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2Â¥2017-02-26 14:27:39
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
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1.Band??????????????????§à??????????????????????????????? > ????? band ???¦Ì????????o?? band ?????? ???? NBANDS ??????? 2.?§à???????¡¤???????????????????????????¡¤???? > ¡¤???????? |
3Â¥2017-02-26 18:17:51
4Â¥2017-02-28 15:44:52
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5Â¥2017-02-28 16:09:55
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
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ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
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- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
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- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
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1?????§á???VASP??????§Û???NBANDS?????????????§Ú????????NBANDS?????????? NBANDS = NELECT / 2 + NIONS / 2?????????????? = 0.6 * NELECT + NMAG???????????? ?????????????????????NIONS??NMAG??????????????????????????????????????‰^ > ??????? NIONS ?? NMAG ?K???? INCAR ???? ?@?????e???????? number of ions ??? number of magnetization ????????? NBANDS ??????????? (NIONS) ??? NMAG (?????) ???? 2??????????§Ó??NELECT???????????????????????Ñö?? ??Usually you should not set this line -- the number of electrons is determined automatically from POTCAR (ZVAL of the element) and POSCAR (number of the atoms of the respective atom type).?? ????????????????????????????????????????????????NBANDS?????????? > ?????§Ö? POTCAR??????? ?????@?? POTCAR ?????§Ö? valence electron ???? ???O????????????e?? n ?w?c m ?w ???@?????? POTCAR ?????§µ????O??e?? x ?c y ??????????? n*x + m*y 3?????????????????????????NBANDS????????????????§Ø??????????????????????¦Ê????????????????NBANDS??? > VASP ?????????????????Q?? NBANDS ????????r??????\???????NBANDS ????????????O?? ??????§»???????r ?????F???????????? ?????????? NBANDS |
6Â¥2017-02-28 18:20:04














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