[Re:01] how to set internal parameter in specx.f for different system

Posted on : May 06, 2015 (Wed) 23:54:04

by Hitoshi GOMI

Hello Bin,

The number of k-point (nk) is depending on the bzqlty in the input file (and also depending on the crystal structure).
nk is written in the output file. For example, in your previous calculation ( ttp://kkr.phys.sci.osaka-u.ac.jp/bbs/thread.cgi?id=6607 ), bzqlty is set to be 4, and resulting nk is 35.

nk1x+nk3x must be higher than nk. Otherwise, the execute file says "too many k-point".

Hitoshi