boltztrap (PWscf, LDA+U, nonspin)

Описание: boltztrap (PWscf)
0) scf calculation (This case include LDA+U and non-spin)
1) case.in
&control
calculation='nscf.out'
verbosity='high'
/
2) cp case.out case.nscf.out
3) grep Fermi case.nscf.out
4) python qe2boltz.py case pw "fermi energy (eV)" 0
5)
$HOME/boltztrap-1.2.5/src/x_trans BoltzTraP
6) gnuplot
plot case.trace' u 2:($5*1000000) w p ps 0.2 pt 7 t "case PAW"
set xlabel "{/Arial Temperature,{/Arial-Italic K}}"
set ylabel "{/Arial Seebeck Coefficient,{/Arial-Italic S ({/Symbol m}V / K)}}"
set yrange[-200:200]
set termoption enhanced
replot

This result show that setting effective U is large value.

References
[1] http://blog.levilentz.com/?p=181

relax.in
---------
&control
calculation='relax'
restart_mode='from_scratch'
prefix='BoltzTraP_Tutorial'
pseudo_dir = '.'
/
&system
ibrav= 2
celldm(1) =10.187
nat= 2
ntyp= 1
ecutwfc =16
/
&electrons
conv_thr = 1.0d-10
/
&ions
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Si 0.0 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
4 4 4 1 1 1
---------

nscf.in
---------
&control
calculation='nscf.out'
restart_mode='from_scratch'
prefix='BoltzTraP_Tutorial'
pseudo_dir = '.'

verbosity='high'
/
&system
ibrav= 2
celldm(1) =10.187
nat= 2
ntyp= 1
ecutwfc =16
/
&electrons
conv_thr = 1.0d-10
/
&ions
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Si 0.0 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
10 10 10 1 1 1
---------