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各位老师好！我想求助一下我DOS计算一直不收敛的问题。我是计算的钴铁氧体以及Co3O4，而且两者的结构优化都是已经完成收敛了的。
我先用两个的CONTCAR结构去做DOS计算，但是一直不收敛，我认为是磁矩问题，后面我是重新把CONTCAR加上了LORBIT=11后重新得到磁矩再进行DOS计算。但是仍然不收敛。采取的措施包括提高了计算精度，ALGO=Normal，以及添加了AMIX。此外，我先是用的ISMEAR=-5,无SIGMA的组合，不收敛后改为了ISMEAR=0/SIGMA=0.05的组合，仍然没有发生收敛。下面是我的INCAR文件。还请各位老师进行解答。谢谢谢谢~
DFT-D3 Correction
IVDW = 12 (DFT-D3 method of method with no damping)
# DFT+U settings
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 2 -1
LDAUU = 5.3 3.3 0
LDAUJ = 0 0 0
Global Parameters
ISTART = 0 (Read existing wavefunction; if there)
INIWAV = 1
ISPIN = 2 (Spin polarised DFT)
ICHARG = 2 (Non-self-consistent: GGA/LDA band structures)
LREAL = Auto (Projection operators: automatic)
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
PREC = Normal (Precision level)
LWAVE = .FALSE. (Write WAVECAR or not)
LCHARG = .FALSE. (Write CHGCAR or not)
ADDGRID= .FALSE. (Increase grid; helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE. (Real space distribution; supercells)
NPAR = 4 (Max is no. nodes; don't set for hybrids)
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1 (Medium-level output)
ISYM = 0
# KPAR = 2 (Divides k-grid into separate groups)
# NGX = 500 (FFT grid mesh density for nice charge/potential plots)
# NGY = 500 (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500 (FFT grid mesh density for nice charge/potential plots)
ISIF = 2 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
Electronic Relaxation
ISMEAR = 0 (Gaussian smearing; metals:1)
SIGMA = 0.05
NELM = 200 (Max electronic SCF steps)
ALGO = Normal (Davidson and RMM-DIIS)
NELMIN = 2 (Min electronic SCF steps)
EDIFF = 1E-07 (SCF energy convergence; in eV)
GGA = RP (PBEsol exchange-correlation)
Ionic Relaxation
NSW = 0 (Max electronic SCF steps)
IBRION = -1 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
EDIFFG = -0.03 (Ionic convergence; eV/AA)
# Magnetic moment settings
MAGMOM = 4.367 4.348 4.34 3.939 4.329 4.334 3.696 4.381 2.927 3.621 \
4.36 4.358 4.15 3.87 4.33 4.393 3.707 4.371 4.347 4.155 \
2.712 2.704 -2.393 2.661 2.751 -2.953 2.723 2.766 -2.472 \
2.714 2.768 -2.489 0.186 -0.092 0.007 0.381 0.249 0.271 \
-0.017 0.234 0.164 0.214 0.251 0.039 0.221 0.252 0.019 \
0.206 0.346 0.042 0.288 0.244 0.283 0.081 0.173 0.351 \
0.247 0.324 0.108 0.265 0.278 0.22 0.272 0.181 0.224 \
0.319 0.136 0.279 0.323 0.027 0.256 0.229
LORBIT = 11
NEDOS = 3000
LMAXMIN= 4
AMIX = 0.2
BMIX = 0.0001 #almost zero, but 0 will crash some versions
AMIX MAG = 0.8
BMIX MAG = 0.0001 #almost zero, but 0 will crash some versions
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发表于 Post on 2024-10-28 09:27:27
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