19.04.2018 12:45, Md. Fhokrul Islam wrote:
I am not sure if the problem is with lapwso. All the output files from
lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2
files have only these lines:
TEMP.-SMEARING WITH 0.00500 Ry
-S / Kb = -5.64060904
-(T*S)/2 = -0.00705076
Chem Pot = 0.25857200
Bandranges (emin - emax) and occupancy:
:WARN :BAN00001: 1 -9.849452 -7.837911 1.00000000
It is bit confusing for me that I am encountering this problem only for
this system.
I didn't see if you have sent the initial files: .struct, in0,in1,in2,
inso, klist. The output files: error, dayfile...
Better send them.
Best wishes
Lyudmila Dobysheva
------------------
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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