Re: [Wien] write_inwf syntaxerror

2020-12-29 Thread Abhijit B K
2020 at 12:05 PM Abhijit B K wrote: > Dear Users, > > I am using WIEN2k_19.2. > > I am coming across the following error while running ''write_inwf" > > File "/./wien2k/write_inwf", line 58 > return np.arra

[Wien] write_inwf syntaxerror

2020-12-28 Thread Abhijit B K
Dear Users, I am using WIEN2k_19.2. I am coming across the following error while running ''write_inwf" File "/./wien2k/write_inwf", line 58 return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]]) ^ SyntaxError: invalid syntax

[Wien] Open core treatment for 4f insulators

2019-11-05 Thread Abhijit B K
Dear Wien2k users, I am a beginner for WIEN2k or any kind of DFT calculations. I am trying to follow the formalism by Pavel Novak to calculate the *crystal field parameters* of a rare earth oxide insulator. I am stuck in the first step i.e *open core treatment*. I follow all the steps mentioned

[Wien] Error while running SCF with k-point parallelization

2018-11-13 Thread Abhijit B K
Dear WIEN2k users, I was trying to run SCF with k-point parallelization. My "*.machines" *file contains only > > granularity:1 > 1:gorina1 > lapw0:gorina1:32 > dstart:gorina1:1 > lapw1:gorina1:8 Then with "*testpara_lapw*" the output is: >