You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
In MPA calculations for a metallic system, when the first value of DmRngeXm is zero, for instance
% DmRngeXm
0.000000 | 2.721138 | eV # [Xm] Damping range
%
the calculation may fail without errors in the logs. In my case I saw these lines in the slurm output: ** On entry to ZGEBAL parameter number 3 had an illegal value
The reason is the zero imaginary part in the first pole, which likely causes NaN in the MPA solver routine.
A check on this value could be introduced to cleanly stop the execution with a clear error message.
The text was updated successfully, but these errors were encountered:
Also for metallic system, now referring to PPA calculations, it could be useful to allow to control Im(ω) for the calculations of Xp at Re(ω)=0. Currently, Im(ω) is set to 0 and in the calculations of Xp it is kept a negligible Re(ω), but for metallic systems one may prefer a finite damping through Im(ω) to avoid potential numerical problems.
In MPA calculations for a metallic system, when the first value of DmRngeXm is zero, for instance
the calculation may fail without errors in the logs. In my case I saw these lines in the slurm output:
** On entry to ZGEBAL parameter number 3 had an illegal value
The reason is the zero imaginary part in the first pole, which likely causes NaN in the MPA solver routine.
A check on this value could be introduced to cleanly stop the execution with a clear error message.
The text was updated successfully, but these errors were encountered: