[Wien] k-mesh

Yundi Quan quanyundi at gmail.com
Thu May 21 08:30:11 CEST 2015


Hi, in most cases, density of states can be generated by using Gaussian
broadening as is implemented in WIEN2k. But I'm interested in the very fine
details of the DOS at E_f. The parameter NWX in seems to be what limits the
maximally number of k-points that can be generated. I tried to increase it
to a higher value. However, I got the following

"Redimension NWX in main.f (gt.   203015098 )"

203015098 seems to be 2^27.597 which is less than 2^32. Is there a way to
increase the k-mesh size to say 400x400x400?

Thanks a lot.
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