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- ×¢²á: 2010-08-04
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3Â¥2012-05-22 17:38:26
zsl_321123
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- Ìû×Ó: 844
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liliangfang: ½ð±Ò+2, ллָ½Ì 2012-05-22 10:02:54
fanarsenal: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2012-05-25 16:57:39
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liliangfang: ½ð±Ò+2, ллָ½Ì 2012-05-22 10:02:54
fanarsenal: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2012-05-25 16:57:39
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vasp5.2¼ÆËã¿ÉÒÔÖ±½Ó¼ÆË㵯ÐÔ³£Êý¡£ ¹Ø¼ü²ÎÊý: ½«IBRION=6£»ISIF=3£»NFREE=4£» µ¯ÐÔ¾ØÕó»áÖ±½ÓдÔÚOUTCARÀï¡£ |

2Â¥2012-05-22 09:55:48
condensed
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fanarsenal: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú 2012-05-25 16:57:46
fanarsenal: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú 2012-05-25 16:57:46
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Diamond: INCAR: SYSTEM = diamond PREC = Accurate ENCUT = 600.0 EDIFF = 1e-6 ISMEAR = 0 SIGMA = 0.05 POTIM = 0.100 LCHARG = FALSE LWAVE = FALSE IBRION=6 ISIF=3 NFREE=4 EDIFFG = 1e-5 EDIFFG = -0.001 OUTCAR 92772 TOTAL ELASTIC MODULI (kBar) 92773 Direction XX YY ZZ XY YZ ZX 92774 -------------------------------------------------------------------------------- 92775 XX 10542.0731 1253.9340 1253.8826 -33.2003 0.0000 0.0000 92776 YY 1253.9340 10542.0731 1253.8826 -33.2003 0.0000 0.0000 92777 ZZ 1253.8826 1253.8826 10542.0889 -4.3655 0.0000 0.0000 92778 XY -33.2003 -33.2003 -4.3655 5633.1588 0.0000 0.0000 92779 YZ 0.0000 0.0000 0.0000 0.0000 5633.9957 -11.1251 92780 ZX 0.0000 0.0000 0.0000 0.0000 -11.1251 5633.9957 92781 -------------------------------------------------------------------------------- OK |
4Â¥2012-05-24 01:23:37
ufo991
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- ×¢²á: 2008-12-10
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NFREE=2ÊDz»ÊÇÒ²¿ÉÒÔ£¿»¹ÓÐÔÚ¼ÆËãʱºòËü»á×Ô¶¯ÕÒ¶Ô³ÆÐÔ£¬ÔÚ¼ÆËãʱºò³öÏÖKµã²»Æ¥ÅäVERY BAD NEWS! internal error in subroutine IBZKPT:Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 96£¬Õâ¸ö¶Ô½á¹û»áÓÐÓ°ÏìÂð£¿ÕâÖÖ·½·¨Ë㵯ÐÔ³£Êý£¬×¼È·Âʸ߲»£¬ÎÒÊÔ׿ÆËãÁËÒ»ÏÂAlµÄÌ嵯ģÁ¿½á¹ûΪ56GPa,ʵÑéÖµÊÇ76Gpa¡£ÕâÑùµÄ½á¹û¿É¿¿Â |
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