Dear QE user,
Please, what is an error in nscf file below. I'm try to use it to generate
figure of merit ZT,
but the result is too high (0.9 at room temperature)..
Regards.
&control
calculation='nscf'
prefix='afmc'
verbosity= 'high',
pseudo_dir = '/home/adewale/pseudo/nc/pw',
outdir='./'
/
&system
ibrav= 0,
nat= 5,
ntyp= 3,
ecutwfc =90.D0,
occupations = 'smearing',
degauss = 0.01D0
smearing = 'gauss',
/
&electrons
conv_thr = 1.0d-6
mixing_beta = 0.30
/
ATOMIC_SPECIES
Sr 87.62 Sr.pw91-n-nc.UPF
Ti 47.867 Ti.pw91-n-nc.UPF
O 15.99 O.pw91-nc.UPF
CELL_PARAMETERS bohr
7.379379985 0.0000000 0.0000000
0.0000000 7.379379985 0.0000000
0.0000000 0.0000000 7.379379985
ATOMIC_POSITIONS (crystal)
Sr 0.500000000 0.500000000 0.500000000
Ti 0.000000000 0.000000000 0.000000000
O 0.500000000 0.000000000 0.000000000
O 0.000000000 0.500000000 0.000000000
O 0.000000000 0.000000000 0.500000000
K_POINTS automatic
5 5 5 1 1 1
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