From assa at igcar.gov.in Thu Nov 13 08:47:55 2008 From: assa at igcar.gov.in (Assa Aravind) Date: Thu, 13 Nov 2008 13:17:55 +0530 (IST) Subject: [Wannier] problem in nscf Message-ID: 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 From marzari at MIT.EDU Thu Nov 13 08:53:56 2008 From: marzari at MIT.EDU (Nicola Marzari) Date: Thu, 13 Nov 2008 10:53:56 +0300 Subject: [Wannier] problem in nscf In-Reply-To: References: Message-ID: <491BDD14.2000206@mit.edu> 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. nicola 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 > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- --------------------------------------------------------------------- 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 From assa at igcar.gov.in Fri Nov 14 10:10:30 2008 From: assa at igcar.gov.in (Assa Aravind) Date: Fri, 14 Nov 2008 14:40:30 +0530 (IST) Subject: [Wannier] Wannier Digest, Vol 16, Issue 1 In-Reply-To: References: Message-ID: Dear Nicola. Thanks for the reply. After looking into the pwscf forum I got the impression that eigen value convergence problem is related to the diagonalisation scheme which is being used. anyway the code proceeds even with that message asa