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langren24

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虫号: 1136177

[交流] 【求助】VASP计算体系性能没有f能带电子

求助：用VASP计算SmCo5磁学性质，始终没能出现f能带电子，这是为什么呢？
      求高手指教？

这是我的INCAR文件：文件代码特别是磁学设置有什么问题吗？求高手指教
还有就是MAGMOM的设置，磁矩的大小，哪些原子是自旋向上，哪些原子是自选向下啊？
# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = Sm Co5  (P6/mmm) ~ 947 minimized: C:/Documents and Settings/Administrator/Lb/SmCo5-107255(2001).cif (VASP)

PREC = Accurate
ENCUT = 500.000
  IBRION = -1
   NSW = 0
NELM = 60
  NELMIN = 2
EDIFF = 1.0e-06
  EDIFFG = -0.02
VOSKOWN = 1
  NBLOCK = 1
ALGO = Normal (blocked Davidson)
LSORBIT = .TRUE.
SAXIS = 1 0 0
MAGMOM = 2*0 2 2*0 2 2*0 2 2*0 2 2*0 2 2*0 -2
LDAU = .TRUE.
LDAUTYPE = 1
LDAUL = 2 3
LDAUU = 4.2 7.1
LDAUJ = 0.8 1.1
LMAXMIX = 6
  INIWAV = 1
  ISTART = 0
  ICHARG = 0
LWAVE = .TRUE.
  LCHARG = .TRUE.
ADDGRID = .FALSE.
LVTOT = .TRUE.
LELF = .TRUE.
  ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.16 1.62

[ Last edited by langren24 on 2011-4-7 at 10:20 ]

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1楼 2011-04-07 10:17:55

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langren24

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引用回帖:

Originally posted by howberg at 2011-04-22 18:56:45:
pot    potpaw_GGA pot_GGA  potpaw_PBE potpaw
这是我们所拥有的赝势，有没有f电子，你Vi  一下那个赝势不就看到了?
VRHFIN =U:  [Xe,5d,4f]
这是potpaw_GGA下的U元素的赝势里看到的，说明他有 ...

这是我的赝势文件POTCAR:
VRHFIN =Sm : [core=Xe4]是什么意思啊？是不是没有f电子啊？

POTCAR:
PAW_PBE Sm_3 07Sep2000
11.0000000000000000
parameters from PSCTR are:
VRHFIN =Sm : [core=Xe4]
LEXCH  = PE
EATOM  = 973.0754 eV, 71.5190 Ry

TITEL  = PAW_PBE Sm_3 07Sep2000
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.400 partial core radius
POMASS =  150.360; ZVAL = 11.000 mass and valenz
RCORE  = 2.820 outmost cutoff radius
RWIGS  = 3.000; RWIGS  = 1.588 wigner-seitz radius (au A)
ENMAX  =  182.035; ENMIN  =  136.526 eV
RCLOC  = 2.413 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  290.851
DEXC = -.079
RMAX = 3.417 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.877 radius for radial grids
QCUT = -3.658; QGAM = 7.316 optimization parameters