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标题: 求助反铁磁结构体系优化结束后发现所有的磁矩都朝一个方向了 [打印本页]

作者
Author: 汪杰 时间: 2024-11-18 15:00
标题: 求助反铁磁结构体系优化结束后发现所有的磁矩都朝一个方向了
我需要对一个体系进行结构优化，我设置了一个反铁磁结构，但是最后vasp优化结束后发现，所有的磁矩都朝一个方向了。
请问这种情况应该怎么处理？下面是主要的INCAR参数。
Global Parameters
ISTART =  0          (Read existing wavefunction; if there)
ISPIN  =  2          (Non-Spin polarised DFT)
ICHARG =  2       (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.    (Projection operators: automatic)
ENCUT  =  400       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal    (Precision level)
LWAVE  = .F.       (Write WAVECAR or not)
LCHARG = .T.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (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)
# Nwrite = 2          (Medium-level output)
# 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)
LORBIT = 11
MAGMOM = 8*0 -2.5 -2.5 -2.5 -2.5 -2.5 -2.5 -2.5 -2.5 1.5 1.5 1.5 1.5 4*0
AMIX = 0.05
#AMIX_MAG = 0.8
BMIX = 0.0001
BMIX_MAG = 0.0001
NBANDS = 131
#ALGO = Fast

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