[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
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