[Wien] gfortran compilation and run problems for 19.1

2019-06-24 Thread Mikhail Nestoklon
Dear wien2k community, I am trying to run the new version of the code on a fresh install of Ubuntu 18.04.2 LTS. It is serial (with OMP) compilation with no libxc, fftw, scalapack, elpa. Since WIEN2k_16 it was more or less Ok to compile the code with gfortran, but with new version there are

[Wien] bug for PW91-correlation in wien2k_19

2019-06-24 Thread Peter Blaha
Dear wien2k users, In the OMP version of lapw0 (with more than one thread in parallel) the correlation energy and potential of the PW91 GGA-functional is wrong. There are no problems with the standard functionals (LDA, PBE, PBESOL, WC, mBJ) and even for PW91 the problem appears only for