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gloryshine

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10Â¥: Originally posted by jpchou at 2015-04-04 21:19:23
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11Â¥2015-04-05 13:27:53
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jpchou

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11Â¥: Originally posted by gloryshine at 2015-04-05 13:27:53
ÄúÄÜ·ñÔÙ¾ßÌå˵һÏ£¬ÔõÑù¼ÆËãspinplarized bandstructureÂð£¿

ÏÖÔÚ¼ÈÈ»ÉèÖÃÁËLNONCOLLINEAR=T, ×îááÔÚ OUTCAR ƒÈ¿´µ½µÄÒ»¶¨ÊÇ ISPIN=1,ÄÇôEIGENVALµÄ½á¹ûÖ»ÓÐÒ»ÁУ¬ÎÒ×Ô¼º²é¿´Ò²ÊÇÖ»ÓÐÒ»ÁУ¬ÄÇÔõÑù»­³ö×ÔÐý¼« ...

ÈôÖ»ÊÇÒª×ö spin-polarized ÏàêPÓ‹Ëã (SCF, non-SCF, band structure, DOS.....)
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12Â¥2015-04-05 18:53:20
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gloryshine

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