[Wannier] problem in nscf

Nicola Marzari marzari at MIT.EDU
Thu Nov 13 08:53:56 CET 2008

Dear Assa,

this is a quantum-espresso question, rather than wannier (not to mention
want, that is a different project).

If you search the archives in pw_forum, you'll find it discussed 
extensively,  but it should not be a problem, if the code does not
stop with an error.

Note that the xauth message is unrelated, and not an error at all.


Assa Aravind wrote:
> Hi all..
> 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 
> following error..
>     "  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 
> O
> thanks in advance
> Assa Aravindh
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> Wannier at quantum-espresso.org
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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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