# SCF at dense k-mesh, good enough for electronic DOS
#
cat > mgb2.scf.fit.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='mgb2',
    etot_conv_thr = 1.0d-8
    forc_conv_thr = 1.0d-7
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  4, celldm(1) =5.8124, celldm(3)=1.1483, nat= 3, ntyp= 2,
    ecutwfc =30.0, ecutrho =300,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.04,
    la2F = .true.,
 /
 &electrons
    conv_thr =  1.0d-10
    mixing_beta = 0.7
 /
&IONS
/
&CELL
  press = 0.0
  cell_factor = 1.5d0
/
ATOMIC_SPECIES
 Mg 24.305 Mg.pw91-np-van.UPF
 B  10.811 B.pw91-n-van_ak.UPF
ATOMIC_POSITIONS {crystal}
 Mg  0.000000000         0.000000000         0.000000000
 B   0.333333333         0.666666667         0.500000000
 B   0.666666667         0.333333333         0.500000000
K_POINTS {automatic}
 8 8 8 0 0 0
EOF
$ECHO "  running the scf calculation with dense k-point grid...\c"
$PW_COMMAND  < mgb2.scf.fit.in > mgb2.scf.fit.out
check_failure $?
$ECHO "  done"
#
#  SCF at k-mesh good enough for phonons
#
cat > mgb2.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='mgb2',
    etot_conv_thr = 1.0d-8
    forc_conv_thr = 1.0d-7
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  4, celldm(1) =5.8124, celldm(3)=1.1483, nat= 3, ntyp= 2,
    ecutwfc = 30.0,ecutrho = 300,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.04
 /
 &electrons
    conv_thr =  1.0d-10
    mixing_beta = 0.7
 /
&IONS
/
&CELL
  press = 0.0
  cell_factor = 1.5d0
/
ATOMIC_SPECIES
 Mg 24.305 Mg.pw91-np-van.UPF
 B  10.811 B.pw91-n-van_ak.UPF
ATOMIC_POSITIONS {crystal}
 Mg  0.000000000         0.000000000         0.000000000
 B   0.333333333         0.666666667         0.500000000
 B   0.666666667         0.333333333         0.500000000
K_POINTS {automatic}
  4 4 4  0 0 0
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND < mgb2.scf.in > mgb2.scf.out
check_failure $?
$ECHO "  done"
#
cat > mgb2.elph.in << EOF
Electron-phonon coefficients for LiCs
 &inputph
  iverbosity=1
  tr2_ph=1.0d-12,
  prefix='mgb2',
  fildvscf='mgb2dv',
  amass(1)=24.305,
  amass(2)=10.811,
  outdir='$TMP_DIR/',
  fildyn='mgb2.dyn',
  electron_phonon='interpolated',
  el_ph_sigma=0.005,
  el_ph_nsigma=10, 
  trans=.true.,
  ldisp=.true.
  nq1=2, nq2=2, nq3=2
 /
EOF
$ECHO "  running the el-ph calculation...\c"
$PH_COMMAND < mgb2.elph.in > mgb2.elph.out
check_failure $?
$ECHO "  done"
#
#   q2r and matdyn
#
cat > q2r.in << EOF
 &input
  zasr='simple',  fildyn='mgb2.dyn', flfrc='mgb2.fc', la2F=.true.
 /
EOF
$ECHO "  running q2r...\c"
$Q2R_COMMAND < q2r.in > q2r.out
check_failure $?
$ECHO "  done"
#
#
#
cat > matdyn.in.freq << EOF
 &input
    asr='simple',  amass(1)=24.305, amass(2)=10.811,
    flfrc='mgb2.fc', flfrq='mgb2.freq', la2F=.true., dos=.false.
 /
  19
  0.000 0.0 0.0     0.0
  0.125 0.0 0.0     0.0
  0.250 0.0 0.0     0.0
  0.375 0.0 0.0     0.0
  0.500 0.0 0.0     0.0
  0.750 0.0 0.0     0.0
  1.000 0.0 0.0     0.0
  0.825 0.125 0.125 0.0
  0.750 0.250 0.250 0.0
  0.625 0.375 0.375 0.0
  0.500 0.500 0.500 0.0
  0.325 0.325 0.325 0.0
  0.250 0.250 0.250 0.0
  0.125 0.125 0.125 0.0
  0.000 0.000 0.000 0.0
  0.125 0.125 0.000 0.0
  0.250 0.250 0.000 0.0
  0.325 0.325 0.000 0.0
  0.500 0.500 0.000 0.0
EOF
$ECHO "  running matdyn for frequency calculation...\c"
$MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq
check_failure $?
$ECHO "  done"
#
#
#
cat > matdyn.in.dos << EOF
 &input
    asr='simple',  amass(1)=24.305, amass(2)=10.811,
    flfrc='mgb2.fc', flfrq='mgb2.freq', la2F=.true., dos=.true.
    fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
 /
EOF
$ECHO "  running matdyn for a2F(omega) calculation...\c"
$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos
check_failure $?
$ECHO "  done"
#
# 
#
cat > lambda.in << EOF
50  0.05  1    ! emax (something more than highest phonon mode in THz), degauss, smearing method 
    1         ! Number of q-points for which EPC is calculated, 
      0.000000  0.000000  0.000000 1
elph. 0.000000. 0.000000. 0.000000
0.10                     ! \mu the Coloumb coefficient in the modified
                         ! Allen-Dynes formula for T_c (via \omega_log)
EOF
$ECHO "  running lambda.x for lambda calculation...\c"
$LAMBDA_COMMAND < lambda.in > lambda.out
check_failure $?
$ECHO "  done"