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dwd0826

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


[½»Á÷] GGA+UËã³öDOSͼ·ÖÎö

×î½üËãÁËÏÂÁ½ÖÖ²»Í¬µÄMnO2µÄTDOS£¬ÈçÏÂ:


±È½Ï²»½âµÄÊÇ£¬Á½ÖֽṹËã³öÀ´¶¼Îªµ¼Ì壿¶øMnO2°´ÎÄÏ×Ϊ°ëµ¼Ì壬ÈçÏÂͼ£º

²»ÖªÊÇÎҵķÖÎöÓÐÎó»¹ÊǼÆËãÎÊÌ⣿Çó½â´ð¡£ÒÔÏÂΪDOSµÄINCAR£º
--------------------------------------
Start parameter for this run:
-----------------------------------------
   ISTART = 1
   ICHARG = 11

------------------------------------------
Electronic Relaxation:
------------------------------------------
   LREAL  = F
   PREC   = A            precision:Medium/High/Low
   ENCUT = 520
   EDIFF  = 1e-4              converge criterion: default=1e-4
   EDIFFG = -0.02
   MAXMIX = 50
#  ALGO  = N
   NELM = 300
   NELMIN = 5                 the minimum number of electronic SC steps
   IBRION = -1
   NSW    = 0
   ISIF   = 0
   ISYM   = 2                 symmetry (2-PAW on, 1-US-PP's on, 0-off)
   GGA    = PE                Perdew-Wang 91
   LORBIT = 11
   ISPIN = 2
   MAGMOM = n*4 m*0
--------------------------------------------
Output Control:
--------------------------------------------
   LWAVE  = .FALSE.
   LCHARG = .FALSE.
!   LVTOT  = .TRUE.
   NWRITE = 2
--------------------------------------------
DOS Related:
--------------------------------------------
   ISMEAR = -5
   LDAU = .TRUE.   £¡Switches on the L(S)DA+U.
   LDAUTYPE = 2    £¡1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)
   LDAUL = 2 -1
   LDAUU =3.9 0
   LDAUJ =0 0
   LDAUPRINT = 2
!   EMIN = -10
!   EMAX = 6
!   NEDOS = 3001

[ Last edited by dwd0826 on 2012-7-25 at 09:42 ]
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dwd0826

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
12Â¥: Originally posted by ConyÅ®º¢ at 2013-12-12 22:23:20
ÄúºÃ£¡ÕâÊÇÎÒ×ö³öÀ´µÄ½ðºìʯMnO2µÄ̬ÃܶÈͼºÃÆæ¹Ö¡£ ÓÃvaspËãµÄ£¬LDA+U, U=6.7 J=1.2,Ëã³öÀ´ÔÙÓÃvasp_band¼õÈ¥·ÑÃ×ÄÜ£¬ÔÙ»­Í¼£¬ÕâÑùµÄ³öÀ´µÄͼ 0´¦ÊÇ·ÑÃ×ÄÜÂ𣿿ÉÊÇÔÚ0µÄλÖÃûÓмä϶¡£ ´òÈÅÄúÁË£¡

¿´ÁËÏÂÄãµÄINCAR£¬Ö÷ÒªÎÊÌâ³öÔÚÒÔÏÂËĸö²ÎÊýÉÏ
LDAUTYDE=4
LDAUL=-1 -1 -1 -1 2 2
LDAUU=0 0 0 0 6.7 6.7
LDAUJ=0 0 0 0 1.2 1.2
Ê×ÏÈ£¬JµÄÖµµÄÒâÒåÓëLDAUTYPEÓйصġ£µ±LDAUTYPEΪ2ʱ£¬U-JµÄ²îÖµ²ÅÓÐÓÐÒâÒ壬¼´ÓÐЧµÄU²ÎÊý¡£Òò´Ë½¨ÒéLDAUTYDE=2
µÚ¶þ¾ÍÊÇLDAUL£¬ÕâÀïÊÇÕë¶ÔPOTCARµ±ÖеÄÔªËØÖÖÀà½øÐÐÉèÖã¬ÈçÄãINCARµ±ÖеÄÉèÖã¬POTCAR˳ÐòΪO¡¢Mn£¬
LDAUL=-1 2
LDAUU=0 3.9
LDAUJ=0 0
ÆäÖÐUÓëJÖµÊǸù¾ÝÖî¶àÒÑÓÐÎÄÏ×ÖÐȡֵ£¬
Phys. Chem. Chem. Phys., 2013, 15, 9075.
Phys. Rev. Lett., 96, 116405.
Phys. Rev. B, 75, 195128.
Chem. Mater., 24, 3943.
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13Â¥2013-12-13 20:49:51
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dwd0826

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2Â¥2012-07-25 10:11:20
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itpfeng

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quby7503

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dwd0826: ½ð±Ò+1, thx for your guidance£¡ 2012-07-26 08:36:41
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