Re: [Wien] possible lapw2 -almd bug in Wien2k 19.1

2019-09-19 Thread Peter Blaha
I can confirm that this is a bug in the code which happened during restructuring. The fix with putting lmax_to_dmft into the qdmft module should be ok. Thank's for finding this. In addition, also the make file should be modified to put the new subroutines having modules into the proper

[Wien] possible lapw2 -almd bug in Wien2k 19.1

2019-09-18 Thread Marcus Ekholm
Hi! I believe there may be a bug connected to the new version of lapw2 when running in lapw2 -almd mode. The variable lmax_to_dmft (hard coded to =3) is not passed from l2main to the new subroutine ALMDPrint. In ALMDPrint, lmax_to_dmft is declared implicitly as an integer. However, since this