Re: [Wien] Problem with prepare_xsf_lapw

2017-10-10 Thread Laurence Marks
I cannot remember if Fabien posted a patch, but there are (many) problems with this script if you run it on too many parallel nodes, I don't think you can use more than a few. I think this has already come up on the list. --- Professor Laurence Marks "Research is to see what everybody else has

Re: [Wien] Problem with prepare_xsf_lapw

2017-10-10 Thread Gavin Abo
I suspect that the LAPW0 error comes first before the case.rho_74 error.  However, I could be wrong as I'm not that familiar with the nlvdw calculations. It would help a little to know where those error appear.  The standard output/error file from the job? R2V files not present, which are

[Wien] Problem with prepare_xsf_lapw

2017-10-10 Thread Luigi Maduro - TNW
Dear WIEN2k users, I am running WIEN2k 17.1 on Beowulf style clusters with a CentOS 7 Linux system. I am using WIEN2k to get optical properties of MoS2 using the non-local van der Waals functionals in WIEN2k 17.1. I am using a 2x2x1 supercell with Rkmax=6.5 and 1 kpoint under the influence of