#!/bin/sh
# This example demonstrates how to calculate the frequency-dependent dielectric
# function with the help of the NewResponse implementation for a two-dimensional
# system. (see NewResponse) Furthermore, the general setup to run the TD-CDFT
# section as a restart calculation is presented as well. This allows for
# splitting of the frequency range into several parts, which can then be
# calculated in separate calculation without the overhead of evaluating the
# groundstate properties for each of them! Hence, it is a trivial
# parallelization possibility.
# =========================
# MoS2 Monolayer .xyz file:
# =========================
cat << eor > MoS2_2D_1L.xyz
3
S 0.00000000 0.00300000 -7.76123300
S 0.00000000 0.00000000 -4.53876700
Mo 1.58000000 0.91221300 -6.15000000
VEC1 3.16000000 0.00000000 0.00000000
VEC2 1.58000000 2.73664028 0.00000000
eor
# ===============================================
# Simple single point calculation (no properties)
# ===============================================
AMS_JOBNAME=MoS2 $AMSBIN/ams <