[Wannier] Error in Band structure calculations using wannier

[Mohammed Mohammed Esmail Alezzi]

Hi Merid,

It is telling you that your seedname.mmn is not found.  Probably you need to run [wannier90.x -pp seedname ] after your run the nscf.

Best,
Mohammed Al-Ezzi
National University of Singapore


________________________________
From: Wannier <wannier-bounces at lists.quantum-espresso.org> on behalf of Merid Legesse <merilege at gmail.com>
Sent: Sunday, June 17, 2018 6:05:23 PM
To: wannier at lists.quantum-espresso.org
Subject: [Wannier] Error in Band structure calculations using wannier


Dear wannier90 users,

I am trying to calculate the band structure of Ge and Sn with VASP.5.4.4 to wannier90-1.2.

All the three-step (scf, nscf and GW) calculations are done well.

When I tried to generate the band structure using wannier.x , I always generate the following error.

can anyone suggest me what could be the source of the error?



reading overlaps from wannier90.mmn    : File generated by VASP: unknown system



 Error reading wannier90.mmn:       3    1   15   0    0  0  0

 Exiting.......

 Neighbour not found



Please attached you can find the input and the wannier90.win files.

In advance,  I would like to appreciate your help.

INCAR

EDIFF  = 1E-8
ENCUT = 400
ISMEAR =  0
SIGMA  =  0.05
GGA    = PE

###############################################
#ALGO = Exact
#LOPTICS = .TRUE.
#NEDOS = 2000
NBANDS = 48
###############################################

ALGO = GW0
LSPECTRAL = .TRUE.
NOMEGA = 50
NELM = 1
LWANNIER90 = .TRUE.
~






###############################################

wannier90.win

###############################################


num_wann=8 num_bands=8 # for GW uncomment exclude_bands 9-64 Begin Projections Ge:sp3 End Projections dis_froz_max=9 dis_num_iter=1000 guiding_centres=true # Bandstructure plot restart = plot bands_plot = true begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 X 0.50000 0.00000 0.5000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path bands_num_points 40 bands_plot_format gnuplot xmgrace begin unit_cell_cart 3.392009 0.000000 0.000000 0.000000 3.392009 0.000000 0.000000 0.000000 3.392009 end unit_cell_cart begin atoms_cart Ge 0.000000 0.000000 0.000000 Ge 1.696000 1.696000 1.696000 end atoms_cart begin kpoints 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.2500000 0.2500000 0.0000000 0.5000000 0.2500000 0.0000000 -0.2500000 0.2500000 0.0000000 0.5000000 0.5000000 0.0000000 -0.2500000 0.5000000 0.2500000 0.0000000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 -0.2500000 -0.2500000 -0.2500000 -0.2500000 0.0000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 0.0000000 -0.2500000 0.2500000 0.2500000 0.2500000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.5000000 -0.5000000 -0.5000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.2500000 -0.2500000 -0.2500000 0.0000000 -0.2500000 0.0000000 -0.2500000 0.0000000 -0.2500000 -0.2500000 0.0000000 0.5000000 0.2500000 0.2500000 0.0000000 0.5000000 -0.2500000 -0.2500000 0.2500000 -0.5000000 -0.2500000 -0.5000000 0.2500000 0.5000000 0.0000000 0.2500000 -0.2500000 -0.2500000 -0.5000000 -0.5000000 -0.2500000 0.0000000 0.2500000 0.5000000 -0.2500000 0.2500000 -0.2500000 -0.2500000 -0.5000000 -0.5000000 0.5000000 0.0000000 0.2500000 -0.5000000 -0.2500000 0.0000000 0.0000000 -0.5000000 -0.2500000 -0.2500000 0.0000000 -0.5000000 0.2500000 0.2500000 -0.2500000 0.5000000 0.2500000 0.5000000 -0.2500000 -0.5000000 0.0000000 -0.2500000 0.2500000 0.2500000 0.5000000 0.5000000 0.2500000 0.0000000 -0.2500000 -0.5000000 0.2500000 -0.2500000 0.2500000 0.2500000 0.5000000 0.5000000 -0.5000000 0.0000000 -0.2500000 0.0000000 -0.2500000 0.2500000 0.2500000 0.0000000 -0.2500000 -0.2500000 -0.2500000 -0.5000000 0.2500000 0.5000000 0.2500000 0.2500000 -0.2500000 0.0000000 -0.5000000 -0.2500000 -0.2500000 0.2500000 0.2500000 0.5000000 0.0000000 0.2500000 -0.2500000 -0.2500000 -0.5000000 -0.2500000 0.5000000 0.2500000 0.2500000 -0.2500000 0.0000000 0.2500000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.2500000 -0.2500000 0.5000000 0.5000000 0.2500000 -0.2500000 -0.5000000 -0.2500000 -0.7500000 0.2500000 -0.5000000 -0.2500000 -0.2500000 0.2500000 -0.5000000 end kpoints

--
Merid Legesse
QEERI, Doha, Qatar



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