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kavanase / vaspup2.0

VASP Convergence Testing (for Energy & Dielectric Constants)
MIT License
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Hi Sean. This is Xiangchao. I Created data-converge-revised. The bc c… #5

Closed KlausMeng closed 1 year ago

KlausMeng commented 1 year ago

… command cannot recognise the output of checkforce in sci-form. I added a function to convert sci-output to common numerical forms.

i was doing convergence test of Li2S on vasp and checkforce gave remainder such as 1e-05. Such forms cannot be recognised by bc command. Therefore, a new function was defined within the data-converge to convert sci-forms to numerical forms. I did not check data-converge-magnet. There might be the same issue.

kavanase commented 1 year ago

Hi Xiangchao, thanks for this! I've integrated this change to data-converge and data-converge-magnetic now, as well as some formatting updates 😃