[Wien] About calculating the ELNES by k point parallel

2013-01-15 Thread bjwang
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[Wien] About calculating the ELNES by k point parallel

2013-01-15 Thread Peter Blaha
a) Do you have installed the latest version and checked the mailing list about possible previous bug reports + fixes ? b) try in non-parallel:x lapw1; x qtl -telnes c) try again in parallel: x lapw1 -p;x qtl -telnes -p Let me know the result. On 01/15/2013 08:03 AM, bjwang wrote: Hi,

[Wien] About calculating the ELNES by k point parallel

2013-01-15 Thread Gavin Abo
The error at this link looks the same: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015830.html On 1/15/2013 1:02 AM, Peter Blaha wrote: a) Do you have installed the latest version and checked the mailing list about possible previous bug reports + fixes ? b) try in

[Wien] CORE electrons leak out of MT-sphere !!!!

2013-01-15 Thread Laurence Marks
thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130115/0c6a6491/attachment.htm

[Wien] question

2013-01-15 Thread Hajar Nejati
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[Wien] question

2013-01-15 Thread Stefaan Cottenier
The same vector (force) with length 44.278 (in your example) has different coordinates, depending on the axes system you use to express these coordinates. For :FOR, the first number is the length of the vector, the following three numbers are the coordinates. For FCA and FGL, only the