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23 lines
626 B
Text
23 lines
626 B
Text
# vdW-DF2: K. Lee, E.D. Murray, L. Kong, B.I. Lundqvist, and D.C.
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# Langreth, "Higher-accuracy van der Waals density functional,"
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# Physical Review B 82, 081101(R) (2010).
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#
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# CUTOFF should be optimised for accuracy and efficiency
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#
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&XC
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&XC_FUNCTIONAL
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&GGA_X_RPW86
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&END GGA_X_RPW86
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&PW92
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&END PW92
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&END XC_FUNCTIONAL
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&vdW_POTENTIAL
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DISPERSION_FUNCTIONAL NON_LOCAL
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&NON_LOCAL
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TYPE LMKLL
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VERBOSE_OUTPUT
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KERNEL_FILE_NAME vdW_kernel_table.dat
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CUTOFF 50
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&END NON_LOCAL
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&END vdW_POTENTIAL
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&END XC
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