[Wannier] Problem in using wannier

Abdul Jalil abdul at mail.ustc.edu.cn
Wed Apr 4 08:06:44 CEST 2018


Dear users 
I want to calculate band strucure usin wannier function.after running scf in the calculations of bandstructure using PBE-wannier i found following error.


VERY BAD NEWS! internal error in subroutine IBZKPT:
 Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...      96


Input files are given below
KPOINTS: 
Automatic mesh
0                
G            
15 15 1            
0 0 0
INCAR:


   PREC   = A    #     medium, high low
   #ISTART =  0   # job   : 0-new  1-cont  2-samecut
   #ICHARG = 12 # 1-file 2-atom 10-const
   NPAR = 28
   GGA  =  PE
   ENCUT  =  500
   NELM   =  100
   EDIFF  = 1E-06 #  stopping-criterion for ELM
   LREAL  =   F   # Auto, T, F, real-space projection
   ISMEAR = 0 ; SIGMA  =   0.01  # broadening in eV -4-tet -1-fermi 0-gaus
   NELMIN=  8
   NELMDL= -5     # of ELM steps
   EDIFFG = -0.01  #  stopping-criterion for IOM
   IBRION =  -1    # ionic relax: 0-MD 1-quasi-New 2-CG
   ISYM   =  0    # 0-nonsym 1-usesym 2-fastsym
   DOS and BANDS related values:
   EMIN   =  10.00
   EMAX   = -10.00  # energy-range for DOS
   EFERMI =   0.00
   NBANDS = 196
   IALGO  = 48    # algorithm
   LORBIT = 11    # 0 simple, 1 ext, 2 COOP (PROOUT) 
   LWANNIER90 = .TRUE.




Please suggest solution.
Regards






Best Regards
Abdul Jalil
PhD Student
Department of Material Science & Engineering
University of Science and Technology 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20180404/1fbddc29/attachment.html>


More information about the Wannier mailing list