Dear xcrysden users,<br> I am using PWSCF for BaTiO3 thin films calculation, I just wanted to visualize the (110) surface of the same by xcrysden. I am pasting the input PWSCF file for the same, the problem is my system is monoclinic but xcrysden is showing it to be cubic, may be I am doing some mistake. Please anybody help me out to fix the problem. The calcualtin is for one layer.<br>
<br>Sincere thanks in advance,<br>Mohnish<br><br>&control<br> calculation = 'relax'<br> prefix='BaTiO3'<br> outdir='/home/rajpala/Desktop/BaTiO3'<br> pseudo_dir="/home/rajpala/Desktop/BaTiO3"<br>
/<br> &system <br> ibrav=12,a =5.629,b=4.875,c=20,celldm(4)=0.577344716 ,nat=5, ntyp= 3,<br> ecutwfc = 30,ecutrho=240,occupations='smearing',degauss=0.01,smearing='gaussian' <br> /<br> &electrons<br>
diagonalization='david'<br> mixing_mode = 'local-TF'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-6<br> /<br>&IONS<br> ion_dynamics='bfgs'<br> trust_radius_min=1.D-4<br>/<br>ATOMIC_SPECIES<br>
Ba 137.327 Ba.pbe-nsp-van.UPF<br> Ti 47.867 Ti.pbe-sp-van_ak.UPF<br> O 15.999 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS (crystal)<br> Ba 0.5 0.5 0.070375<br> Ti 0.25 0.0 0.070375 <br> O 0.0 0.0 0.0<br> O 0.5 0.0 0.0<br> O 0.0 0.5 0.070375 <br>
K_POINTS (automatic)<br> 5 5 1 0 0 0<br clear="all"><br>-- <br>Mohnish Pandey<br>Y6262,4th Year Undergraduate,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>