#!/bin/bash

export kp=32

cp ../scf/GaAs.$kp.a2Fsave .
cp ../scf/info-q .

cat > input_0 << EOF
&input
  fil_a2F     = 'GaAs.$kp.a2Fsave'
  fil_info    = 'info-q'
  T           = 300         ! in K
  alat        = 10.6867     ! in au
  vol         = 305.1201    ! in au^3
  efmin       = 9.0         ! in eV
  efmax       = 10.0        ! in eV
  Nmu         = 100         ! sampling of Efs
  phband_i    = 10          ! initial band index
  phband_f    = 14          ! final band index
  invtau      = 0.1         ! in eV
  lsoc        = .false.     ! Non-collinear?
  nthreads    = 16          ! number of threads for OpenMP parallelization
  cbm_i       = 10          ! index of the first conduction band (to be shifted) 
  shift       = 0.8839      ! in eV 
  lscissors   = .true.      ! shift conduction bands up to fix band-gap
&end
EOF

./fermi_int_0.x < input_0 


