[Wien] Core and valence electron
Dear Prof. Blaha and Wien2k user, I have been trying to calculate DOS of a Eu based mixed valence system using GGA+U approximation. I have used U = 8eV, as a standard value for an Eu ion. Experimentally the compound is known as a mixed valence system with valence of Eu = 2.5 (in between 2+ and 3+) but the DOS gives us a fully occupied 4f state 2 eV below the Fermi level, just like a localized 4f state of a Eu2+ ion. Where as, In a mixed valence state, the 4f state should lie at the Fermi level. Do I need to change something in the input file to get the desired result? Like changing the core and valence configuration of Eu in lstart? I do this by change the encut of lstart, however ,it alwalys say the charge leak, so is there anyone can help me? Any help will be appreciated. Thanks and Regards, Uday Dept. of Physics IIT Kanpur ___ 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] Running TiC: setrlimit(): WARNING: Cannot raise stack limit
Dear WIEN2k user, I am following the manual and calculate TiC. After I clicked run SCF, I got error message setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument LAPW0 END. The code was downloaded from the wien2k website one month ago. The code was installed in our computing cluster. I saw a thread *http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/015122.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/015122.html*. It seems like the problem was solved when older W2kutils.c was replaced by newer W2kutils.c sent by professor Marks. However, I was not able to download that W2kutils.c from the thread website. Also the code I downloaded is the newest version already. Any suggestions? Thanks ! ___ 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
