[Wien] lapw2_mpi crashes during TB-mBJ calculations for WIEN2k_23.2

Dear WIEN2k developers and users, I would like to share the following situation I have for WIEN2k_23.2. WIEN2k_23.2 works fine for me, except for the crash of lapw2_mpi during TB-mBJ calculations using MPI parallel. First, I have performed TB-mBJ calculations for some oxides, such as MgO and

Re: [Wien] lapw2_mpi crashes during TB-mBJ calculations for WIEN2k_23.2

Thank you very much for the report. I can confirm the problem, not only for mpi-calculations and mbj, but also for meta-GGAs.    The   -tau switch causes the problem in lapw2_mpi. An endif statement was placed in the wrong place causing the problems. Attached is a new   l2main.F.gz  

Re: [Wien] lapw2_mpi crashes during TB-mBJ calculations for WIEN2k_23.2

Dear Prof. Blaha, Thank you for your quick response and fixed code. Now calculations with the -tau switch work fine. Best regards, Hitoshi > 2023/06/19 2:26、Peter Blaha のメール: > > Thank you very much for the report. > > I can confirm the problem, not only for mpi-calculations and mbj, but