[Pw_forum] Figure of merit

[ade wale]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170404/a85688fe/attachment.html>