[Pw_forum] Bandstructure calculation in QE

nirav msc nirav_physics85 at yahoo.com
Thu Feb 11 13:47:07 CET 2016


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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