[Wien] [Wien2k] Fermi Energy in case.in1 file

2009-12-10 Thread Ghosh SUDDHASATTWA
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

[Wien] Calculation for thin films

2009-12-10 Thread alpa dashora
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[Wien] Calculation for thin films

2009-12-10 Thread pascal boulet
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[Wien] problem when including spin-orbit

2009-12-10 Thread Peter Blaha
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,