Try reducing "beta" On Wed, Aug 31, 2011 at 8:07 AM, WF <windbellklbh at gmail.com> wrote:
> Hello everyone,**** > > I am doing calculation of Bi2Se3 with vdW-DF functional, but it > really hard to converge. After several iterations it keeps to prompt things > like:**** > > ** ** > > iteration # 58 ecut= 60.00 Ry beta=0.70**** > > CG style diagonalization**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 2 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 2 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 1 eigenvalues not converged**** > > c_bands: 2 eigenvalues not converged**** > > c_bands: 2 eigenvalues not converged**** > > c_bands: 2 eigenvalues not converged**** > > c_bands: 2 eigenvalues not converged**** > > **** > > and will not converge in 1000 iteration.**** > > ** ** > > But the calculation of LDA and PBE can converge, however. All > pseudo-potential is generated by ld1.x with same parameters except > functional.**** > > ** ** > > I have tried to change some parameter in SCF but it doesn?t seem > to be helpful. Is there any suggestion for this problem?**** > > ** ** > > Thanks.**** > > ** ** > > F,Wu**** > > ** ** > > -----------------------------------------------------------**** > > F, Wu**** > > College of Chemistry and Molecular Engineering**** > > Peking University**** > > ----------------------------------------------------------**** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110902/6b7cdcf5/attachment.htm
