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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