hello
I have a calculation where the PBE cycle runs without problems, but the
mBJ part stops with an error in lapw0.
error: command /WIEN2K/12.1/lapw0 lapw0.def failed
if i well user wien2k 13.1, can I exceed this error without user fftw3?
cordially
Hi,
I tried using mbj , I have running the calculation of materials pure (
supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of
this materails the gap is become Eg = -99.99 eV ( metalic) , (note that
with only GGA I don't found this problem. just with MBJ)
not include the gamma
point and there is a sharp cross over at the gamma point. Either
way the band structure should give a closer hint as to what is
happening.
Regards,
Michael Sluydts
Op 13/09/2013 10:19, Amine Slassi schreef:
Hi,
I tried using mbj , I have running
hi,
I made a calcule scf with mbj for a systeme with doping. but i found a problem
in lapw1. the error appears when the scf close to converge.
lapw1.error
'select' - no energy limits found for atom 5 L=1
'select' -E- bottom -2.32207 E-top -200.000
please help me
Hello,I tried to calculate the ground state energy of a metallic system. but
the SCF stopped at LAPW2 with a errors message:
Error inLAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -9.35915
'FERMI' -
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