[Wien] Run-time problem
Dear Dr. Blaha, Thank you for your reply. As you have asked, here is the result of the commands: echo $WIENROOT /tmp_mnt/home/server5.u8/apd01/wien2k and which lapw1 /tmp_mnt/home/server5.u8/apd01/wien2k/lapw1 Also I am using C-shell and the .cshrc file has the entries from wien2k. (~/.bashrc Permission denied) I have also opened the user interface w2web and found that after constructing the the structure file (.struct) it is not generating the .inst file which should generate automatically, I think. Please help me in sorting this out. Debojyoti Mukherjee -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090612/b946001a/attachment.html
[Wien] tetra produces NaN
Dear colleagues, when using tetra (WIEN2k 9.1), compiled with the Intel Fortran compiler 11.0, occasionally the calculation of DOS and partial DOSs results in 'NaN' for single energy values. This is a matter of numerical precision. When compiling tetra with the option: -fp-model precise , which disables optimization that can change the result of floating-point calculations, the problem wasn't observed up to now. The effect of this compiler option on the performance of the program seems to be marginal. Best regards Ulrich Wedig -- - Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 Heisenbergstr. 1 70569 Stuttgart U.Wedig at fkf.mpg.de -
