mirror of https://gitlab.com/QEF/q-e.git
18 lines
629 B
Plaintext
18 lines
629 B
Plaintext
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These examples illustrate how to use pw.x and ph.x to calculate
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phonon frequencies at Gamma and K for graphite using
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DFT+D2 (Grimme), vdW-DF, vdW-DF2 and rVV10
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The number of k points and cutoff are set to very small
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values in order to have a fast testing case to compare with.
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Much denser k-point grids and higher cutoff values are needed
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in order to obtain converged results.
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As for the xc functional that should be used in combination with
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vdW xc functionals (set to pbe in the example in order not to
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upload too many pseudopotentials) it actually is as follows:
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rw86 for rVV10, rw86 for vdw-df2, revpbe for vdw-df
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