Problem of using USPEX with Quantum Espresso

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Егор Бескопыльный

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Jul 20, 2020, 11:10:20 AM7/20/20

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I have started EX33 (with Quantum Espresso) by changing whichCluster and numParallelCalcs (INPUT file attached). The calculation is completed, but during the calculation I have got several errors:

Structure10 step1 at CalcFold1

Quantum Espresso 1st SCF is not done

/home/yegor/USPEXFiles/USPEX/application/archive/examples/testExample/CalcFold1

Structure10 step1 at CalcFold1

Quantum Espresso 1st SCF is not done

/home/yegor/USPEXFiles/USPEX/application/archive/examples/testExample/CalcFold1

Structure10 step1 at CalcFold1

Quantum Espresso 1st SCF is not done

/home/yegor/USPEXFiles/USPEX/application/archive/examples/testExample/CalcFold1

The file with the terminal output is attached. What's wrong with it?

INPUT.txt

terminal_output.txt

Dmitry Volkov

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Feb 26, 2021, 6:20:22 PM2/26/21

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Dear user,

Some structures during the relaxation and further energy calculations might not converge. This behavior, in general, is quite normal and expected. As I may see from your output, the whole calculation process went normally and was completed successfully.

To sum up, when a few structures showing message SCF is not done, it's not a crucial error of QE or any other abinitio code (i.e., VASP), and the results of the computations are still reasonable.