[Wien] miller indices

Hi wien2k users, can any one tell me how miller indices can be defined in wien2k calculations. R.K.Thapa India -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120124/f1221e36/attachment.htm

[Wien] A bug in runsp_c_lapw calculations with the option of -orb -p in WIEN2k_11.1 (Release 14/6/2011)

Dear wien2k users and authors, I have found a bug in the runsp_c_lapw calculations with the option of -orb -p in WIEN2k_11.1 (Release 14/6/2011): An error in sumpara calculations just after x lapwdm -p -dn is caused because of the bug: The case.scf2dn_* files, which are required in the x lapwdm

[Wien] A bug in runsp_c_lapw calculations with the option of -orb -p in WIEN2k_11.1 (Release 14/6/2011)

Thank's for the report. In order to speed up the runsp_c calculations, in the new version lapw2 -dn is not executed, but the necessary files are copied from the corresponding up files. Since lapwdm is usually so fast, this was not done for this step. However, in parallel mode it would not

[Wien] How to prepare a thin-film-on-a-substrate structure?

There is a facility, stucteditor provided by Robert Laskowski, for creating surfaces and substrates. The structeditor works under octave. You can do as follows to create a surface: s1=loadstruct(case.struct) s2=makeprimitive(s1) % it is necessary to create primitive unit cell n=[111] % n is

[Wien] Magnetic moment for AFM configuration

! WJG -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120124/2ae29431/attachment.htm

[Wien] Magnetic moment for AFM configuration

Why should it be zero at a surface with chemisorption? Nothing I know of says that it has to be. 2012/1/24 Jianguang Wang jw33293 at gmail.com: Dear Wien users, ?I am studying the chemisorption on an anti-ferromagnetic surface (up-spin and down-spin ) using WIEN2K and a temperature smearing

[Wien] Magnetic moment for AFM configuration

list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120124/9d10eb61/attachment.htm

[Wien] Magnetic moment for AFM configuration

http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120124/7e87b79d/attachment.htm

[Wien] Magnetic moment for AFM configuration

/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120124/6c2cfa10/attachment.htm