[Wien] DOS for -eece or -orb

2008-07-17 Thread Peter Blaha
Just use: x lapw2 -c -up/dn -so -p -qtl (-eece is used to tell the programs to calculate the HF-potential and to apply it in lapw1/lapwso). For the DOS you will use these eigenvalues and you do not need to specify -eece. PS: When you want a better k-mesh or a band structure, you must use x

[Wien] About executable version

2008-07-17 Thread Oleg Artamonov
Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately,

[Wien] About executable version

2008-07-17 Thread Peter Blaha
A new WIEN2k_08_executables.tar.gz (updated qtl) is on the web. Oleg Artamonov schrieb: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k

[Wien] lapw1 error

2008-07-17 Thread Santhy Jaiker
your favourite Yahoo! Group. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080717/cee05de0/attachment.html

[Wien] About executable version

2008-07-17 Thread Laurence Marks
While this will probably work, a word of caution. In some recent linux versions LD_LIBRARY_PATH is not exported when you run a job using the at command, so this may not work in all cases. The best solution is probably to ensure that the ifort/mkl libraries are appropriately added. Some options: 1)

[Wien] About executable version

2008-07-17 Thread Oleg Artamonov
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/20080717/762254b6/attachment.html