Re: [Wien] join_vectorfiles and fold2bloch mismatch

2021-09-12 Thread Peter Blaha
and) and then run ${WIENROOT}/joinvec joinvec.def Best regards Oleg From: Wien on behalf of Marcus Ekholm Sent: Thursday, September 9, 2021 08:25 To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] join_vectorfiles and fold2bloch mismatch Dear all, I have an is

Re: [Wien] join_vectorfiles and fold2bloch mismatch

2021-09-09 Thread Rubel, Oleg
day, September 9, 2021 08:25 To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] join_vectorfiles and fold2bloch mismatch Dear all, I have an issue with fold2bloch and join_vectorfiles (Wien2k 21.1) I have 4 vectorfiles after lapw1 -band. I can run fold2bloch on each file individually: fold2Bl

[Wien] join_vectorfiles and fold2bloch mismatch

2021-09-09 Thread Marcus Ekholm
Dear all, I have an issue with fold2bloch and join_vectorfiles (Wien2k 21.1) I have 4 vectorfiles after lapw1 -band. I can run fold2bloch on each file individually: fold2Bloch -c case.vectorup_X 2:2:2 where X=1..4, and the sum of the processed k-points equals the number of k-points in the