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luxia0210
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
GG
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 6476.2
- ºì»¨: 6
- Ìû×Ó: 1497
- ÔÚÏß: 329.7Сʱ
- ³æºÅ: 877190
- ×¢²á: 2009-10-19
- רҵ: ²ÄÁÏÎïÀí»¯Ñ§

2Â¥2010-05-03 23:57:38
vaspnew
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2302.4
- É¢½ð: 5
- Ìû×Ó: 285
- ÔÚÏß: 247.8Сʱ
- ³æºÅ: 986332
- ×¢²á: 2010-03-31
- רҵ: »ù´¡ÎïÀíѧ
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ÔÚ¼ÆËã½áºÏÄܵÄʱºòÐèÒª²é¿´ÌåϵµÄ×ÜÄÜ ÓÃgrep entropy= OUTCAR »áËѳöÀ´ºÜ¶à¸ö½á¹û£º energy without entropy= -149.803982 energy(sigma->0) = -149.811076 energy without entropy= -149.808770 energy(sigma->0) = -149.816232 energy without entropy= -149.812994 energy(sigma->0) = -149.820572 energy without entropy= -149.820428 energy(sigma->0) = -149.828382 energy without entropy= -149.820992 energy(sigma->0) = -149.829149 energy without entropy= -149.825003 energy(sigma->0) = -149.833608 energy without entropy= -149.827436 energy(sigma->0) = -149.836912 energy without entropy= -149.834898 energy(sigma->0) = -149.844820 energy without entropy= -149.838705 energy(sigma->0) = -149.849296 energy without entropy= -149.844695 energy(sigma->0) = -149.855473 energy without entropy= -149.845904 energy(sigma->0) = -149.856828 energy without entropy= -149.850686 energy(sigma->0) = -149.861447 energy without entropy= -149.851588 energy(sigma->0) = -149.862258 energy without entropy= -149.855859 energy(sigma->0) = -149.866519 energy without entropy= -149.856477 energy(sigma->0) = -149.867136 energy without entropy= -149.860179 energy(sigma->0) = -149.870903 energy without entropy= -149.861248 energy(sigma->0) = -149.872038 energy without entropy= -149.865392 energy(sigma->0) = -149.876338 energy without entropy= -149.867429 energy(sigma->0) = -149.878614 energy without entropy= -149.870990 energy(sigma->0) = -149.882289 energy without entropy= -149.871788 energy(sigma->0) = -149.883183 energy without entropy= -149.875237 energy(sigma->0) = -149.886476 energy without entropy= -149.876355 energy(sigma->0) = -149.887457 ÄÇôÌåϵµÄ×ÜÄÜÓ¦¸ÃÊÇ×îºóÒ»¸öÂ𣿠£¡ [ Last edited by vaspnew on 2010-5-5 at 11:54 ] |
3Â¥2010-05-05 11:53:17
luxia0210
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
GG
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 6476.2
- ºì»¨: 6
- Ìû×Ó: 1497
- ÔÚÏß: 329.7Сʱ
- ³æºÅ: 877190
- ×¢²á: 2009-10-19
- רҵ: ²ÄÁÏÎïÀí»¯Ñ§
vaspnew(½ð±Ò+5):¶àлÁË£¬³ýÁËvi£¬»¹¿ÉÒÔÓÃʲôÃüÁî¿ÉÒÔÖ±½Ó²é¿´ÄØ£¿ 2010-05-05 12:20:46
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Ôڲ鿴ÌåϵµÄ×ÜÄÜÊÇÔÚOSZICARÀïÃæµÄ×îºóÒ»Ðа¡ 93 F= -.25938905E+03 E0= -.25935259E+03 d E =-.303524E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.259390436664E+03 -0.25939E+03 -0.33854E-01 5376 0.144E+00 0.334E-01 DAV: 2 -0.259388981319E+03 0.14553E-02 -0.89218E-03 6144 0.248E-01 0.129E-01 DAV: 3 -0.259388706190E+03 0.27513E-03 -0.13514E-03 5248 0.101E-01 94 F= -.25938871E+03 E0= -.25935237E+03 d E =0.438072E-04 mag= 0.0000 ¾ÍÊÇÕâÀïµÄ94£Æ°¡,OUTCAR ÀïÃæµÄ½á¹ûÊǶà´Î³ÚÔ¥µÄ¶¼ÔÚÀïÃæ°¡£¬¼´Ã¿´Î³ÚÔ¥Ò»¸öÀë×Ó²½¾ÍÓÐÒ»¸öÊä³öÂð£¬Óжà¸öÊä³ö½á¹û×ÔÈ»Õý³£°¡ |

4Â¥2010-05-05 12:15:46
luxia0210
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
GG
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 6476.2
- ºì»¨: 6
- Ìû×Ó: 1497
- ÔÚÏß: 329.7Сʱ
- ³æºÅ: 877190
- ×¢²á: 2009-10-19
- רҵ: ²ÄÁÏÎïÀí»¯Ñ§

5Â¥2010-05-05 12:24:42
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6Â¥2010-05-05 12:35:41













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