Dear Wien2k users, The case.in1c for my simulation is as below; The case.in1c file is as below; WFFIL EF=.3000 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -3.87 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -1.80 0.0010 CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -3.87 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -1.80 0.0010 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -6.31 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -3.78 0.0001 STOP 1 2 0.30 0.0010 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -6.50 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -3.97 0.0001 STOP 1 2 0.30 0.0010 CONT 1 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -9.51 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -6.09 0.0001 STOP 1 2 0.30 0.0000 CONT 1 2 -1.54 0.0010 CONT 1 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -9.51 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -6.09 0.0001 STOP 1 2 0.30 0.0000 CONT 1 2 -1.54 0.0010 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -6.50 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -3.97 0.0001 STOP 1 2 0.30 0.0010 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -6.31 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -3.78 0.0001 STOP 1 2 0.30 0.0010 CONT 1 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -9.51 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -6.09 0.0001 STOP 1 2 0.30 0.0000 CONT 1 2 -1.54 0.0010 CONT 1 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -9.51 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -6.09 0.0001 STOP 1 2 0.30 0.0000 CONT 1 2 -1.54 0.0010 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.46 0.0010 CONT 1 1 0.30 0.0000 CONT 1 K-VECTORS FROM UNIT:4 -12.9 1.5 537 emin / de (emax=Ef+de) / nband
The message appeared at the bottom of case.scf2up file is as below; QTL-B VALUE .EQ. 8181.23636 in Band of energy -3.88220 ATOM= 5 L= 2 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.8181.24 in Band of energy -3.88220 ATOM= 5 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) With regards ------------------------ Biswajit Mandal PhD Research Scholar Department of Physics IIT Patna Bihta, Patna-801103 INDIA
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