[Wien] plotting difficulty

2011-04-30 Thread AJAY SINGH VERMA
was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110430/a49dd89f/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: ATT1 URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110430

[Wien] Guidance about Apple Mac Pro

2011-04-30 Thread Paweł Leśniak
Hello, I would say it should be no problem at all. First of all, this Apple is based on Intel Xeon CPU (Nehalem or Westmere), so one can install any Linux distribution on it, and there's no difference at all between this kind of installation and any regular workstation running Linux. Secondly,

[Wien] HI

2011-04-30 Thread Rajagopalan Mathrubutham
9790714283 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110430/cc4a3079/attachment.htm

[Wien] HI

2011-04-30 Thread Peter Blaha
When you use a recent version of WIEN2k you should NOT play with mixing. Instead, use more k-points TEMP or TEMPS in case.in2 (with increasing broadening parameter). In case your compond is a Holmium oxide (not clear from the formulae ???) you may also have to use LDA+U in order to get an

[Wien] plotting difficulty

2011-04-30 Thread Peter Blaha
Repeating the same question is not very helpful. Most likely nobody answered because nobody really knows what exactly your problem is. a) I assume you are using the most recent WIEN2k version. Some older versions have a problem. b) With plotting do you mean charge density plotting ??? Do you

[Wien] lapw1 failed

2011-04-30 Thread Peter Blaha
But check the final results with RKMAX 3 or 3.5 !! Am 29.04.2011 23:44, schrieb Yang Ding: Dear prof. Marks, I reduced the Rkmax to 2.5 , and now calculation is going well. Many thanks for the help! best regards, Yang Ding On 4/28/2011 11:49 PM, Laurence Marks wrote: The size/plane