[Pw_forum] (no subject)

[Axel Kohlmeyer]

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
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.