Dear Wu ! Can you please paste your complete input file so that we can take a look and may be able to tell where is the problem.
On Sat, Sep 3, 2011 at 6:36 AM, WF <windbellklbh at gmail.com> wrote: > Dear Mohnish: > Thanks for our advices. I tried beta = 0.1 and 0.2, and those > message is postponed to 100+ iteration, but the convergence still cannot be > achieved. > > > On Fri, Sep 2, 2011 at 11:45 AM, mohnish pandey <mohnish.iitk at gmail.com> > wrote: > > 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**** > > > > ** ** > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > - > Regards > > ----------------------------------------------------------- > 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/20110903/6894c488/attachment.htm
