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Zhiwuren鐵桿木蟲 (著名寫手)
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[交流]
關(guān)于Fe2O3磁矩計(jì)算
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本人初學(xué)vasp計(jì)算，參照源資培訓(xùn)的教程做例子Fe2O3，算出來Fe2O3總沒磁矩，請(qǐng)各位蟲友幫忙找找原因： 教程里Fe2O3磁矩4.0266μB 晶胞優(yōu)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元素的贗勢(shì)paw_PBE的標(biāo)準(zhǔn)贗勢(shì) 結(jié)果： OSZICAR最后兩個(gè)循環(huán) 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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