[Pw_forum] Bandstructure calculation in QE

[Jess Wellendorff]

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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-- 
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
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email: jess.wellendorff at quantumwise.com
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