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