[Wien] fat band plots for spin-up /dn for bandstructure

2012-04-11 Thread Karen tim
Dear Wien users Dear Prof BLAHA How can i do a fat plots for a spin up/dn for my band structure with SO coupling. thinks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120411/8117a75f/attachment.htm

[Wien] a perpetual request of the password

2011-06-09 Thread Karen tim
Dear peter BLAHA Dear WIEN users i posted this question a few days a go but no answer ? I runed ' ssh-keygen -t rsa ' and i left the pass phrase empty I edited my. machine file my pc contains 8 processors so 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1:

[Wien] total DOS at the interface

2011-05-30 Thread Karen tim
Respected Prof. Blaha can you please tell me how to plot the total DOS at the interface between tow layers for the different atoms thank you so mach Tim. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] negative value of force FGL

2011-05-26 Thread Karen tim
Dear Prof. Peter BALAHA after running an scf calc i 'v got a negative value of force FGL009 for my supercell can you tell me what does it mean in general Best regards, Tim -- next part -- An HTML attachment was scrubbed... URL:

[Wien] negative value of force FGL

2011-05-26 Thread Karen tim
Dear Stefaan actually i mean if the total force in my structure is not zero that mean there is a problem is n it Best regards, Tim A component of a vector might be either positive or negative... Stefaan * after running an scf calc i 'v got a negative value of force FGL009 ** for my supercell **

[Wien] negative value of force FGL

2011-05-26 Thread Karen tim
Dear *Laurence Marks* thank you very mach Tim -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110526/83324d26/attachment-0001.htm

[Wien] Data meaning in WIEN2K

2011-05-25 Thread Karen tim
Dear Prof. Peter BALAHA can you tell me what : DUPxxx DTOxxx NUPxxx NTOxxx CUPxxx CTOxxx FCAxxx FGLxxx refers to thank you. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/5d51be08/attachment.htm

[Wien] Data meaning in WIEN2K

2011-05-25 Thread Karen tim
Dear Stefaan thank you for your replay* are there any reference other than the UG thanks * See section 4.4 of the usersguide and/or explanatory sentences just before these labels in the case.scf file. Stefaan * can you tell me what : ** DUPxxx ** DTOxxx ** NUPxxx ** NTOxxx ** CUPxxx ** CTOxxx

[Wien] errors WIEN2K

2011-05-25 Thread Karen tim
Dear *Tetyana Zayar *please use the W2web user interface its more simples for every one* * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/988f0925/attachment.htm

[Wien] wrong MMT with LSDA ??

2011-05-24 Thread Karen tim
Respected Prof. Blaha, I am running wien version 11.1 with operating system fedora 12, fortran compiler PGI . I am running this case (EP.struct , supercell) using this input Title P LATTICE,NONEQUIV.ATOMS: 8 MODE OF CALC=RELA unit=ang 7.55269 7.55269 22.21380 90.0 90.0