[Wannier] problem in nscf
assa at igcar.gov.in
Thu Nov 13 08:47:55 CET 2008
I am a new user of WANT
I am trying to do transport calculation of ZnO nanowire and I have taken these
two potentials from the PWSCF PP list
Zn.pbe-van.UPF and O.pbe-van_bm.UPF. The scf calculation has been finished
successfully, but during nscf calculation , the nscf.out file stops with the
" Band Structure Calculation
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged"
and the nscf.err file shows
"Warning: No xauth data; using fake authentication data for X11 forwarding"
can anybody please help me to figure out what is wrong ..I suppose it may a
problem with the potential.is it correct?
and if so, is anybody having pseudo potentials of same flavour for both Zn and
thanks in advance
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