mirror of https://github.com/phonopy/phonopy.git
85 lines
2.5 KiB
Plaintext
85 lines
2.5 KiB
Plaintext
xc pw-lda
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k_grid 2 2 2
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compute_forces .true.
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################################################################################
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#
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# FHI-aims code project
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# VB, Fritz-Haber Institut, 2009
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#
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# Suggested "light" defaults for C atom (to be pasted into control.in file)
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# Be sure to double-check any results obtained with these settings for post-processing,
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# e.g., with the "tight" defaults and larger basis sets.
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#
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################################################################################
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species C
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# global species definitions
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nucleus 6
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mass 12.0107
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#
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l_hartree 4
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#
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cut_pot 3.5 1.5 1.0
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basis_dep_cutoff 1e-4
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#
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radial_base 34 5.0
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radial_multiplier 1
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angular_grids specified
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division 0.3326 50
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division 0.5710 110
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division 0.7727 194
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division 0.8772 302
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# division 0.9334 434
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# division 0.9625 590
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# division 0.9924 770
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# division 1.0230 974
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# division 1.4589 1202
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# outer_grid 974
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outer_grid 302
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################################################################################
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#
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# Definition of "minimal" basis
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#
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################################################################################
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# valence basis states
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valence 2 s 2.
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valence 2 p 2.
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# ion occupancy
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ion_occ 2 s 1.
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ion_occ 2 p 1.
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################################################################################
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#
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# Suggested additional basis functions. For production calculations,
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# uncomment them one after another (the most important basis functions are
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# listed first).
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#
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# Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
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#
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################################################################################
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# "First tier" - improvements: -1214.57 meV to -155.61 meV
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hydro 2 p 1.7
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hydro 3 d 6
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hydro 2 s 4.9
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# "Second tier" - improvements: -67.75 meV to -5.23 meV
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# hydro 4 f 9.8
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# hydro 3 p 5.2
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# hydro 3 s 4.3
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# hydro 5 g 14.4
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# hydro 3 d 6.2
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# "Third tier" - improvements: -2.43 meV to -0.60 meV
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# hydro 2 p 5.6
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# hydro 2 s 1.4
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# hydro 3 d 4.9
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# hydro 4 f 11.2
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# "Fourth tier" - improvements: -0.39 meV to -0.18 meV
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# hydro 2 p 2.1
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# hydro 5 g 16.4
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# hydro 4 d 13.2
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# hydro 3 s 13.6
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# hydro 4 f 17.6
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# Further basis functions - improvements: -0.08 meV and below
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# hydro 3 s 2
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# hydro 3 p 6
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# hydro 4 d 20
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