Fe2O3 计算DOS 对称性问题请教
请教各位老师，VASP计算Fe2O3的DOS图时，文献中给出的结果都呈现自旋对称Total DOS，例如但是自己计算的时候，为什么结果显示出不对称？是INCAR哪个参数设置问题吗？谢谢！
INCAR 如下
DFT+U Calculation
LDAU = .TRUE. (Activate DFT+U)
LDATYPE=2 (Dudarev; only U-J matters)
LDAUL=2 -1 (Orbitals for each species)
LDAUU=5.30 (U for each species)
LDAUJ=00 (J for each species)
LMAXMIX=4 (Mixing cut-off; 4-d, 6-f)
Global Parameters
ISTART =0 (Read existing wavefunction; if there)
ISPIN =2 (Spin polarised DFT)
ICHARG =2 (Non-self-consistent: GGA/LDA band structures)
LREAL= Auto (Projection operators: automatic)
ENCUT=520 (Cut-off energy for plane wave basis set, in eV)
PREC =Normal (Precision level)
LWAVE= .TRUE. (Write WAVECAR or not)
LCHARG = .TRUE. (Write CHGCAR or not)
ISIF =3 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
Electronic Relaxation
ISMEAR =0 (Gaussian smearing; metals:1)
SIGMA=0.05 (Smearing value in eV; metals:0.2)
NELM =60 (Max electronic SCF steps)
NELMIN =6 (Min electronic SCF steps)
EDIFF=1E-05 (SCF energy convergence; in eV)
# GGA=PS (PBEsol exchange-correlation)
Ionic Relaxation
NSW =100 (Max electronic SCF steps)
IBRION =2 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
EDIFFG = -0.03 (Ionic convergence; eV/AA)
# ISM =2 (Symmetry: 0=none; 2=GGA; 3=hybrids)
MAGMOM = 12*5.0 18*0.6
Iron (III) oxide has four polymorphs: α-Fe2O3 (hematite), β-Fe2O3, γ-Fe2O3 (maghemite) and ε-Fe2O3. They are all ferrimagnetic, which means they all attract to magnets, except for α-Fe2O3 (hematite) which is anti-ferromagnetic. TDOS自旋向下和向上不对称意味着该材料具有磁性，符合实际。 vaspkit 发表于 2021-12-22 10:27
Iron (III) oxide has four polymorphs: α-Fe2O3 (hematite), β-Fe2O3, γ-Fe2O3 (maghemite) and ε-Fe2 ...
老师您好，但是这个计算是以 α-Fe2O3 (hematite)为结构完成结果计算和静态计算的。应该是像文献中呈现自旋对称，不具有磁性才对。不知道是哪里出问题了呢？谢谢！ α-Fe2O3呈反铁磁性，说明计算的总磁矩应为0，但是态密度可以不对称，非磁性材料自旋向下和向上态密度对称。 vaspkit 发表于 2021-12-22 11:07
α-Fe2O3呈反铁磁性，说明计算的总磁矩应为0，但是态密度可以不对称，非磁性材料自旋向下和向上态密度对称 ...
好的 谢谢老师，找到原因了，应该是a-Fe2O3 是反铁磁，所以Fe原子设置MAGMOM时 需要区分正负号。
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