Re: [Wien] Bug in QTL WIEN2k 21.1

2022-11-24 Thread Peter Blaha
Thank you very much for your report. This bug got introduced in WIEN2k_19, where   imag was replaced by dimag, but "i" was still kept as "imag". Probably a cleaner solution is anyway: cf(ma,mb,i,j)=dcmplx(acf(mb),bcf(mb)) - Concerning your DOS

[Wien] Bug in QTL WIEN2k 21.1

2022-11-23 Thread Aleksandar Razpopov
Dear Prof. P. Blaha, I am a PhD student in Frankfurt in the research group of Roser Valenti. I have found a bug in WIEN2k 21.1 concerning the program qtl. The bug occurs when using QSPLIT = 6 with a user defined unitary transformation. The program does not correctly read the imaginary part of t