[Wien] Assignment of session ID for w2web

Dear people in WIEN2k community, after updating the WIEN2k code in my machine, I can not find the previously stored sessions in the welcome page of w2web, while the corresponding folders and files are all remaining. The cause should be that the files in sessions folder under the .w2web were

Re: [Wien] Single k-points HSE

Memory time --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what

Re: [Wien] Single k-points HSE

One k point are for large cells, such as surfaces, and I have done calculations and I did not have a problem. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Laurence Marks

Re: [Wien] Assignment of session ID for w2web

For example, if you have an existing folder containing calculation files called TiC, enter TiC in the Create new session box in w2web and click the Create button. Then, you can select the existing TiC folder in w2web, which should reassign it a session ID. However, it is a good idea to first

Re: [Wien] Electrical conductivity

How can we find electrical conductivity using boltzTraP while in output file we receive s/ t ? You can read the old post at https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09913.html There is a small mistake in the post, it should be see Table II of Asen-Palmer et al. PRB

[Wien] Electrical conductivity

Dear experts How can we find electrical conductivity using boltzTraP while in output file we receive s/ t ? Secondly whats about chemical potential in output. Regards Abdul ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at