Thank you for your suggestions. Yes I realize I was doing wrong.
________________________________________ From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Thursday, December 12, 2013 1:48 AM To: A Mailing list for WIEN2k users Subject: 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 -200.00000 > > 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 > 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 _______________________________________________ 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