[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 -200.0 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 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
Re: [Wien] Virtual Crystal Approximation
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: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Hena Das [hd...@cornell.edu] Gesendet: Donnerstag, 12. Dezember 2013 00:56 An: wien@zeus.theochem.tuwien.ac.at 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 -200.0 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 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 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
Re: [Wien] Virtual Crystal Approximation
You are not doing virtual crystal approximation (where one changes the occupation by a few tenth of an electron), but you are changing the atom. If you change Z by two, do also the initialization with an atom of Z=Z(W)+1,2,3,... Am 12.12.2013 00:56, schrieb Hena Das: 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 -200.0 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 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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
