Re: [Wien] slurm mpi

2019-05-06 Thread Gavin Abo
WIEN2k 18.2 usersguide (pg. 237) has: USE_REMOTE [0|1] determines whether parallel jobs are run in background (on shared memory machines) or using ssh. Since you are utilizing ssh-copy-id for using ssh, you most likely need USE_REMOTE=1 [

[Wien] Optic

2019-05-06 Thread delamora
Dear WIEN2k community; I am trying to learn about the optical properties that can be calculated, I have the papers of Claudia Ambrosch-Draxl (usersguide), but they are quite complicated. Is there a text where one can learn about this subject without too many equations? Cheers Pablo

[Wien] slurm mpi

2019-05-06 Thread webfinder
Dear wien2k users, wien2k_18.2 I'm trying to run a test task on a cluster with slurm batch system using mpi parallelization. In "parallel_options" USE_REMOTE=0, MPI_REMOTE=0. (during the siteconfig_lapw the slurm option was chosen) the k-point parallelization works well. But if I change the

Re: [Wien] Fwd: warning: !!! Bravais lattice has changed. sgroup found: 51 (P m m a)

2019-05-06 Thread Peter Blaha
This shift cannot be correct. Usually it should be something like 1/2, 1/3, 1/4 or 1/6, 1/8, ... but not 0.47259 If you cannot manage, use the struct file from sgroup, But make sure that k-meshes are converged. On 5/3/19 12:01 AM, Anup Shakya wrote: Dear Prof. Blaha, As suggested by you I