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ÔËÐл·¾³£ºvasp5.2.12 ºÍ5.3.3Á½¸ö°æ±¾ ÐèÒª¼ÆËã·¶µÂ»ªÐÞÕý£¬ÐèÒªÒýÈëvdW-DT(optB86)¡£ ØÍÊÆÊ¹ÓõÄÊÇ£ºPBE ¼´ÔÚINCARÖмÓÈ룺 #optB86 GGA = MK PARAM1 = 0.1234 PARAM2 = 1.0000 LUSE_VDW = .TRUE. AGGAC = 0.0000 ×îºóÔËÐгöÏÖ´íÎ󣺴íÎóÏÔʾΪ ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DESATURATE: out of range -5.551115123125783E-017 ´íÎóÏÔʾΪ£ºDESATURATE: out of range -5.551115123125783E-017 ÇóÖúÔÒòÔÚÄÄÀ£¡°ï°ï棬ÕÒÁ˺ܾõÄÔÒò |
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yu1425404417
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- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 5669.5
- ºì»¨: 4
- Ìû×Ó: 515
- ÔÚÏß: 33.5Сʱ
- ³æºÅ: 3339500
- ×¢²á: 2014-07-25
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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3Â¥2017-12-17 15:33:52
ǰÌïÇì´Î
ľ³æ (ÖøÃûдÊÖ)
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- Ìû×Ó: 1344
- ÔÚÏß: 455.2Сʱ
- ³æºÅ: 1985685
- ×¢²á: 2012-09-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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yu1425404417(ÂþÌìÆ®Ñ©´ú·¢): ½ð±Ò+5, лл½»Á÷ 2017-12-16 21:56:36
| This method is available since the 5.2.12.26May2011 version of VASP for the calculation of total energies and forces. The stress calculation for the cell optimisation (ISIF=3) is available since the VASP 5.2.12.11Nov2011 version for spin unpolarised systems and VASP 5.3.1 for spin polarised systems. |

2Â¥2017-12-16 14:12:45
emilyoyang
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 232 (´óѧÉú)
- ½ð±Ò: 4340.4
- ºì»¨: 42
- Ìû×Ó: 667
- ÔÚÏß: 189.9Сʱ
- ³æºÅ: 1630291
- ×¢²á: 2012-02-20
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2017-12-18 05:03:17
yu1425404417
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 5669.5
- ºì»¨: 4
- Ìû×Ó: 515
- ÔÚÏß: 33.5Сʱ
- ³æºÅ: 3339500
- ×¢²á: 2014-07-25
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

5Â¥2017-12-18 22:41:45













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