISIF=2 NWRITE=2 PREC=Accurate KPOINTS文件为 Automatic generation 0 Monkhorst-Pack 12 12 12 0.0 0.0 0.0 OUTCAR最后输出为 k-point ** : 0.04170.37500.4583 plane waves: 7950 k-point ** : 0.12500.37500.4583 plane waves: 7956 k-point ** : 0.20830.37500.4583 plane waves: 7958 k-point ** : 0.29170.37500.4583 plane waves: 7964 k-point ** : 0.37500.37500.4583 plane waves: 7968 k-point ** : 0.45830.37500.4583 plane waves: 7965 k-point ** : 0.04170.45830.4583 plane waves: 7938 k-point ** : 0.12500.45830.4583 plane waves: 7948 k-point ** : 0.20830.45830.4583 plane waves: 7948 k-point ** : 0.29170.45830.4583 plane waves: 7964 k-point ** : 0.37500.45830.4583 plane waves: 7965 k-point ** : 0.45830.45830.4583 plane waves: 7960 maximum number of plane-waves: 7975 maximal index in each direction: IXMAX= 13 IYMAX= 13 IZMAX= 9 IXMIN=-14 IYMIN=-14 IZMIN=-10 NGX is ok and might be reduce to 56 NGY is ok and might be reduce to 56 NGZ is ok and might be reduce to 40 不知为什么算到这里VASP就退出了？哪位朋友能解答一下呢？ [ Last edited by wuchenwf on 2009-6-21 at 20:58 ] |
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2楼2008-09-12 20:35:19
3楼2008-09-13 02:08:01
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4楼2008-09-13 13:41:37
我的POSCAR文件如下，请帮助看看
|
1.000 8.522616612285220 0.000000000000000 0.000000000000000 0.000000000000000 8.522616612285220 0.000000000000000 0.000000000000000 0.000000000000000 6.026400000000000 16 16 Selective Dynamic Direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 F F F 0.0000000000000000 -0.0000000000000000 0.5000000000000000 F F F 0.0000000000000000 0.5000000000000000 0.0000000000000000 F F F 0.0000000000000000 0.5000000000000000 0.5000000000000000 F F F 0.5000000000000000 0.0000000000000000 0.0100000000000000 F F F 0.5000000000000000 0.0000000000000000 0.5100000000000000 F F F 0.5000000000000000 0.5000000000000000 0.0100000000000001 F F F 0.5000000000000000 0.5000000000000000 0.5100000000000000 F F F 0.2500000000000000 0.2500000000000000 0.0000000000000001 T F T 0.2500000000000000 0.2500000000000000 0.5000000000000000 T F T 0.2500000000000000 0.7500000000000000 0.0000000000000001 T F T 0.2500000000000000 0.7500000000000000 0.5000000000000000 T F T 0.7500000000000000 0.2500000000000000 0.0000000000000001 T F T 0.7500000000000000 0.2500000000000000 0.5000000000000000 T F T 0.7500000000000000 0.7500000000000000 0.0000000000000002 T F T 0.7500000000000000 0.7500000000000000 0.5000000000000000 T F T 0.2500000000000000 -0.0000000000000000 0.2500000000000000 T F T 0.2500000000000000 -0.0000000000000000 0.7500000000000000 T F T 0.2500000000000000 0.5000000000000000 0.2500000000000000 T F T 0.2500000000000000 0.5000000000000000 0.7500000000000000 T F T 0.7500000000000000 0.0000000000000000 0.2500000000000000 T F T 0.7500000000000000 0.0000000000000000 0.7500000000000000 T F T 0.7500000000000000 0.5000000000000000 0.2500000000000000 T F T 0.7500000000000000 0.5000000000000000 0.7500000000000000 T F T 0.0000000000000000 0.2500000000000000 0.2500000000000000 F F F 0.0000000000000000 0.2500000000000000 0.7500000000000000 F F F 0.0000000000000000 0.7500000000000000 0.2500000000000000 F F F 0.0000000000000000 0.7500000000000000 0.7500000000000000 F F F 0.5000000000000000 0.2500000000000000 0.2600000000000000 F F F 0.5000000000000000 0.2500000000000000 0.7600000000000000 F F F 0.5000000000000000 0.7500000000000000 0.2600000000000000 F F F 0.5000000000000000 0.7500000000000000 0.7600000000000000 F F F 0.0 0.0 0.0 |
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