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INCAR: SYSTEM =V bulk

Startparameter for this Run:

   NWRITE =      1;   LPETIM=F    write-flag & time

   ISTART =      0    job   : 0-new  1-cont  2-samecu

   LWAVE = .FALSE.

  

Electronic Relaxation 1

   EDIFFG = .1E-4

   EDIFF  = .1E-2

   PREC   = Accurate

DOS related values:

   ISMEAR = -5

   SIGMA = 0.5

Electronic Relaxation 2

   #IALGO  =  48    algorithm

   #ENCUT = 300

   IBRION = 2

   POTIM = 0.25

   NSW = 100

   ISIF = 2

   LDAU  =.TRUE.

   LDAUtype = 2

   LDAUL = 2 -1

   LDADU = 7.470 0

   LDAUJ = 0.989 0

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gump_813

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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-06-12 23:14:28
EDIFF Ì«´óÁ˰ɡ£ ¿ÉÄÜÊÇEDIFFºÍEDIFFGµÄÖµ²»Ð¡ÐÄд·´ÁË¡£
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xiaoyaobeiji

гæ (СÓÐÃûÆø)

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3Â¥: Originally posted by gump_813 at 2013-06-12 09:39:58
EDIFF Ì«´óÁ˰ɡ£ ¿ÉÄÜÊÇEDIFFºÍEDIFFGµÄÖµ²»Ð¡ÐÄд·´ÁË¡£

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