Add Si example. Quantum Espresso package

FROM bgruening/docker-jupyter-notebook:latest

FROM quay.io/bgruening/docker-jupyter-notebook:latest

#USER root

COPY examples ./examples

#RUN apt-get update -y && \

#    apt-get upgrade -y

# RUN conda update -y -n base -c conda-forge conda

RUN conda install -y -c conda-forge phonopy

RUN conda install -c conda-forge phonopy

USER root

RUN apt update -y && \

    apt install -y quantum-espresso

 &control

    calculation = 'scf'

    tprnfor = .true.

    tstress = .true.

    pseudo_dir = '/home/togo/espresso/pseudo/'

 /

 &system

    ibrav = 0

    nat = 8

    ntyp = 2

    ecutwfc = 70.0

 /

 &electrons

    diagonalization = 'david'

    conv_thr = 1.0d-9

 /

ATOMIC_SPECIES

 Na  22.98976928 Na.pbe-spn-kjpaw_psl.1.0.0.UPF

 Cl  35.453      Cl.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal

 Na   0.0000000000000000  0.0000000000000000  0.0000000000000000

 Na   0.0000000000000000  0.5000000000000000  0.5000000000000000

 Na   0.5000000000000000  0.0000000000000000  0.5000000000000000

 Na   0.5000000000000000  0.5000000000000000  0.0000000000000000

 Cl   0.5000000000000000  0.5000000000000000  0.5000000000000000

 Cl   0.5000000000000000  0.0000000000000000  0.0000000000000000

 Cl   0.0000000000000000  0.5000000000000000  0.0000000000000000

 Cl   0.0000000000000000  0.0000000000000000  0.5000000000000000

CELL_PARAMETERS angstrom

 5.6903014761756712 0 0

 0 5.6903014761756712 0

 0 0 5.6903014761756712

K_POINTS automatic

 8 8 8 1 1 1