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wei.ji

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ghzhong(½ð±Ò+2):лл²ÎÓë
ghzhong(½ð±Ò+1): 2010-05-21 02:15:30
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Originally posted by guifan at 2010-04-22 18:49:19:
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http://sim.phys.ruc.edu.cn
11Â¥2010-04-23 22:45:01
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wo8165827

½ð³æ (СÓÐÃûÆø)

ghzhong(½ð±Ò+1): 2010-05-21 02:15:40
·ÇÏßÐÔ´ÅÐԵ͍ÒåºÜÄѰ¡¡£¶¥Ï£¬ÎÒÏë¼ÆËã´Å¾§¸÷ÏòÒìÐÔÄÜ£¬Ò²ÒªÓõ½·ÇÏßÐÔµÄ

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È»ºóINCARÀïÉèÖóÉÈçÏÂÐÎʽ£º
LNONCOLLINEAR=.True.
LSORBIT=.True.
SAXIS = # please give the spin quantization axis here, like 0 0 1 for the z-axis)
MAGMOM= # please give a triplet of numbers for each atom here, and please have a look at the manual (chapter non-collinear calculations and spin-orbit tag) on how the direction of the magnetic moments has to be defined with respect to the spin-quantization axis)
LORBMOM=.True.
ISYM= -1

it makes absolutely NO SENSE to set ISPIN=2 (up and down) for non-clollinear runs, therfore this tag is ignored when it s read from INCAR
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12Â¥2010-04-24 09:00:00
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ikea1984

½ð³æ (СÓÐÃûÆø)

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ghzhong(½ð±Ò+2):лл²ÎÓë
½ö½øÐÐNoncollinear¼ÆËã²»ÐèÒªÖ¸¶¨LSORBIT=T
13Â¥2011-06-08 01:14:15
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¡ï
ghzhong(½ð±Ò+2): лл²ÎÓë
ÒýÓûØÌû:
17178132Â¥: Originally posted by ghzhong at 2009-12-05 08:50:56
Çë½Ì³æÓÑ£º

ÎÒÏë×öÒ»¸öÌåϵµÄ·Ç¹²Ïß´ÅÐÔ£¨´ÅÐÔÔ­×ÓÊÇzig£­zagÁ´×´ÅÅÁУ©£¬¿´¿´´Å½á¹¹ÔõôÑù£¬±ÈÈ磺ÿ¸öÔ­×ÓÔÚxyz·½ÏòÉϵÄͶӰ´Å¾Ø£¨º¬·½Ïò£«£­£©¡¢´Î¸÷ÏòÒìÐԵȡ£ÕâʱÎÒÔÚINCARÖÐÖ»ÉèÖ÷ǹ²Ïß²ÎÊý¿ª¹ØÄܵõ½ÕâЩ ...

14Â¥2012-07-12 21:19:41
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anatta1

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

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ghzhong(½ð±Ò+2): лл²ÎÓë
Ëͺ컨һ¶ä
ÒýÓûØÌû:
5Â¥: Originally posted by wo8165827 at 2010-03-15 15:12:59
1£º¼ÆËã·Ç¹²ÐÔ´ÅÐÔ¼ÆË㣬Ê×ÏÈÒªÖØÐ±àÒëÏ£֣Á£Ó£Ð¡£½«MakefileÀïµÄ-DNGXhalf ºÍ -DNGZhalfÈ¥µô¡£

2£º add the following lines to INCAR
LNONCOLLINEAR=.True.
LSORBIT=.True.
SAXIS = # please give the ...

MakefileÔõô¸Ä£¿£¿£¿£¿
15Â¥2013-10-25 15:36:53
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heechao

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
ghzhong(½ð±Ò+2): лл²ÎÓë
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-09-30 16:58:15
ÒýÓûØÌû:
15Â¥: Originally posted by anatta1 at 2013-10-25 15:36:53
MakefileÔõô¸Ä£¿£¿£¿£¿...

http://muchong.com/bbs/viewthread.php?tid=2177790&fpage=1
16Â¥2014-09-25 12:17:52
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smc_lucky

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