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Zhiwuren

铁杆木虫 (著名写手)

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虫号: 816914
注册: 2009-07-27
性别: GG
专业: 半导体科学与信息器件

[交流] 关于Fe2O3磁矩计算

本人初学vasp计算，参照源资培训的教程做例子Fe2O3，算出来Fe2O3总没磁矩，请各位虫友帮忙找找原因：
教程里Fe2O3磁矩4.0266μB
晶胞优化：
INCAR
SYSTEM =Fe2O3-ferromagnetic
ISTART=0
ICHARG=2
PREC=Normal
LREAL =.F.
ENCUT=400 eV
ISPIN = 2
VOSKOWN=1
NELM    = 60
EDIFF = 0.1E-4
LCHARG = .F.
LWAVE = .F.
ISMEAR = 0
SIGMA = 0.2
ALGO = Normal
NPAR = 4
IBRION =  2
ISIF=2
NSW       =100
POTIM = 0.5
EDIFFG =-0.05

POSCAR:
(Fe2 O3)10 (P1)~(VASP)
1.00000000000000
   4.156676065554936    1.620214799067537    3.097209888096912
   0.000000000000000    4.461283661579334    3.097209888096912
   0.000000000000000    0.000000000000000    5.431000000000001
Fe O
4    6
Direct
   0.0999999999999995 0.0999999999999995 0.0999999999999994
   0.4000000000000006 0.4000000000000006 0.4000000000000006
   0.9000000000000007 0.9000000000000006 0.9000000000000004
   0.5999999999999998 0.5999999999999995 0.5999999999999992
   0.6999999999999998 0.8000000000000003 0.2499999999999998
   0.2500000000000000 0.6999999999999998 0.8000000000000002
   0.8000000000000005 0.2499999999999998 0.6999999999999997
   0.3000000000000003 0.1999999999999998 0.7500000000000002
   0.7500000000000002 0.3000000000000002 0.1999999999999997
   0.1999999999999998 0.7500000000000002 0.2999999999999999

KPOINTS:
Automatic mesh
0
Gamma
4 4 4
0. 0.  0.

POTCAR
Fe元素和 O元素的赝势paw_PBE的标准赝势

结果：
OSZICAR最后两个循环
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.731082676058E+02 0.19619E-04 -0.42203E+00  2496 0.938E+00 0.558E-01
DAV: 2 -0.731159647897E+02 -0.76972E-02 -0.80799E-02  3056 0.192E+00 0.279E-01
DAV: 3 -0.731163677408E+02 -0.40295E-03 -0.17243E-03  3456 0.461E-01 0.188E-01
DAV: 4 -0.731167209397E+02 -0.35320E-03 -0.55005E-04  3928 0.387E-01 0.156E-01
DAV: 5 -0.731170755204E+02 -0.35458E-03 -0.34689E-04  3464 0.238E-01 0.265E-01
DAV: 6 -0.731167837047E+02 0.29182E-03 -0.86456E-05  2920 0.104E-01 0.178E-01
DAV: 7 -0.731166933628E+02 0.90342E-04 -0.76034E-05  2400 0.124E-01 0.466E-02
DAV: 8 -0.731167644311E+02 -0.71068E-04 -0.39392E-05  1944 0.862E-02 0.461E-02
DAV: 9 -0.731167541826E+02 0.10249E-04 -0.11261E-05  1368 0.424E-02 0.881E-03
DAV:  10 -0.731167598605E+02 -0.56779E-05 -0.97831E-06  1320 0.235E-02
9 F= -.73116760E+02 E0= -.72927249E+02  d E =-.848053E-02  mag=    0.0037
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.731128942625E+02 0.38599E-02 -0.31129E+00  2496 0.805E+00 0.473E-01
DAV: 2 -0.731184774520E+02 -0.55832E-02 -0.57992E-02  3008 0.160E+00 0.235E-01
DAV: 3 -0.731187792970E+02 -0.30185E-03 -0.11265E-03  3424 0.301E-01 0.146E-01
DAV: 4 -0.731191244433E+02 -0.34515E-03 -0.37628E-04  3840 0.288E-01 0.969E-02
DAV: 5 -0.731191269090E+02 -0.24657E-05 -0.21397E-04  3408 0.227E-01 0.841E-02
DAV: 6 -0.731191633966E+02 -0.36488E-04 -0.29301E-05  1888 0.429E-02 0.128E-01
DAV: 7 -0.731190676768E+02 0.95720E-04 -0.20801E-05  1752 0.596E-02 0.564E-02
DAV: 8 -0.731190864257E+02 -0.18749E-04 -0.82040E-06  1352 0.283E-02 0.118E-02
DAV: 9 -0.731190941587E+02 -0.77330E-05 -0.61010E-06  1296 0.266E-02
  10 F= -.73119094E+02 E0= -.72926546E+02  d E =-.108148E-01  mag=    0.0024

OUTCAR:
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy TOTEN  =    -73.11909416 eV

  energy  without entropy=    -72.73399807  energy(sigma->0) =    -72.92654611

d Force = 0.2320844E-02[ 0.263E-03, 0.438E-02]  d Energy = 0.2334298E-02-0.135E-04
d Force = 0.7040524E+01[ 0.679E+01, 0.729E+01]  d Ewald  = 0.7039883E+01 0.641E-03

reached required accuracy - stopping structural energy minimisation
   LOOP+:  cpu time 16.90: real time 17.12
4ORBIT:  cpu time 0.00: real time 0.00

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