加入自旋轨道偶合后不输出自旋上下分量

Jerry

在Band Structure计算中,
INCAR不考虑自旋轨道偶合, 但设置ISPIN=2, VASPKIT 211输出REFORMATTED_BAND_UP/DW.dat
加入自旋轨道偶合后,  VASPKIT 211只输出REFORMATTED_BAND.dat, 不输出REFORMATTED_BAND_UP/DW.dat
如何输出加入自旋轨道偶合后的EFORMATTED_BAND_UP/DW.dat ?  请专家指点, 谢谢
~~~~~~INCAR中不考虑自旋轨道偶合~~~~~~~~~
# initialization
System = Fe
ISTART = 0; ICHARG = 11 # to read charge density from CHGCAR file
ISPIN=2
# electronic optimization
ENCUT  = 400 # energy cut off
ISMEAR = 0; SIGMA = 0.1;
# DOS stuff
LORBIT = 11 # output DOSCAR and PROCAR (total DOS and partial DOS)


~~~~~~~~~~~INCAR中加入自旋轨道偶合~~~~~~~~~~~~~~~~~~~~
# initialization
System = Fe
ISTART = 0; ICHARG = 11 # to read charge density from CHGCAR file
# electronic optimization
ENCUT  = 400 # energy cut off
ISMEAR = 0; SIGMA = 0.1;
# DOS stuff
LORBIT = 11 # output DOSCAR and PROCAR (total DOS and partial DOS)
# SOC
ISYM =0
ISPIN = 2
LNONCOLLINEAR = T
NUPDOWN=0
LSORBIT = T
SAXIS =   0 0 1
GGA_COMPAT = F
LMAXMIX = 4
NBANDS = 252

vaspkit

考虑SOC后，自旋磁矩可沿着空间任意方向(即非共线)，不只沿着向上或向下，可参考http://bbs.keinsci.com/thread-7202-1-8.html。

Jerry

谢谢老师答疑

obaica

可以参考这篇教程：
前方高能：SOC能带中自旋方向渐变图

Jerry

obaica 发表于 2022-6-4 20:52
可以参考这篇教程：
前方高能：SOC能带中自旋方向渐变图

谢谢, 谢谢!