Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-20 Thread Peter Blaha
Are your files "Case*" or "case*" ? What is the name of your directory ? The capital letter makes a big difference. Otherwise, I believe you used -f FILEHEAD in a wrong way (and this option may even not work). If our directory is called "case" and all your files also start with

[Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-20 Thread ma.azadparvar
Dear Wien2k users, I have optimized a monoclinic structure with option 7 "vary A, B, C , and gamma (4D-case) monoclinic lattice". After optimization without any error (using 7 81 1%), I want to obtain lattice parameters. So by running the “parabolfit_lapw”: parabolfit_lapw -t 2/3/4 -f