| 查看: 1729 | 回复: 3 | ||||
Zhiwuren铁杆木虫 (著名写手)
|
[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 |
回复此楼» 收录本帖的淘帖专辑推荐
 八龙尊者 |
» 猜你喜欢
08工学调剂
已经有17人回复
-
340求调剂
已经有4人回复
-
311求调剂
已经有3人回复
-
0805 316求调剂
已经有5人回复
-
食品专硕 一志愿双一流 328
已经有4人回复
-
材料调剂
已经有6人回复
-
300分，材料，求调剂，英一数二
已经有5人回复
-
求调剂，一志愿:南京航空航天大学大学 ，080500材料科学与工程学硕，总分289分
已经有5人回复
-
085600材料与化工调剂
已经有13人回复
-
材料与化工考研调剂
已经有7人回复
» 本主题相关价值贴推荐，对您同样有帮助:
| 好 ！ |
2楼2015-11-16 21:50:17
jimsmart
捐助贵宾 (职业作家)
- 应助: 109 (高中生)
- 贵宾: 0.2
- 金币: 3583.7
- 散金: 100
- 红花: 5
- 帖子: 3110
- 在线: 568.1小时
- 虫号: 57301
- 注册: 2005-01-29
- 性别: GG
- 专业: 光谱分析
3楼2015-11-17 08:10:50
| 祝福 |
4楼2015-11-17 08:24:59
