[Wien] (no subject)
Dear all, I am running optimization of the Fe-Si structure under a cubic symmetry. After performing volume cell optimization I tried to calculated the electronic properties especially the band structure. Unfortunately I have got the following error message: ERROR: incorrect classes 0.4u 0.0s 0:00.47 100.0% 0+0k 0+408io 0pf+0w Please note that I have not included the magnetic properties of Fe in my calculation. Thank you for your help ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Problem in displaying Energy/ volume curve
Hello everyone I am a new beginner using wien2k software. To make initial training I have started optimizing Al " as an example". I have run optimize volume, c/a-ratio for a cubic structure. The calculation arrived at its end but no figure is plotted. I was expecting to see the Energy vs Volume figure but nothing is plotted. For your information xcrysden is seems working well as i can see the structure. Can please advice. Tahar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
