Dear wien2wannier developer I am a novice wien2k user. I am running wien2k version 14.2 compiled with intel compilers on machine with Centos operating system. I am trying to use wien2wannier interface to get MLWF. I have been struggling with a strange bug. I know this bug has been floating around for a while.I would really appreciate your input. So, here is my problem:
The crystal I am working is Zr2Te2P which has rhombohedral lattice structure and has inversion symmetry. First I performed spin polarized with spin orbit coupling DFT calculation and as per the direction in the manual of w2w, I performed following steps: ->prepare_w2wdir dft_dir wannier_dir ->cd wannier_dir ; then init_w2w -> x lapw1 -up -p ; x lapw1 -dn -p -> x lapwso -up -p -> x w2w -up -so -p In this step, I get error like: *forrtl: severe (39): error during read, unit 9, file wannier.vectorsoup_1* and similar error for the down spin. Strangely, I did not get this error for bcc iron when I was trying to reproduce the example 18 result in the Wannier90 manual. However I tried the similar thing for BaTiO3 crystal (by using the struct file given in the lambda0 directory of BerryPi package) . And, I got the same error. I wonder if this error occurs only for crystals with certain symmetry. The strange thing is w2w works fine without spin orbit coupling for all of the above crystals. I would really appreciate you feedback. Thank you! -- With regards Niraj Aryal Grad. Student Florida State University Tallahassee, Florida-32304
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