Dear PWSCF users,<br>                              <div id=":67" class="ii gt">  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</div><br clear="all"><br>-- <br>Mohnish Pandey<br>Y6262,4th Year Undergraduate,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>