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

echo $type | x_lapw eosfit6 change to: echo $type | x_lapw -f $file eosfit6 Am 20.11.2022 um 10:22 schrieb 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 optimi

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

o errors. Kind Regards, Gavin WIEN2k user On 11/21/2022 5:46 PM, ma.azadparvar wrote: Dear prof. Blaha, Thank you for your reply. “Case” is not a real name. I wrote “case” to avoid writing a long name. The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files is

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

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