Thank you so much dear Yoshioka for your help. I fixed the problem. Now everything is fine.<br><br><div class="gmail_quote">On Mon, Dec 28, 2009 at 9:05 AM, Yoshioka <span dir="ltr"><<a href="mailto:yoshioka@simulatio.jp">yoshioka@simulatio.jp</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div link="blue" vlink="purple" lang="JA">
<div>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US">Hi, Mohnish,</span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US">You can not mix two ways for describing crystal. Either you can
describe symmetry in a,b,c,cosab,cosbc,cosac or you can set celldm(n) n=1…6,</span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US">Since you give a,b,c first, program will automatically expect
cosab…. et al., When program can not find it, it will think cosab… are zero. </span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US">Yoshioka Makoto</span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US">Simulatio Company</span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US">Yokohama-shi, shi-yokohama</span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size: 10pt; color: rgb(31, 73, 125);" lang="EN-US"> </span></p>
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<p class="MsoNormal"><b><span style="font-size: 10pt;" lang="EN-US">From:</span></b><span style="font-size: 10pt;" lang="EN-US"> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>]
<b>On Behalf Of </b>mohnish pandey<br>
<b>Sent:</b> Sunday, December 27, 2009 10:58 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> [Pw_forum] problem in making monoclinic supercell</span></p>
</div><div><div></div><div class="h5">
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">Dear PWSCF users,<br>
</span></p>
<div>
<p class="MsoNormal"><span lang="EN-US"> 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</span></p>
</div>
<p class="MsoNormal"><span lang="EN-US"><br clear="all">
<br>
-- <br>
Mohnish Pandey<br>
Y6262,4th Year Undergraduate,<br>
Department of Chemical Engineering,<br>
IIT KANPUR</span></p>
</div></div></div>
</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Mohnish Pandey<br>Y6262,4th Year Undergraduate,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>