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雪雨星风17木虫 (小有名气)
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[求助]
WO3的slab模型问题已有4人参与
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首先从material studio的数据库中优化优化得到了WO3的结构，然后切割得到了001面的slab模型，真空厚度10A, encut选了750，poscar如下： CONTCAR\(0\0\1) 1.00000000000000 7.5412001609999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.7389998436000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.8393001556000002 24 8 Selective dynamics Direct 0.2500000000000000 0.2590700089999984 0.0000000000000000 F F F 0.2500000000000000 0.2590200010000032 0.2204499990000031 F F F 0.2500000000000000 0.0120099999999965 0.1107200009999971 F F F 0.2500000000000000 0.0172809866630946 0.3285616818588990 T T T 0.7500000000000000 0.2409300059999993 0.2204400000000035 F F F 0.7500000000000000 0.2409799989999968 0.0000100000000032 F F F 0.7500000000000000 0.4827085057864299 0.3285591810238420 T T T 0.7500000000000000 0.4878999889999989 0.1107399990000033 F F F 0.7500000000000000 0.7157909681018981 0.4471848534696731 T T T 0.7500000000000000 0.7409800289999993 0.2175499949999988 F F F 0.7500000000000000 0.9863484665249046 0.3264384093378995 T T T 0.7500000000000000 0.9879000190000014 0.1068200019999992 F F F 0.2500000000000000 0.7590699790000031 0.2175599930000018 F F F 0.2500000000000000 0.7842769586426328 0.4472094799095390 T T T 0.2500000000000000 0.5120099780000018 0.1068399999999983 F F F 0.2500000000000000 0.5136721265377703 0.3264131468700368 T T T -0.0574929106060290 0.0308639091850143 0.4732777707551415 T T T 0.0000000000000000 0.5000000000000000 0.2189999969999974 F F F 0.5574929106060290 0.0308639091850143 0.4732777707551415 T T T 0.5000000000000000 0.5000000000000000 0.2189999969999974 F F F 0.0000000000000000 0.0000000000000000 0.2189999969999974 F F F 0.0575100652447704 0.4692103557750934 0.4733084597596518 T T T 0.5000000000000000 0.0000000000000000 0.2189999969999974 F F F 0.4424899347552297 0.4692103557750934 0.4733084597596518 T T T 0.2500000000000000 0.0277400000000014 0.0110600000000005 F F F 0.2500000000000000 0.0277099999999990 0.2315299959999990 F F F 0.7500000000000000 0.4722599979999984 0.2314999999999969 F F F 0.7500000000000000 0.4722900089999982 0.0110799999999998 F F F 0.7500000000000000 0.9433945793964041 0.4283109619600028 T T T 0.7500000000000000 0.9722899790000028 0.2064699980000029 F F F 0.2500000000000000 0.5277400020000016 0.2064999939999979 F F F 0.2500000000000000 0.5566217165151475 0.4283746100846041 T T T 在优化outcar结果里面： POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.88530 2.00494 0.00000 0.000000 -5.098157 -0.081823 1.88530 2.00456 3.93267 0.000000 0.811526 -0.398017 1.88530 0.09295 1.97517 0.000000 -0.316509 -4.473482 1.88530 0.13336 5.86231 0.000000 -0.009223 0.005466 5.65590 1.86456 3.93250 0.000000 -0.803723 -0.398596 5.65590 1.86494 0.00018 0.000000 5.094488 -0.083175 5.65590 3.73604 5.86180 0.000000 0.009235 0.004896 5.65590 3.77586 1.97552 0.000000 0.321206 -4.475273 5.65590 5.53847 7.97806 0.000000 -0.008509 0.016186 5.65590 5.73444 3.88094 0.000000 -0.964166 -0.124007 5.65590 7.63218 5.82294 0.000000 -0.033566 -0.000981 5.65590 7.64536 1.90559 0.000000 -0.330897 0.921050 1.88530 5.87444 3.88112 0.000000 0.953343 -0.125655 1.88530 6.07055 7.97856 0.000000 0.000961 0.013845 1.88530 3.96245 1.90595 0.000000 0.333991 0.929429 1.88530 3.97655 5.82309 0.000000 0.033371 0.000669 7.10701 0.23848 8.44284 -0.002915 -0.001649 0.007800 0.00000 3.86950 3.90681 -0.086346 0.042062 -0.338047 4.20479 0.23848 8.44284 0.002915 -0.001649 0.007800 3.77060 3.86950 3.90681 0.086346 0.042062 -0.338047 0.00000 0.00000 3.90681 0.086992 -0.041792 -0.337944 0.43410 3.63148 8.44358 0.011632 0.005666 0.001942 3.77060 0.00000 3.90681 -0.086992 -0.041792 -0.337944 3.33650 3.63148 8.44358 -0.011632 0.005666 0.001942 1.88530 0.21468 0.19730 0.000000 5.038306 2.986906 1.88530 0.21445 4.13033 0.000000 -0.467185 2.745592 5.65590 3.65482 4.12980 0.000000 0.468972 2.755327 5.65590 3.65505 0.19766 0.000000 -5.038394 2.983682 5.65590 7.30162 7.64188 0.000000 -0.022045 -0.000543 5.65590 7.52455 3.68328 0.000000 0.848326 -0.936172 1.88530 4.08418 3.68382 0.000000 -0.851840 -0.945213 1.88530 4.30719 7.64203 0.000000 0.021915 0.012387 ----------------------------------------------------------------------------------- total drift: 0.000000 0.001047 0.021587 里面有几个原子受力特别大，不停的弛豫也无法降低下来， 1.88530 2.00494 0.00000 0.000000 -5.098157 -0.081823 ； 5.65590 1.86494 0.00018 0.000000 5.094488 -0.083175。这些原子对应的是设置的F F F 原子，求助各位大神，如何解决。  |
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magicmonk
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雪雨星风17
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