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fengshiquan

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Originally posted by babaleo at 2011-04-01 07:29:37:
ËÑһϺʿµÄÖ¸ÄÏ,(100000) ÊÇÀ´ËµÃ÷Ó¦±ä(e1,e2,e3,e4,e5,e6)ÀïµÄe1²»ÎªÁã, ÆäËûÎå¸ö¶¼ÊÇÁã, e1È¡¼¸¸öÖµËãÒ»ÏÂ,¾Í¿ÉÒÔstresss=cij*strain ÄâºÏÁË. ÎÄÏ×Àï¿´µ½±ðÈËÓеľÍËãe=-0.01 ºÍ0.01ϵÄstress, È»ºóÖ±Ïß ...

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11Â¥2011-04-01 10:00:22
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babaleo

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gzqdyouxia(½ð±Ò+2): ллÌáʾ 2011-04-01 12:01:57
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Originally posted by fengshiquan at 2011-04-01 10:00:22:
ллbabaleoµÄ»Ø´ð£¬ÎÒ»¹ÊDz»ÊǺÜÃ÷°×£¬100000) ÓÃÀ´ËµÃ÷Ó¦±ä(e1,e2,e3,e4,e5,e6)ÊÇÔÚINCARÀïÉèÖõÄÂð£¬ÔõôÉèÖã¬
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¼ÓÓ¦±ä(e1,e2,e3,e4,e5,e6)ͨ¹ý POSCARÀ´±íʾ, ¾ÍÊǺʿָÄÏÀïµÄ¡±defvector.f¡±ÄǸö³ÌÐò. ²»¼ÓÓ¦±äÓÅ»¯ºóµÄCONTCAR¿½³ÉOLDPOS, ¼Ó×¢Ô­×ÓÊý, Ö´ÐÐÄǸö³ÌÐò¿ÉÒÔÉú³É²»Í¬Ó¦±äºóµÄPOSCAR, È»ºóISIF=2ÓÅ»¯ºóÔÙ¾²Ì¬Ëã, ¾ÍµÃµ½ÄÜÁ¿ºÍÓ¦Á¦ÁË. ÕâÒ»²½²»¹ÜÊÇÓÃÓ¦±ä-ÄÜÁ¿·¨, »òÕßÓ¦Á¦-Ó¦±ä·¨¶¼ÊÇÒ»ÑùµÄ.

±ÈÈçOrthorombic, ÓÐ9¸ö·ÇÁã Cij, ¼ÓÓ¦±ä(00e00e)µÄ»°,
        s1                C11        C12        C13        0        0        0                0
        s2                C12        C22        C23        0        0        0                0
        s3        =        C13        C23        C33        0        0        0        X        e
        s4                0        0        0        C44        0        0                0
        s5                0        0        0        0        C55        0                0
        s6                0        0        0        0        0        C66                e

¶ÔÓ¦Á¦s1, ´ÓÉÏÃæ¾ØÕós1=c13xe, ¼Ó²»Í¬Ó¦±ä, Ëã³ö²»Í¬Ó¦Á¦, ±ÈÈç,
strain magnitute1=-0.006,        Stress s1== -30.775258
strain magnitute2=-0.0036,         stress s1=-30.376274
strain magnitute3=-0.0012,         Stress s1=-29.925712
strain magnitute4=0.0012,        Stress s1=-29.504233
strain magnitute5=0.0036, Stress s1=-29.063
strain magnitute6=0.006, Stress s1=-28.6

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12Â¥2011-04-01 11:35:40
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donggaomin

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Originally posted by babaleo at 2011-04-01 11:35:40:
¼ÓÓ¦±ä(e1,e2,e3,e4,e5,e6)ͨ¹ý POSCARÀ´±íʾ, ¾ÍÊǺʿָÄÏÀïµÄ¡±defvector.f¡±ÄǸö³ÌÐò. ²»¼ÓÓ¦±äÓÅ»¯ºóµÄCONTCAR¿½³ÉOLDPOS, ¼Ó×¢Ô­×ÓÊý, Ö´ÐÐÄǸö³ÌÐò¿ÉÒÔÉú³É²»Í¬Ó¦±äºóµÄPOSCAR, È»ºóISIF=2ÓÅ»¯ºóÔÙ¾²Ì¬ ...

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donggaomin

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zzy870720z(½ð±Ò+1): лл·ÖÏí 2011-04-16 00:17:57
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Originally posted by fengshiquan at 2011-04-01 10:00:22:
ллbabaleoµÄ»Ø´ð£¬ÎÒ»¹ÊDz»ÊǺÜÃ÷°×£¬100000) ÓÃÀ´ËµÃ÷Ó¦±ä(e1,e2,e3,e4,e5,e6)ÊÇÔÚINCARÀïÉèÖõÄÂð£¬ÔõôÉèÖã¬
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14Â¥2011-04-15 20:43:31
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fengshiquan

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Originally posted by donggaomin at 2011-04-15 20:43:31:
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donggaomin

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Originally posted by babaleo at 2011-04-01 11:35:40:
¼ÓÓ¦±ä(e1,e2,e3,e4,e5,e6)ͨ¹ý POSCARÀ´±íʾ, ¾ÍÊǺʿָÄÏÀïµÄ¡±defvector.f¡±ÄǸö³ÌÐò. ²»¼ÓÓ¦±äÓÅ»¯ºóµÄCONTCAR¿½³ÉOLDPOS, ¼Ó×¢Ô­×ÓÊý, Ö´ÐÐÄǸö³ÌÐò¿ÉÒÔÉú³É²»Í¬Ó¦±äºóµÄPOSCAR, È»ºóISIF=2ÓÅ»¯ºóÔÙ¾²Ì¬ ...

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16Â¥2011-04-15 23:06:00
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babaleo

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zzy870720z(½ð±Ò+2): ллָ½Ì 2011-04-16 08:32:55
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Originally posted by donggaomin at 2011-04-15 23:06:00:
ÇëÎÊbabaleo£¬ÉÏÃæËù˵µÄ stress s1    ÊDz»ÊÇÄúÇ°Ãæ¸ø³öµÄF1£¿£¨grep "in kB' OUTCAR,µÃF1£¬F2£¬F3£¬F4£¬F5£¬F6£©£¬stress s6¾ÍÊÇF6Âð£¿ÏÈллÀ²£¡

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[ Last edited by babaleo on 2011-4-16 at 06:44 ]
17Â¥2011-04-16 03:37:25
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fengshiquan

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Originally posted by babaleo at 2011-04-01 07:29:37:
ËÑһϺʿµÄÖ¸ÄÏ,(100000) ÊÇÀ´ËµÃ÷Ó¦±ä(e1,e2,e3,e4,e5,e6)ÀïµÄe1²»ÎªÁã, ÆäËûÎå¸ö¶¼ÊÇÁã, e1È¡¼¸¸öÖµËãÒ»ÏÂ,¾Í¿ÉÒÔstresss=cij*strain ÄâºÏÁË. ÎÄÏ×Àï¿´µ½±ðÈËÓеľÍËãe=-0.01 ºÍ0.01ϵÄstress, È»ºóÖ±Ïß ...

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babaleo

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Originally posted by fengshiquan at 2011-04-26 20:33:58:
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19Â¥2011-04-26 21:21:15
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fengshiquan

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Originally posted by babaleo at 2011-04-26 21:21:15:
£¨1£©ÊäÈëÎļþÊÇÔÚÄãÏë×öµÄѹÁ¦ÏÂËùÓÅ»¯¾§¸ñ²ÎÊýµÃµ½µÄCONCARÎļþ¿¾³ÉÃûΪOLDPOS²¢ÔÚµÚÒ»ÐÐÉϼÓ×¢×ÜÔ­×ÓÊý£¨²Î¿¼ºî²©Ê¿Ö¸ÄÏ£©
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