[Wien] password problem

2009-10-20 Thread John Rundgren
Dear all, I can no longer make "runSCF" because of a password problem. The reason may be that my Ubuntu has been automatically updated to include some extra security. Therefore, I consult User's Guide 11.3.1 about firewalls. I use a single PC. The terminal window of my home directory shows "Pen

[Wien] password problem

2009-10-20 Thread Ricardo Faccio
Hi John One question: Do you have this problem only for w2web? or Do you have this problem running from shell? Regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA

[Wien] password problem

2009-10-20 Thread Laurence Marks
One comment: capital letters in computer/user names create chaos, the unix philosophy is to ALWAYS use lower case for these. You may be able to get around this by using the IP number (instead of Penelope), localhost or 127.0.0.1. However, other things in the OS may be broken and it is probably safe

[Wien] meaning of G vectors for local orbitals

2009-10-20 Thread katrusiat
Dear Wien2k community, dear Prof. Blaha, What is the meaning of the lattice vectors G for local orbitals? The local orbitals have nothing to do with the plane waves that are characterized by G, but still when the expansion coefficients for the eigenvectors are made written in case.output1, one c

[Wien] meaning of G vectors for local orbitals

2009-10-20 Thread Peter Blaha
The LOs are connected to ONE SINGLE plane wave in order to guarantee symmetry constrains (eg. the LO for Si at the first site must be symmetrized and have inversion symmetry for the Si atom at the equivalent site. Note, that am Alm(G) in LAPW is connected to ALL G vectors and the G-vector deter