On Mon, Jul 9, 2012 at 1:53 PM, Anjali Singh <anjalisinghromi at gmail.com> wrote: > I am doing phonon calculation for Boron Nitrite system with 96 atom > every time i am getting error which says > > Self-consistent Calculation > > Pert. # 1: Fermi energy shift (Ry) = NaN NaN
the NaN is a "very bad sign (tm)". there is likely something fundamentally wrong with your input or the data it is pointing to. have you tried running the same kind of calculation with a simpler/smaller system? axel. > iter # 1 total cpu time : 11235.6 secs av.it.: 3.6 > thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = NaN > kpoint 1 ibnd 193 solve_linter: root not converged NaN > kpoint 2 ibnd 193 solve_linter: root not converged NaN > kpoint 3 ibnd 193 solve_linter: root not converged NaN > kpoint 4 ibnd 193 solve_linter: root not converged NaN > kpoint 5 ibnd 193 solve_linter: root not converged NaN > kpoint 6 ibnd 193 solve_linter: root not converged NaN > kpoint 7 ibnd 193 solve_linter: root not converged NaN > > Pert. # 1: Fermi energy shift (Ry) = NaN NaN > > iter # 2 total cpu time : 17553.7 secs av.it.: 200.0 > thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = NaN > kpoint 1 ibnd 193 solve_linter: root not converged NaN > > > can somebody help me > -- > With Thanks and Regards > Anjali Singh > Material Theory Group > Theoretical Science Unit > Jawaharlal Nehru Centre for Advanced Scientific Research > Jakkur,Bangalore 560 064 > India > email id : anjalisinghromi at gmail.com > phone no:+91-89703-58107 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.