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sandwraith

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LDA+U ³ö´íÐÅÏ¢

INCAR:

PREC = Accurate
ENCUT =540.0
EDIFF = 1e-5
IBRION = 2
ISIF = 3
NSW = 100
ISMEAR = -5 ; SIGMA = 0.20
POTIM = 0.100
#No writing charge density and wavefunction
LREAL = AUTO
LCHARG = .FALSE.
LWAVE = .FALSE.
#Target Pressure
PSTRESS = 0
#Finer optimization
EDIFFG = 2e-4
#LSDA+U
LDAU = .TRUE.
LDAUL = 2
LDAUU = 8.727
LDAUJ = 0

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Error reading item 'LDAUL' from file INCAR.
Error code was IERR=            0  Found N=            1  data items
Error reading item 'LDAUU' from file INCAR.
Error code was IERR=            0  Found N=            1  data items
Error reading item 'LDAUJ' from file INCAR.
Error code was IERR=            0  Found N=            1  data items

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[ Last edited by sandwraith on 2010-1-17 at 13:43 ]
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wangyujia

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2Â¥2010-01-16 21:02:48
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wangyujia

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fegg7502(½ð±Ò+2,VIP+0):thank you very much! 1-17 17:52
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LDAU = .TRUE.
LDAUL = -1 -1 2
LDAUU = 0 0 8.727
LDAUJ = 0 0 0
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3Â¥2010-01-16 21:05:51
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bingmou

½ð³æ (ÖøÃûдÊÖ)

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sandwraith(½ð±Ò+5,VIP+0):¶àл£¬¿´ÊÖ²áʱºòºóÃæÌá¹ýÕâ¸ö£¬ÎÒµ±Ê±Ã»¿´Ã÷°× 1-17 13:03
fegg7502(½ð±Ò+1,VIP+0):thank you very much! 1-17 17:52
LDAULÊÇÖ¸¶¨ÒªÔÙÄĸöl¹ìµÀ¼ÓÉÏU£¬¶øÇÒÊǶÔÓ¦ÔªËØµÄ¡£ÄãÏÖÔÚ¾ÍÖ»¸øÒ»¸ö2£¨±íʾd¹ìµÀ£©£¬VASP²»ÖªµÀÄãÒª¼ÓÔÚÄĸöÔªËØÉÏ¡£ËäÈ»OºÍH¶¼Ã»ÓÐd¹ìµÀ£¬µ«ÊÇVASP²¢²»»á×Ô¶¯Ñ°ÕÒ¡£
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LDAUL = 2 -1 -1
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4Â¥2010-01-16 21:09:46
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sandwraith

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fegg7502(½ð±Ò+1,VIP+0):thank you very much! 1-17 17:52
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5Â¥2010-01-17 13:39:43
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