<div>Dear Mohnish Pandey:</div>
<div> Although I am not familiar with th PWSCF, I think, it might not be the xcrysden's fault. Whether your monoclinic system is similar to the cubic, for example a,b,c are just slightly different or the angle is near to 90, which would make the structure looks like cubic right?</div>
<div> </div>
<div> Best wishes</div>
<div>Chenpeng<br></div>
<div class="gmail_quote">2009/12/27 mohnish pandey <span dir="ltr"><<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">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"><font color="#888888"><br>-- <br>Mohnish Pandey<br>Y6262,4th Year Undergraduate,<br>Department of Chemical Engineering,<br>IIT KANPUR<br></font><br>_______________________________________________<br>
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<br></blockquote></div><br>