Dear Developers,
I was having similar problems to what is described in the mail below:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07758.html
Basically, when I do initso_lapw, and wanted to use the new structure for SO
calculations, the case.in2c file was causing the lapw2
Hey Min Lin, Peter and other wien2k users,
In the past our in-house software Queue Manager has been used to
automate wien2k calculations. It has workflow management, error fixing
workflow support and a web interface, as well as some possibility for
automated machine learning predictions which
I am facing a problem with lapw2c on a machine running the 18.2 version
of Wien2k. I suspect this is a machine problem, rather than a Wien2k
one, but would like to be sure:
As lapw2c runs in parallel in a cycle, the lapw2c processes will all try
to read a very large amount of data from the
FYI, if printf and/or redirection [1] in a job script is of interest to
you for this, refer to the previous post at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14196.html
[1] https://en.wikipedia.org/wiki/Redirection_(computing)
On 7/2/2019 10:07 AM, Peter Blaha wrote:
The patching of WIEN2k 11.1 basically became WIEN2k 19.1. So, I
recommended installing 19.1. The changes that have been made to WIEN2k
since that old 11.1 version are described on the updates page [1].
I believe BoltzTraP 1.2.5 has become obsolete. It also seems to have
limited or no
No, not really as far as I know. You have to use the wien2k scripts,
tutorials and/or the graphical user interface w2web, which teaches you
how to perform certain tasks.
There is a fairly old interface called "runwien" by a spanish group,
but I've never used it myself nor do I know if it
Dear WIEN2k expert,
Is there any automate infrastructure supporting WIEN2k? Just like AiiDA
supporting VASP, QE, CP2K, etc.
Best wishes.
Min Lin, Chemistry Department, Xiamen University, China.
Email: lin...@stu.xmu.edu.cn
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