Re: [Wien] lapw2 crashed error

2019-11-27 Thread Gavin Abo
If the "Command not found" is not from the sed command itself, it might be caused by the arguments to the sed command.  However, it cannot be determined what the cause and solution is unless the script and line with the sed command is identified. If you can provide information on the

Re: [Wien] Spin-orbit coupling SCF not converging

2019-11-27 Thread Laurence Marks
As Peter has already responded, TETRA is not appropriate for 2D structures. You got away with it without SOC, as that exactly solves the eigenproblem for RKMAX etc. However, SOC uses the finite set of lapw1 eigenvectors. There will therefore be something similar to telegraph noise as which

Re: [Wien] lapw2 crashed error

2019-11-27 Thread Peeyush kumar kamlesh
Thank you all ! The problem is solved by running the same command with using additional flag "-NI". Dear Gavin Sir, 'sed' is already installed, still it showed *"sed: Command not found".* On Tue, Nov 26, 2019 at 5:53 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > I am

Re: [Wien] MPI parallelization failure for lapw1

2019-11-27 Thread Peter Blaha
When using the srun setup of WIEN2k it means that you are tightly integrated into your system and have to follow all your systems default settings. For instance you configured CORES_PER_NODE =1; but I very much doubt that you cluster has only one core per node and srun will probably make