Dear Peter Bala and other wien2k users I am running SCF calculations for Se (structure is attached) with WCGGA and LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves exhausted) appear and I try to solve it as suggested in M. list (like increasing Rkmax,switching to broading method TEMP=0.002, decreasing kpoints) ut the proplem is still appearing.
Then I used LSDA and tis time the error arises in LAPW 1 and its statement is Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.00000 E-top -200.00000 According to UG and M.list suggestions ( decresing Rkmax, switching to broading method (TEMP=0.02), increasing Gmax values, reducing mixing factor to 0.1 and switching to PRATT mixing scheme, increasing difference between Gmax and Gmin) but the same error persists. Kindly suggest me the possible solution. With thanks and regards. M. Sajjad
Te.struct
Description: Binary data
_______________________________________________ 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
