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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>