Are you sure the Fermi level is correctly positioned on the y-axis?
On 02/11/2016 01:47 PM, nirav msc wrote:
Dear QE Users
I tried to calculate band structure of Z1 phase of Fe3Ni by using
procedure mentioned in QE example in which I am getting very few bands
below the fermi level in valance band.
I tried many times by increasing number of bands which results in
increasing of bands in conduction band but the number of bands in
valance band remain same.
Is this type of band structure normal or it shows abnormality or any
error in calculation?scf file of present calculation is given below
and image of band structure is also attached herewith. Kindly provide
your suggestions for the same.
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='Fe0.75Ni0.25',
wf_collect=.true.,
pseudo_dir = '/usr/share/espresso/pseudo/', outdir='/tmp/'
/
&system
ibrav= 6, celldm(1)= 7, celldm(3)=2.828, nat=4,ntyp=2,
ecutwfc =70, ecutrho= 700, occupations='smearing',
smearing='marzari-vanderbilt', degauss=0.01
nspin=2, starting_magnetization(1)=0.1, starting_magnetization(2)=0.1
/
&electrons
conv_thr = 1.0d-5, mixing_beta = 0.1, electron_maxstep=200
/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-nd-rrkjus.UPF
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe 0.00 0.00 0.50
Fe 0.50 0.50 0.25
Fe 0.50 0.50 0.75
Ni 0.00 0.00 0.00
K_POINTS [automatic]
4 4 4 1 1 1
Your help will be highly appreciated.
Thanks & Regards
N Pandya
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