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<p style="margin-bottom: 0in;">Dear All</p>
<p style="margin-bottom: 0in;"> I plot ZnO electronic
structure using this file given below</p>
<p style="margin-bottom: 0in;">
</p>
<p style="margin-bottom: 0in;"><br></p><p style="margin-bottom: 0in;"><br></p><p style="margin-bottom: 0in;"> &control
</p>
<p style="margin-bottom: 0in;"> Title = 'ZnO , hcp,a=3.2500,c=5.206
,c/a=1.6103125',
</p>
<p style="margin-bottom: 0in;"> calculation ='scf'
</p>
<p style="margin-bottom: 0in;"> restart_mode='from_scratch',
</p>
<p style="margin-bottom: 0in;"> pseudo_dir =
'/root/Pwscf/pseudo/',
</p>
<p style="margin-bottom: 0in;"> outdir
='/root/Pwscf/scratch/'
</p>
<p style="margin-bottom: 0in;"> prefix ='ZnO'
</p>
<p style="margin-bottom: 0in;"> tstress = .false.
</p>
<p style="margin-bottom: 0in;"> tprnfor = .false.
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;"> &system
</p>
<p style="margin-bottom: 0in;"> ibrav= 4,
</p>
<p style="margin-bottom: 0in;"> celldm(1) = 6.132075472,
</p>
<p style="margin-bottom: 0in;"> celldm(3) = 1.601846154,
</p>
<p style="margin-bottom: 0in;"> nat =4,
</p>
<p style="margin-bottom: 0in;"> ntyp =2,
</p>
<p style="margin-bottom: 0in;"> ecutwfc =25.0,
</p>
<p style="margin-bottom: 0in;"> ecutrho =300.0
</p>
<p style="margin-bottom: 0in;"> occupations ='smearing',
</p>
<p style="margin-bottom: 0in;"> smearing='methefessel_paxton',
</p>
<p style="margin-bottom: 0in;"> degauss = 0.05,
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;"> &electrons
</p>
<p style="margin-bottom: 0in;"> diagonalization='cg' ,
</p>
<p style="margin-bottom: 0in;"> conv_thr = 1.0e-8
</p>
<p style="margin-bottom: 0in;"> mixing_beta = 0.7
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;">ATOMIC_SPECIES
</p>
<p style="margin-bottom: 0in;"> Zn 65.409 Zn.pz-van_ak.UPF
</p>
<p style="margin-bottom: 0in;"> O 15.9994 O.pz-van_ak.UPF
</p>
<p style="margin-bottom: 0in;">ATOMIC_POSITIONS (crystal)
</p>
<p style="margin-bottom: 0in;"> Zn 0.333333333 0.666666667
0.0000000
</p>
<p style="margin-bottom: 0in;"> O 0.333333333 0.666666667
0.3817000
</p>
<p style="margin-bottom: 0in;"> Zn 0.666666667 0.333333333
0.5000000
</p>
<p style="margin-bottom: 0in;"> O 0.666666667 0.333333333
0.8817000
</p>
<p style="margin-bottom: 0in;">K_POINTS (automatic)
</p>
<p style="margin-bottom: 0in;"> 4 4 4 0 0 0</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">This plot (after changing scf to nscf)
is same as experimental and theoretical
</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">BUT</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">when I make a cell of 8 atoms (1x1x2
supercell)</p>
<p style="margin-bottom: 0in;"> input is as below</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"> &control
</p>
<p style="margin-bottom: 0in;"> calculation ='scf'
</p>
<p style="margin-bottom: 0in;"> restart_mode='from_scratch',
</p>
<p style="margin-bottom: 0in;"> pseudo_dir =
'/root/Pwscf/pseudo/',
</p>
<p style="margin-bottom: 0in;"> outdir
='/root/Pwscf/scratch/'
</p>
<p style="margin-bottom: 0in;"> prefix ='ZnO'
</p>
<p style="margin-bottom: 0in;"> tstress = .false.
</p>
<p style="margin-bottom: 0in;"> tprnfor = .true.
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;"> &system
</p>
<p style="margin-bottom: 0in;"> ibrav = 4,
</p>
<p style="margin-bottom: 0in;"> celldm(1) = 6.132075472,
</p>
<p style="margin-bottom: 0in;"> celldm(3) = 3.203692308,
<span style="">
(due to increase in size along Z-direction C= 2*c )</span></p>
<p style="margin-bottom: 0in;"> nat = 8,
</p>
<p style="margin-bottom: 0in;"> ntyp = 2,
</p>
<p style="margin-bottom: 0in;"> ecutwfc = 25.0,
</p>
<p style="margin-bottom: 0in;"> ecutrho = 300.0
</p>
<p style="margin-bottom: 0in;"> occupations ='smearing',
</p>
<p style="margin-bottom: 0in;"> smearing ='methefessel_paxton',
</p>
<p style="margin-bottom: 0in;"> degauss =0.02
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;"> &electrons
</p>
<p style="margin-bottom: 0in;"> diagonalization='cg'
,mixing_mode='plain',
</p>
<p style="margin-bottom: 0in;"> conv_thr = 1.0e-8
</p>
<p style="margin-bottom: 0in;"> mixing_beta = 0.7
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;">ATOMIC_SPECIES
</p>
<p style="margin-bottom: 0in;"> Zn 65.38 Zn.pz-van_ak.UPF
</p>
<p style="margin-bottom: 0in;"> O 16.00 O.pz-van_ak.UPF
</p>
<p style="margin-bottom: 0in;">ATOMIC_POSITIONS (crystal)
</p>
<p style="margin-bottom: 0in;"> Zn 0.333333333 0.666666667
0.000000000
</p>
<p style="margin-bottom: 0in;"> Zn 0.333333333 0.666666667
0.500000000
</p>
<p style="margin-bottom: 0in;"> Zn 0.666666667 0.333333333
0.250000000
</p>
<p style="margin-bottom: 0in;"> Zn 0.666666667 0.333333333
0.750000000
</p>
<p style="margin-bottom: 0in;"> O 0.333333333 0.666666667
0.190850000
</p>
<p style="margin-bottom: 0in;"> O 0.333333333 0.666666667
0.690850000
</p>
<p style="margin-bottom: 0in;"> O 0.666666667 0.333333333
0.440850000
</p>
<p style="margin-bottom: 0in;"> O 0.666666667 0.333333333
0.940850000
</p>
<p style="margin-bottom: 0in;">K_POINTS (automatic)
</p>
<p style="margin-bottom: 0in;"> 4 4 4 0 0 0</p>
<p style="margin-bottom: 0in;">
</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">After changing scf to bands the
electronic structure is metallic (no band gap) and a I get different
electronic structure . Now please guide me how I can get true
electronic structure.</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">Thanking in Advance</p>
<p style="margin-bottom: 0in;">
</p>
<br><br><span style="color: rgb(0, 0, 255);">Muhammad Zafar</span><br style="color: rgb(0, 0, 255);"><span style="color: rgb(0, 0, 255);">
PhD Scholar</span><br style="color: rgb(0, 0, 255);"><span style="color: rgb(0, 0, 255);">
Department of Physics</span><br style="color: rgb(0, 0, 255);"><span style="color: rgb(0, 0, 255);">
The Islamia University of Bahawalpur,Pakista</span>n</td></tr></table>