mirror of https://gitlab.com/QEF/q-e.git
38 lines
1.7 KiB
Plaintext
38 lines
1.7 KiB
Plaintext
This directory contains examples of PAW generation and testing.
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In the input/ directory you will find some input files for ld1.x;
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these input files were used to generate PAW datasets in autumn 2007
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and spring 2008. The resulting datasets should be reasonably well
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behaved and tested but, as the PAW implementation in ld1.x is still
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young, they cannot be guaranteed to be 100% safe.
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In the oxygen/ directory you will find an example on how to set up
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a pseudopotential test for oxygen.
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The file gen.in is used to generate the dataset, test.in tests a few
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sample configurations, spin.in can be used to test a few configu-
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rations in LSDA. Check that the results match the ones in oxygen/ref
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directory.
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Remember that testing a pseudopotential with ld1.x is useful, but
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is not sufficient to prove its transferability.
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The "test" script in this directory will generate all the datasets
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and run the oxygen test, the outputs will be saved in the results/
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directory. Furthermore it will use the script plot_dlog to generate
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a graph of logarithmic derivative and partial wave expansion for
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each input.
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The resulting plots should be read as follow: for each
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angular momentum, up to the maximum present in the atom, the
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all-electron and pseudo logarithmic derivative are plotted, if the
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pseudo-derivative has a divergence which is not present in the all-
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electron one, there is probably a ghost state. The plot of plane-wave
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expansion shows how good is the basis of localized wavefunctions
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inside the augmentation spheres, it should never be higher than 0.1%
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in the 0-2 Ry range.
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If you wish to check that ld1.x is working correctly you can compare
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results/ with reference/ and check that the results are the same.
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