Re: [Wien] WARNING: K-list has changed

Thank you Gavin for quick reply, I think you mentioned that this was for a 2D optimization. I don't think > you provided the optimize.job file. Did you perhaps have -NI on > run[sp]_lapw in it? The -NI will not remove the case.broyd* files. Not > sure, but perhaps keeping those files could

Re: [Wien] WARNING: K-list has changed

Yes, the patch to fix the problem in the post at that link was incorporated in WIEN2k 16.1. The patch was to remove the following error when WIEN2k was compiled with gfortran: At line 1015 of file mixer.F (unit = 22, file = 'S.scf') Fortran runtime error: Sequential READ or WRITE not allowed

[Wien] WARNING: K-list has changed

Dear Gavin I am facing same problem case.scf: :WARNING: Density Matrix or Orbital Potential has changed case.scf: :WARNING: K-list has change that you answered in your previous email: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html and Prof. Marks mentioned that