[QE-users] Change of MTJ structure after relaxation

[Muhammad Zafar]

Dear Quantum Espresso Users

hope you will be fine and doing well

We are trying to calculate TMR for mtj.
For this purpose we make a 1x1x X super cell of CoCrYAl-BaTiO3.
but when we perform relaxation of this structure it relax after 400 iterations and takes several days. After relaxation structure changes to two dimension sheet but we do not want this two dimensional change...
we are facing this problem for many months.... 
so we will be thankfull to you if you guide us to solve this problem.
 
Input file is given below


&control
    calculation ='scf'                
    restart_mode='from_scratch',
    pseudo_dir ='/Pwscf/pseudo',  
    outdir='./',
    prefix='scat'              
   tstress=.f.,
    tprnfor=.t.,
    verbosity='high'
    wf_collect=.true.
/
&SYSTEM
     ibrav = 6
     celldm(1)=12.4484,
     celldm(3)=4.000,
     nat = 86
     ntyp = 7
     ecutwfc=30.0,
     nbnd=150
    ecutrho= 300.0
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.01
    nspin=2
    starting_magnetization(1)= 0.7,
/
&ELECTRONS
    mixing_beta = 0.3
    conv_thr = 1.0d-5
    electron_maxstep= 300
/
ATOMIC_SPECIES
Ba   1.0   Ba.pz-n-nc.UPF
Ti   1.0   Ti.pz-n-nc.UPF
O    1.0   O.pz-nc.UPF
Al   1.0   Al.pz-n-nc.UPF
Cr   1.0   Cr.pz-n-nc.UPF
Y    1.0   Y.pz-n-nc.UPF
Co   1.0   Co.pz-n-nc.UPF
ATOMIC_POSITIONS (crystal)
   Ba       0.000000     0.000000     0.375000     
   Ba       0.000000     0.000000     0.625000     
   Ba       0.000000     0.000000     0.500000     
   Ba       0.000000     0.500000     0.375000    
   Ba       0.000000     0.500000     0.625000     
   Ba       0.500000     0.000000     0.625000     
   Ba       0.500000     0.000000     0.375000     
   Ba       0.000000     0.500000     0.500000     
   Ba       0.500000     0.000000     0.500000     
  ..........................................................................................................................................................................................................................................................................
         
   Co       0.250000     0.750000     0.812500     
   Co       0.750000     0.750000     0.187500     
   Co       0.250000     0.250000     0.187500     
   Co       0.750000     0.250000     0.062500    
K_POINTS {automatic}
9 9  1  0 0 0    




Dr. Muhammad Zafar 
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