<html><head></head><body><div class="ydpab01c2c8yahoo-style-wrap" style="font-family:times new roman, new york, times, serif;font-size:13px;"><div><div dir="ltr" data-setdir="false"><div><div>Dear Quantum Espresso Users<br></div><div><br></div>hope you will be fine and doing well<br><br>We are trying to calculate TMR for mtj.<br>For this purpose we make a 1x1x X super cell of CoCrYAl-BaTiO3.<br>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...<br>we are facing this problem for many months.... <br>so we will be thankfull to you if you guide us to solve this problem.<br> <br>Input file is given below<br><br><br>&control<br> calculation ='scf' <br> restart_mode='from_scratch',<br> pseudo_dir ='/Pwscf/pseudo', <br> outdir='./',<br> prefix='scat' <br> tstress=.f.,<br> tprnfor=.t.,<br> verbosity='high'<br> wf_collect=.true.<br>/<br>&SYSTEM<br> ibrav = 6<br> celldm(1)=12.4484,<br> celldm(3)=4.000,<br> nat = 86<br> ntyp = 7<br> ecutwfc=30.0,<br> nbnd=150<br> ecutrho= 300.0<br> occupations='smearing',<br> smearing='methfessel-paxton',<br> degauss=0.01<br> nspin=2<br> starting_magnetization(1)= 0.7,<br>/<br>&ELECTRONS<br> mixing_beta = 0.3<br> conv_thr = 1.0d-5<br> electron_maxstep= 300<br>/<br>ATOMIC_SPECIES<br>Ba 1.0 Ba.pz-n-nc.UPF<br>Ti 1.0 Ti.pz-n-nc.UPF<br>O 1.0 O.pz-nc.UPF<br>Al 1.0 Al.pz-n-nc.UPF<br>Cr 1.0 Cr.pz-n-nc.UPF<br>Y 1.0 Y.pz-n-nc.UPF<br>Co 1.0 Co.pz-n-nc.UPF<br>ATOMIC_POSITIONS (crystal)<br> Ba 0.000000 0.000000 0.375000 <br> Ba 0.000000 0.000000 0.625000 <br> Ba 0.000000 0.000000 0.500000 <br> Ba 0.000000 0.500000 0.375000 <br> Ba 0.000000 0.500000 0.625000 <br> Ba 0.500000 0.000000 0.625000 <br> Ba 0.500000 0.000000 0.375000 <br> Ba 0.000000 0.500000 0.500000 <br> Ba 0.500000 0.000000 0.500000 <br><div> ..................................................................</div><div>...................................................................</div><div>...................................................................</div><div>..................................................................<br></div><div> </div> <br> Co 0.250000 0.750000 0.812500 <br> Co 0.750000 0.750000 0.187500 <br> Co 0.250000 0.250000 0.187500 <br> Co 0.750000 0.250000 0.062500 <br>K_POINTS {automatic}<br>9 9 1 0 0 0 <br><br><br></div><div><br></div></div><div><br></div><div class="ydpab01c2c8signature"><div style="font-family:Helvetica, Arial, sans-serif;font-size:13px;">Dr. Muhammad Zafar </div></div></div></div></body></html>