[Wannier] Problem in using wannier

[Giovanni Pizzi]

Dear Abdul,
I think that error is generated by the VASP interface and not by Wannier90, so you should probably ask to the VASP forum.

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 4 Apr 2018, at 08:06, Abdul Jalil <abdul at mail.ustc.edu.cn<mailto:abdul at mail.ustc.edu.cn>> wrote:


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 <http://www.ustc.edu.cn/>

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