Dear QE users, I prepared the following input file for wannier function(WF) generation for FeS, but I am getting wrong orthogonalization at many k points. After plotting the band structure of FeS, I found the initial 12 bands are low located in low energy range, so I am considering here 60 energy bands from 13 to 72. Also after checking the output file (hamilt.out) I found in spin1 configuration, WF#51 centered on Fe1 while from wf#46 to wf#60 it should be centered on Fe2 atom. In spin2 this thing is correct. I am running hamilt.in file just after scf and nscf calculations and I kept K points in both the calculation same. I am attaching hamilt.in and hamilt.out files. I'll be very thankful for any help.
Warm regards Poonam ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
hamilt.in
Description: Binary data
hamilt.out
Description: Binary data
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