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weiwei128

金虫 (小有名气)

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虫号: 468243

[交流] 【求助】vasp反铁磁和铁磁计算

版友们好，我想计算体系的AFM和FM磁性，过程是这样：
1. 关闭自旋，对含磁性原子的体系进行优化，得到最优结构；
2. 对磁性原子设置磁矩，打开自旋，分别进行AFM和FM计算。
  现在出现的是问题：AFM计算得到的结果是FM（两个磁性原子的磁矩都是正值），而FM计算得到的结果却是一个为正值，一个是接近0的负值。这是什么原因引起的？求指点。下面是我的INCAR和POSCAR文件：
======================
                  INCAR文件
NWRITE =    1
PREC =    A
ISTART =    0
ICHARG =    2
ISPIN  =    2
MAGMOM =  102*0 1*3 1*3  2*0
#  LNONCOLLINEAR = F
#  LSORBIT =    F
#  INIWAV =    1
#  LASPH  =    F
#  METAGGA=    F

# Electronic Relaxation 1

ENCUT  =  400.0 eV
#  ENINI  =  400.0
NELM =    60
NELMIN=  6
NELMDL= -4
EDIFF  = 1E-5                #
LREAL  =    .F
#  LCOMPAT=    F
#  LREAL_COMPAT= F
#  GGA_COMPAT  = T
#  VOSKOWN=    1
#  ROPT = 0.00000 0.00000 0.
#  NBANDS =  128
#  IALGO  =    38
# GGA=91
ALGO = V
#  LDIAG  =    T

# PAW control tag, page 80
# LMAXPAW    = -1
  LMAXMIX = 4
# ENAUG  =  605.4 eV
  ADDGRID = T

# Ionic relaxation
EDIFFG = -0.02                #
NSW = 0
#  NBLOCK =    1
#  KBLOCK = 100
IBRION =    -1
ISIF =    2
POTIM  = 0.1
#  TEBEG  = 0.0;
#  TEEND  = 0.0
#  SMASS  =  -3.00
#  PSTRESS= 0.0



# POMASS =  52.00 65.39 16.00
# ZVAL = 6.00 12.00  6.00
# RWIGS  = 1.00  1.00  1.00
# NUPDOWN=    0 #for AFM?

DOS related values:

# EMIN = -10.00
# EMAX =  15
#  NEDOS = 800
ISMEAR = 0
SIGMA  = 0.01


#  Mixing tag  page 73 on manual
#  IMIX =    4
AMIX    = 0.20
BMIX    = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
MAXMIX=    40
#  AMIN    = 0.10
#  WC =       1000
#  INIMIX=    1
#  MIXPRE=    1


# Write flags
LWAVE  =    T
LCHARG =    T
LORBIT =    12
#  LVTOT  =    F
#  LELF =    F
===========分割线============
               POSCAR文件
random
1.00000000000000
   8.3497551561763235 -0.3253881470543290 1.0753323205158229
   0.0000000000000000 9.7543684019009262 3.2766440598472211
   0.0000000000000000 0.0000000000000000 13.1389999389648438
  36  54 6 6 2 2
Direct
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