Dear Dr. Blaha, Dr. Cottenier, In my cases with regard to heavy elements, my calculations invariably fails at the SAME error (whatever ERROR started this thread of posts !!!) if I do not use the -in1ef switch. (RMT=2.5 Rk_max=8.0, kpoints about 3000) The -in1ef switch VERY NICELY changes the linearization energies and I don't get any warnings during the SCF. A typical in1c file (generated using -in1ef) I paste below for a 32 atom P1 cell.
WFFIL EF=.35314 (WFFIL, WFPRI, ENFIL, SUPWF) 8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.23 0.001 STOP 1 1 -1.27 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.23 0.001 STOP 1 1 -1.27 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.09 0.001 STOP 1 1 -1.16 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.09 0.001 STOP 1 1 -1.16 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.5 541 emin/emax/nband Without the -in1ef switch, I get a lot of warnings..... My only recommendation is (if it is acceptable to the developers) that not to deactivate/discard the -in1ef switch in Wien2k_13 version. Thank you Suddhasattwa _______________________________________________ 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
