[Wien] (no subject)

Subhasis Panda onnyorup.iit at gmail.com
Fri Jan 15 16:04:35 CET 2021


Dear Users and experts,


We have installed Wien2k_19.1 in a HPC (Processor: dual socket 18 core per
socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in
balanced configuration, Operating system: CentOS-7.3). w2web is working
fine. After structure generation and initialization, I tried to run scf
using "run_lapw -ec 0.0001 -cc 0.000" from the terminal. But it gives
"bash: run_lapw: command not found...". While using
"/opt/HPC_Applications/WIEN2k/run_lapw -ec 0.0001 -cc 0.0001" command I got
"WIENROOT: Undefined variable". WIEN2k is the root directory.  I am using
the system for the first time and missing something seriously.  Kindly
suggest me.

Please provide me some information about the .machine file for parallel
execution.

Thank you in advance.
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