date:20111121

[Wien] Missing data in DOS plot data file

2011-11-21 Thread Peter Blaha

Check case.qtlup/dn. Are there some NaN as well ? It could come from some not well set energy parameters. Am 21.11.2011 02:58, schrieb J. K. Balamurugan: Dear Wien2k developers and users, I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and

[Wien] warning during initialization

2011-11-21 Thread Yundi Quan

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/2021/2cf8d3ae/attachment.htm

[Wien] warning during initialization

2011-11-21 Thread Peter Blaha

That's not a problem. This is the desired behaviour. While a program (eg. lapw1) is running, it puts something into lapw1.error and only when it finishes properly, the content of this file will be removed. Otherwise I cannot find out if somebody/somthing has kill the lapw1 executable. Am

[Wien] warning during initialization

2011-11-21 Thread Yundi Quan

.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/2021

[Wien] Missing data in DOS plot data file

2011-11-21 Thread Parker, David S.

Dear J K and everyone else: The instructions below were helpful in solving a problem With tetra producing some DOS and partial DOS values as 'NaN' despite the lack Of an 'NaN' in the corresponding case.qtl file. To fix just add the flag (-fp-model precise) below at the end Of this line in the