If you change Z of (the atom you initially named) W by one, that is from 74 to 75, then you have Re but NOT W ! Wien does not care how you name an atom but only the number of Z matters and Z=75 is definitely not longer tungsten.
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: [email protected] [[email protected]]" im Auftrag von "Hena Das [[email protected]] Gesendet: Donnerstag, 12. Dezember 2013 00:56 An: [email protected] Betreff: [Wien] Virtual Crystal Approximation Dear All, Using Virtual Crystal Approximation I am trying to do total energy calculation by varying occupancy of 5d level of W^+6 ion. I did a normal initialization first, and afterwards changed Z in case.struct and case.in2 (not in case.inst) and then submitted a scf calculation. Change in occupancy by one worked well. However for higher than one, like two, three or more, I got the following error: Error in LAPW1 'SELECT' - no energy limits found for atom 4 L= 0 'SELECT' - E-bottom -3.51089 E-top -200.00000 I have tried all suggestions given in the "Trouble shooting", but still getting the same error. Please help me to solve this problem. Thank you. Best regards, Hena Das _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
