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 <mamani...@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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfwlA4bBoe4clNYUjXsmcmraYC-racHXoReaKuFzTp2I903hTeeIgUgjFJt_ZzaolF3vFg$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfwlA4bBoe4clNYUjXsmcmraYC-racHXoReaKuFzTp2I903hTeeIgUgjFJt_ZzZGZDe45Q$ >
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