Dear Users,
I am doing calculation for Silver (Ag). after runing the run_lapw I am getting
error in scf file starting from the first iteration as follows
QTL-B VALUE .EQ. 2.46250 in Band of energy 0.58656 ATOM= 1 L= 2
Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L
:WARN : QTL-B value eq. 2.46 in Band of energy 0.58656 ATOM= 1 L= 2
:WARN : You should change the E-parameter for this atom and L-value in case.in1
(or try the -in1new switch)
the Case.in1 file is as follows:
WFFIL EF=.4360053997 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 (R-MT*K-MAX;
MAX L IN WF, V-NMT
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -3.89 0.001 STOP 1
2 0.30 0.005 CONT 1
0 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 1.5 19 emin / de (emax=Ef+de) / nband
Where I should make change and with what value of energy parameter. If you can
explain with reason then it will be more helpful for other element or compounds.
Thanks and regards
Saurabh Singh
IIT Mandi
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