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xiaowu787

木虫 (正式写手)


[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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xiaowu787

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sunyang1988(金币+1):谢谢交流 2010-11-20 12:09:07
sunyang1988(金币-1):搞错了,呵呵 2010-11-20 12:09:46
自己定一下
2楼2010-11-20 11:05:46
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haowenping

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★ ★
xiaowu787(金币+1):谢谢参与
sunyang1988(金币+1):谢谢交流 2010-12-04 00:30:21
他不是让你设置NGX=20吗?这三个参数其实在手册上说的很明的啊!表示在FFT网格中控制三个方向上的格点数目,我觉得如果NGX=40应该也不会有问题的。可能并不是你的NGX,NGY等的设置有问题,还有可能是其他方面的问题
5楼2010-12-03 09:03:03
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xiaowu787

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zzy870720z(金币+1):谢谢提供解决方法,如果已解决,请帮忙把标题【求助】修改为【求助成功】,修改后返还金币,谢谢合作 2010-12-03 14:02:59
谢谢了,后来发现把三个值设为一样就没问题了
6楼2010-12-03 10:43:06
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huangguiyang

新虫 (小有名气)


★ ★ ★
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。
7楼2010-12-04 00:21:08
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xiaowu787

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计算的是金属各种晶格的状态方程作为其他计算的参考值,所以希望精度高一些
8楼2010-12-04 10:14:58
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简单回复
ustbwgs3楼
2010-12-02 15:54   回复  
xiaowu787(金币+1):谢谢参与
zzy870720z:请尽量不要再悬赏求助帖中纯表回复,相信你在求助时也不希望得到这样的回复,谢谢合作 2010-12-02 23:29:06
ustbwgs4楼
2010-12-02 23:42   回复  
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