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chiqiong

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chimegreen

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Dr.


zzy870720z(金币+1):继续奖励,谢谢 2010-09-13 08:21:07
usually a calculation segfaults if the memory requirements get too large or if there are some allocation errors (eg due to improper compilation)
both should not be the case with your calculation and memory limits.
please send a more detailled error report to find out at which point the calculation actually
crashes (mixing, diagonalisation,???): this report should include
OUTCAR,OSZICAR and the job.stdout file
please let me make 2 short remarks
--) for 240 Fe atoms/cell,
MAGMOM = 240*4
is sufficient
--) if you want to obtain reliable results from quantities derived from the stress tensor (ISIF = 2) , you should take the highest precision
PREC= High
in INCAR
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3楼2010-09-12 22:23:14
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chimegreen

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Dr.

★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
zzy870720z(金币+1):谢谢提示 2010-09-13 08:20:20
内存不足?
或编译器有问题
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2楼2010-09-12 22:21:58
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chimegreen

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Dr.


zzy870720z(金币+1):如果可能,尽量在一个帖子中回复,谢谢合作,再次感谢回帖指点 2010-09-13 08:22:02
there is one thing I completely overlooked (sorry): please choose either -DwNGXhalf or -DwNGZhalf (not both of them at once) as precompiler flags
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4楼2010-09-12 22:23:35
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chiqiong

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5楼2010-09-13 10:18:27
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