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langren24
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
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- ÔÚÏß: 96.4Сʱ
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langren24(½ð±Ò+1): 2011-09-04 17:13:27
langren24(½ð±Ò+1): 2011-09-04 17:13:30
zzy870720z(½ð±Ò+1): ллÌÖÂÛ 2011-09-05 08:39:48
langren24(½ð±Ò+1): 2011-09-04 17:13:27
langren24(½ð±Ò+1): 2011-09-04 17:13:30
zzy870720z(½ð±Ò+1): ллÌÖÂÛ 2011-09-05 08:39:48
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1. spin-orbitµÄ²ÎÊý£º LSORBIT = .TRUE. SAXIS = s_x s_y s_z (quantisation axis for spin) 2. ¡°ÔÚ´ò¿ªspin-orbitÖ®ºó£¬ºÃÏñKµã»á·¢Éú±ä»¯£¬´Ó¶øµ¼Ö¼ÆËã×ÜÊÇʧ°Ü£¬ÓÐʲô·½·¨À´¹Ì¶¨KµãÄØ£¿¡± ÊÇʲôÒâ˼£¿ |
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¡°ÏȽøÐй²Ïß»òÕß·Ç´ÅÇé¿öµÄscf¼ÆË㣬µÃµ½²¨º¯ÊýºÍµçºÉÃܶȣ¬È»ºó½øÐзÇ×ÔÇ¢¼ÆËãµÄʱºòÉèÖÃÁ¿×ÓÖáSAXISºÍÔ×Ӵžط½Ïò£¬¿ÉÒÔд¸ö½Å±¾£¬ÒÔÔ×Ӵžط½ÏòÓëÁ¿×ÓÖá¼Ð½ÇΪ±äÁ¿¡£×¢ÒâNBANDSÒª±äΪ¹²ÏßÇé¿öϵÄÁ½±¶¡£ ͬÊÂÓÉÓÚ´ò¿ª×ÔÐý¹ìµÀʱºòKµã»á·¢Éú±ä»¯£¬¿ÉÓÃÈçÏ·½·¨½â¾ö£¬ÀûÓôò¿ªÐý¹ìñîºÏÉú³ÉµÄIBZKPT£¬¿½±´ÎªKPOINTS£¬ÖØÐ½øÐÐscf¼ÆË㣬´ËʱÔÙ½øÐзÇ×ÔǢʱ£¬KPOINTS±£³Ö²»±ä¡£ ¡± ÕâÊÇСľ³æµÄÌû×ÓÉÏÓÐλ´óϺ˵µÄ¡£ ²»ÖªÄãÓÐûÓÐÓÃspin-orbit¼ÆËã³É¹¦¹ýµÄʵÀý°¡£¬ÎÒÏÖÔÚ×ÜÊǼÆËãʧ°Ü£¬ÓÐûÓÐINCARÎļþ¿ÉÒÔÌù³öÀ´¿´Ò»Ï°¡£¿·Ç³£¸Ðл£¡ |
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uuv2010
ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)
- 1STÇ¿Ìû: 6
- Ó¦Öú: 160 (¸ßÖÐÉú)
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6Â¥2011-09-04 17:11:30
langren24
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- ÔÚÏß: 96.4Сʱ
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- ×¢²á: 2010-11-01
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VASP°ïÖúÎĵµÖÐ6.61.2ÖÐÓÐÕâôһ¶Î»°£º "Be very careful with symmetry. We recommend to switch off symmetry (ISYM=0) altogether, when spin orbit coupling is selected. Often the k-point set changes from one to the other spin orientation, worsening the transferability of the results (also the WAVECAR file can not be reread properly if the number of k-points changes). Additionally VASP.4.6 (and all older versions) had a bug in the symmetrisation of magnetic fields (fixed only VASP.4.6.23)." |
7Â¥2011-09-04 17:16:34













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