Re: [Wien] The number of bands is less than what I want

2017-07-15 Thread Gavin Abo
An additional comment: You might consider upgrading from 13.1 to the latest WIEN2k version (17.1) because of the dynamical Emax in case.in1(c) [1]. [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14937.html [2]

Re: [Wien] The number of bands is less than what I want

2017-07-15 Thread Xavier Rocquefelte
Dear Bingrui Peng What are the eigenvalues and how many bands do you have in the valence states. When you did "x lapw1 -band" what was the energy range of your calculation. Look at the case.output1 file, it contains the eigenvalues for each k-points. You will then see the number of bands

[Wien] The number of bands is less than what I want

2017-07-15 Thread Peng Bingrui
Dear wien2k community I'm running WIEN2K of 13 version on Linux system. My case.insp is like this: --- ### Figure configuration 5.0 3.0 #