My current system is having a space group no 194
[SuddhasattwaGhosh]
The SCF cycle converges for 12000 k-points with APW+lo with rkmax 8.00, 8,5,
9.00, 9.5 and 10.0
The Fermi energy in the .scf2 file changes from 0.67 to 0.70 in case of
rkmax of 10.00 (Emax is 2.5)
I guess rkmax is quite
Dashora
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I checked with your struct file.
The problems occur in symmetso because of your monoclinic angle beta.
As temporary fix, just edit case.struct and put beta to 89.9 degree; run
initso; and
afterwards change it back to the desired angle.
Peter Blaha
?? schrieb:
Dear Prof. Blaha and Wien Users,
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