[Wien] Warning in total energy

[Laurence Marks]

The "Restarting" is probably a minor bug. If it only occurs once you can
ignore it.
The other one you can ignore.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 2, 2021, 06:46 Anupriya Nyayban <mamaniphy at gmail.com> wrote:

> Dear experts and users,
>
> I have done the scf calculation (parallel) of a structure of 2_P-1 space
> group varying 6-8 RKmax from a HPC (Processor: dual socket 18 core per
> socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in
> balanced configuration, Operating system: CentOS-7.3, using compiler/intel
> 2018.5.274) with Wien2k19.1. I have seen that warning appears in the total
> energy for last few steps of scf file corresponding to each RKmax.
> Analysing the scf file, I have seen the following warning messages:
>       "Warning: Error in reading files, restarted.
>         Warn: P(J, JATOM) almost zero (-0.487E-03). Shifted energy by
> -0.01 down to 0.2949".
> I could see there is no other error. Prof. Laurence Marks once suggested
> this is due to a compiler bug. If this is the case, what should I do (May I
> proceed with the calculations)?
> Any suggestion is highly appreciated.
>
> Thank you!!
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
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