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yh3166

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[ÇóÖú] wien2k³õʼ»¯³öÏÖµÄÎÊÌâ

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specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
DSTMAX:   20.0000000000000     
iix,iiy,iiz           2           2           4
NAMED ATOM: Cr1       Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cr2       Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cr3       Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cr4       Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cr5       Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cr6       Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cr7       Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cr8       Z changed to IATNR+999 to determine equivalency

  
  ATOM  1  Cr1        ATOM 19  S         
RMT(  1)=1.90000 AND RMT( 19)=2.00000
SUMS TO 3.90000  LT.  NN-DIST= 4.46545

    ATOM  2  Cr2        ATOM 20  S         
RMT(  2)=1.90000 AND RMT( 20)=2.00000
SUMS TO 3.90000  LT.  NN-DIST= 4.51380



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fzx2008

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liliangfang: ½ð±Ò+2, лл½»Á÷ 2012-09-25 19:10:13
yh3166: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2012-09-27 11:06:22
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4Â¥2012-09-25 16:03:08
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fzx2008

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liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-09-25 19:10:06
Õâ¸öûÓйØÏµµÄ  wien2kÔÚÕÒ²»µÈ¼ÛÔ­×Ó  ¸ù¾Ý¶Ô³ÆÐÔ
2Â¥2012-09-25 11:58:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yh3166

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by fzx2008 at 2012-09-25 11:58:53
Õâ¸öûÓйØÏµµÄ  wien2kÔÚÕÒ²»µÈ¼ÛÔ­×Ó  ¸ù¾Ý¶Ô³ÆÐÔ

µ«ÊDz»ÖªµÀΪʲô
   ÎÒ¼ÆËãµÄʱºòlapw2¹ý²»È¥£¬error: command   /opt/issp2/wien2k/lapw2cpara -up -c uplapw2.def   failed


ÎÒ¿´Ï´íÎóÎļþ   testerror: Error in Parallel LAPW2
µ«ÊÇÎÒ¼ÆËãÆäËûµÄ²¢ÐÐÊÇûÎÊÌâµÄ
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ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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