Re: [Wien] wien2k installation: XSEDE

2019-11-03 Thread Peter Blaha
What means: " does not work" ?? We need details. On 11/3/19 10:48 PM, BUSHRA SABIR wrote: Hi experts, I am working on super computer with WIEN2K/19.1 and using the following job file, but this job file is not working for parallel run of LAPW1. Need help to improve this job file. #!/bin/bash

Re: [Wien] How to calculate Optical properties with hf potential

2019-11-03 Thread Tran, Fabien
Yes, "-hf" with lapw2, but not for kram. From: Wien on behalf of Peeyush kumar kamlesh Sent: Monday, November 4, 2019 1:56 AM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: [Wien] How to calculate Optical properties with

[Wien] How to calculate Optical properties with hf potential

2019-11-03 Thread Peeyush kumar kamlesh
Sir, Greetings! https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18935.html In the above link you have mentioned that to calculate optical properties using hf we run with optic, joint, and kram by using "-hf" with optic and joint. I want to ask that is there any need to run "x lap

[Wien] wien2k installation: XSEDE

2019-11-03 Thread BUSHRA SABIR
Hi experts,I am working on super computer with WIEN2K/19.1 and using the following job file, but this job file is not working for parallel run of LAPW1.  Need help to improve this job file.#!/bin/bash#SBATCH -N 1#SBATCH -p RM#SBATCH --ntasks-per-node 28#SBATCH -t 2:0:00# echo commands to stdout#