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chimegreen

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zzy870720z(½ð±Ò+1):Èç¹û¿ÉÄÜ£¬¾¡Á¿ÔÚÒ»¸öÌû×ÓÖлظ´£¬Ð»Ð»ºÏ×÷£¬ÔٴθÐл»ØÌûÖ¸µã 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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4Â¥2010-09-12 22:23:35
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chimegreen

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zzy870720z(½ð±Ò+1):ллÌáʾ 2010-09-13 08:20:20
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2Â¥2010-09-12 22:21:58
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chimegreen

ľ³æ (ÕýʽдÊÖ)

Dr.

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zzy870720z(½ð±Ò+1):¼ÌÐø½±Àø£¬Ð»Ð» 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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3Â¥2010-09-12 22:23:14
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chiqiong

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5Â¥2010-09-13 10:18:27
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