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
