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[ÇóÖú] wannier90¼ÆËãÎÊÌâÒÑÓÐ1È˲ÎÓë

ÎÒÔÚʹÓÃwannier90¶Ô½ÓµÄvasp¼ÆËã±´ÀûÇúÂÊʱ£¬×ÜÊdzöÏÖÈçϱ¨´í£¬SETROTYLM: ERROR: X and Z are not orthogonal (enough):  0.632998298703120
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INCARÉèÖÃÈçÏ£º
   ICHARG = 11        #charge: 1-file 2-atom 10-const
   ISTART = 0        #job   : 0-new  1-cont  2-samecut
   NWRITE = 2
   PREC   = Accurate   #normal or accurate (medium, high low for compatibility)
   ISPIN  = 1
#   MAGMOM = 18*1 6*5 16*1
   LSORBIT= .T.     #spin-orbit coupling
   SAXIS  = 1 0 0
   LMAXMIX = 4        #for d elements increase LMAXMIX to 4, f,6
   GGA_COMPAT = .FALSE. #MAE, apply spherical cutoff on gradient field
   IVDW   = 11
#   NCORE  = 4

   LWANNIER90 = .TRUE.

#Electronic Relaxation
   ENCUT  = 500
   EDIFF  = 1E-5   #stopping-criterion for ELM
   GGA    = PE
   LREAL  = Auto

   ALGO   = Fast

#Ionic relaxation
   ISYM   = 0      #0-nonsym 1-usesym 2-fastsym
   EDIFFG = -0.01  #stopping-criterion for IOM
   ISIF   = 0
   NELM   = 300
   NELMIN = 2
   NSW    = 0
   IBRION = -1     #ionic relax: 0-MD 1-quasi-New 2-CG
   POTIM  = 0.5   #time-step for ionic-motion

   ISMEAR = 0
   SIGMA  = 0.05

#L(S)DA+U
   LDAU   = .T.
   LDAUTYPE= 2        #2-defeault
   LDAUL  = -1 -1  2 -1 -1    #l-quantum number -1-no terms,1-p,2-d,3-f
   LDAUU  =  0  0  4  0  0    #Effective on site Coulomb interaction parameter
   LDAUJ  =  0  0  1  0  0    #Effective on site Exchange interaction parameter
#   LMAXMIX= 4            #4 d-elements or 6 f-elements
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rlafite

ľ³æ (ÕýʽдÊÖ)

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use VASP 6.4.2

https://www.vasp.at/info/post/#NEW%20RELEASE%3a%20VASP.6.4.2
July 20, 2023
NEW RELEASE: VASP.6.4.2
A new release of VASP is available for download now!

This release differs from VASP.6.4.1 by the following changes/additions (amongst others):

Fixes the following known issues:

Bugs in interface to wannier90.
Incorrect MLFF fast-mode predictions for some triclinic geometries.
Fast-mode predictions will crash together with finite difference (IBRION=5,6).
and additionally:

Added a proper exit if MLFF is encounters multiple atom types with the same label.
Blocking of scaLAPACK redistribution in MLFF (to reduce memory demands) was not correctly implemented.
Assorted small fixes and improvements.
2Â¥2024-02-23 11:09:51
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