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xiaowu787

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[交流] 【求助已成功】VASP的Warning及奇怪的错误？谢谢

VASP计算状态方程的奇怪问题？
Mo-bcc的状态方程计算出现下面问题？
没设NGX，NGY，NGZ的值出现下面的警告提示？这个提示对计算结果影响大吗？
WARNING: wrap around error must be expected set NGX to 20

根据提示设置 NGX=40;NGY=48;NGZ=48，WARNING:没有了，但是又出现下面的问题.请问NGX，NGY，NGZ到底代表什么呀？看手册没看明白,请大家指点一下，快崩溃了。

计算几步以后一直出现下面的信息，计算不往下进行了
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star

[ Last edited by xiaowu787 on 2010-12-4 at 10:06 ]

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1楼 2010-11-19 18:06:54

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huangguiyang

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xiaowu787(金币+1):谢谢参与
sunyang1988(金币+2):谢谢交流 2010-12-04 00:30:37
xiaowu787(金币+5):谢谢 2010-12-04 10:07:12

那个wrap around,一般影响不大，除非计算需要的精度特别高。

后面的那个hit another star,有时跟原胞形状太偏离正方有关。如果原胞结果是合理的，可以不管它的提示。但是，如果它把warning写到文件中，很快就会占满磁盘，让计算停下来。可以重定向 &>/dev/null，不要保存输出。