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- ºì»¨: 6
- Ìû×Ó: 792
- ÔÚÏß: 556.3Сʱ
- ³æºÅ: 250077
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3Â¥2013-01-31 21:31:23
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- ÔÚÏß: 95.8Сʱ
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7Â¥2014-02-23 12:47:59
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8Â¥2014-02-23 12:59:47
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- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 94.9
- ºì»¨: 1
- Ìû×Ó: 29
- ÔÚÏß: 95.8Сʱ
- ³æºÅ: 1599165
- ×¢²á: 2012-02-04
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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ͬѧ£¬ÔÚÂð¡£ VASP ×öpartial charge ¼ÆËãʱºò¡£ ¿ÉÒÔͨ¹ý»ÄÜ´øµÄKPOINTS£¬È¥Ö¸¶¨Ä³ÌõÄÜ´ø£¬Ä³¸ökµãÂð? ΪʲôÎÒ¾õµÃÎÒÓÃKPOINTSÈ¥Ö¸¶¨ÄÜ´ø£¬ºÃÏñ²»Æð×÷ÓᣠËüʵ¼Ê¼ÆËãÖÐÒÀÈ»×Ô¶¯ÓÃÁË×ÔÇ¢ÖеÄKµãÄØ£¿ ллÀ²£¡ |

9Â¥2014-02-24 22:45:18
goodluck1982
Ìú³æ (³õÈëÎÄ̳)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 821.3
- ºì»¨: 1
- Ìû×Ó: 42
- ÔÚÏß: 16.6Сʱ
- ³æºÅ: 444269
- ×¢²á: 2007-10-27
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¿ÉÄÜÊÇËãÄÜ´øÊ± CHGCAR ÎļþÓÃÂÒÁË¡£ ºóÀ´Öظ´ÁËÒ»±é£¬ËãÄÜ´øÊ±Ê¹ÓÃÏàͬµÄ scf ÊÕÁ²ºóµÄCHGCAR£¬×îºóºó (1) µÃµ½µÄ PARCHG.0004.0082 ºÍ £¨2£©µÃµ½µÄ PARCHG.0004.0001 ²î±ð²»´óÁË£¬²»¹ý»¹ÊÇÓÐÊýÖµÎó²î£¬ÔÚСÊýµãºóËÄÎåλ×óÓÒ£¬±È PARCHG.0004.0082 ºÍ PARCHG.0004.0083 ¼äµÄ²î±ðÉÔ´ó¡£ ²»¹ý£¬82 ºÍ 83 Ã÷Ã÷ÊÇͬһ¸ökµã£¬Ëã³öÀ´È´²»ÍêȫһÑù£¬ÈÃÈ˾õµÃ²»Ë¬¡£ |
2Â¥2013-01-31 18:11:12
goodluck1982
Ìú³æ (³õÈëÎÄ̳)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 821.3
- ºì»¨: 1
- Ìû×Ó: 42
- ÔÚÏß: 16.6Сʱ
- ³æºÅ: 444269
- ×¢²á: 2007-10-27
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
4Â¥2013-02-02 17:08:37
highpeter
½ð³æ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 952.1
- Ìû×Ó: 43
- ÔÚÏß: 113Сʱ
- ³æºÅ: 898205
- ×¢²á: 2009-11-09
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
5Â¥2013-10-07 21:27:00
highpeter
½ð³æ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 952.1
- Ìû×Ó: 43
- ÔÚÏß: 113Сʱ
- ³æºÅ: 898205
- ×¢²á: 2009-11-09
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
6Â¥2013-10-07 21:38:41
highpeter
½ð³æ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 952.1
- Ìû×Ó: 43
- ÔÚÏß: 113Сʱ
- ³æºÅ: 898205
- ×¢²á: 2009-11-09
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
10Â¥2014-02-26 12:27:00














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