[Wien] Fermi level
Hello, I have calculated the Fermi level :FER : F E R M I - ENERGY(TETRAH.M.)= 0.78830 Fermi level = 0,7883 Ry Relative to what is taken to zero in the program? And another question When we write Ecut=-7.0 We cut the levels below -7.0 Ry relative to some zero. ___ 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] Parallel computing
Hi, I have a question. I do my calculations on supercomputer. It is located on one node 12 cores (processors). If the number of k-points higher than the number of processors, as happens parallelization The first stage of parallelization goes on to-point to different processors. The second stage goes parallelization rate of 1 k-points on multiple processors. Do I understand correctly or not. ___ 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] reletivistic effects
Hello, I am a user of software package WIEN2k. In their calculations, I use PBE-GGA. I've been doing calculations of iron. Are the calculations in my relativistics effects. If yes that as. ___ 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] Modeling gas
Hi, I need to calculate the energy of dissolution. Whether it is possible to simulate the gas molecules (for example nitrogen)? Well if WIEN2k will describe the triple bonds? Thank you in advance Ridnyi Yaroslav. ___ 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
