[Wien] [SPAM?] same k vector, different eigenvectors

Dear all, I am runing a one-step calculation to get the eigenvector of ferromagnetic BCC-Fe at k=(1,1,1) from a self-consistent charge density. The command used is ' runsp_lapw -so -p -s lapw1 -e lapwso'. First i get the self-consistent charge density by using 'runsp_lapw -ec 0.0001 -cc

Re: [Wien] [SPAM?] same k vector, different eigenvectors

Two possible explanations, which depends on the diagonalization: a) You have degenerate eigenvalues. In that case any linear combination of the 2 (or 3) vectors are again a proper solution. b) The eigenvectors are determined only up to a phase exp^(i phi), which depends on the

[Wien] shell script issue

Dear All, I would like to calculate the sequence of programs to get the band characters under bash: calculate_bands.sh #! /bin/bash x lapw1 -band -up -p x lapw1 -band -dn -p x lapwso -up -p x qtl -band -so -p -up x qtl -band -so -p -dn I run this from the terminal under Rocky Linux using

Re: [Wien] shell script issue

If this is really your script, it should not happen. Your script is course ok (although I'm not a bash specialist). Maybe some bug in your Linux ? alternatively, change to first line of your script to /bin/csh -f or /bin/tcsh -f and see what happens. Am 20.04.2023 um 12:19 schrieb pluto

Re: [Wien] shell script issue

As an addition to what Peter said, did you check the error files, e.g. cat *.error? --- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody