# 示例：用户定义的Phonon色散布里渊区域¶

Download 声子_UserBZPath.run

#!/bin/sh

# This example shows how to specify a user-defined path through the
# Brillouin zone (BZ) when computing the phonon dispersion curves.

# Note: when computing the phonons, you should first run a geometry
# optimization (including relaxation of lattice vectors).
# Here we use a pre-optimized structure.

AMS. _JOBNAME=BoronNitrade $AMSBIN/ams << eor Task SinglePoint System Atoms B 0.0 0.0 0.0 N 0.92538708336681 0.92538708336681 0.92538708336681 End Lattice 0.0 1.8507741667336 1.8507741667336 1.8507741667336 0.0 1.8507741667336 1.8507741667336 1.8507741667336 0.0 End End 特性 Phonons Yes End NumericalPhonons SuperCell 2 0 0 0 2 0 0 0 2 End # Disable the automatically generated path though the BZ AutomaticBZPath No BZPath # In each 'Path' block you should define the vertices of the path # in fractional coordinates (with respect to the reciprocal lattice # vectors) # First segment: Gamma-X-W-K Path 0.0 0.0 0.0 G 0.5 0.0 0.5 X 0.5 0.25 0.75 W 0.375 0.375 0.75 K End # Second segment: Gamma-SomeRandomPoint Path 0.0 0.0 0.0 G 0.1 0.2 0.3 RandomPoint End End End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/matsci-0-3 KSpace Quality=Basic EndEngine eor echo 'Content of phonon_curves section'$AMSBIN/dmpkf BoronNitrade.results/dftb.rkf 'phonon_curves'
echo 'End content of phonon_curves section'