README
1Si phonon dispersions with TURBOMOLE
2
3The crystal structure in TURBOMOLE format is defined by files "control" and "coord".
4This is the default file name scheme for the TURBOMOLE interface and therefore
5the parameter "-c control" is not needed
6
7The Si crystal structure is defined with the conventional unit cell (eight atoms).
83x3x3 supercells of the conventional cell are used for the phonon dispersion calculations.
9PRIMITIVE_AXES is defined in band.conf to create the phonon dispersions for the primitive cell.
10
111) Create displaced supercells:
12 phonopy --turbomole --dim="3 3 3" -d
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14 The displaced supercells are created in subdirectories "supercell-NNN".
15 Complete TURBOMOLE inputs need to be prepared manually in the subdirectories.
16 Please pay special attention on the k-point mesh.
17 Use tight SCF convergence criteria such as $scfconv 10
18 The following settings in the $riper data group may help convergence:
19 pqmatdiag on
20 pqsingtol 1.0d-7
21
222) Run the supercell input with TURBOMOLE or use the pre-calculated data
23 in the directory "example-001" (TURBOMOLE 7.3, PBE/SVP):
24 cp example-001/* supercell-001
25
263) Collect forces:
27 phonopy --turbomole -f supercell-*
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294) Calculate phonon dispersion data into band.yaml and create band.pdf in THz units:
30 phonopy --turbomole --dim="3 3 3" -p -s band.conf
31
32 Plot the phonon dispersion in cm^{-1} units:
33 (factor = TurbomoleToTHz * THzToCm = 154.10794 * 33.356410)
34 phonopy --turbomole --dim="3 3 3" -p -s --factor=5140.48763 band.conf
35
36 Create a formatted plot (here band.yaml is in cm^{-1) units):
37 phonopy-bandplot --fmin=0 --line --ylabel="Frequency (cm\$^{-1}\$)" --band-labels "`grep BAND_LABELS band.conf | cut -d= -f2-`" -o dispersion.pdf
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