Dear Sir,

There is a bug in the ground state script of Si during phonon dynamical matrix and dispersion calculation. The script runs fine when only one processor is used. But for more than one, the log shows error and stops.

:

iter # 3 total cpu time : 10.8 secs av.it.: 10.0

thresh= 3.525E-05 alpha_mix = 1.000 |ddv_scf|^2 = 3.252E-10

kpoint 1 ibnd 5 solve_e: root not converged NaN

kpoint 1 ibnd 5 solve_e: root not converged NaN

kpoint 1 ibnd 5 solve_e: root not converged NaN

.

.

.

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Error in routine broyden (1):

factorization

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Can you please correct this...

With regards,

Sitangshu