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<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Hi, Mohnish,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>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,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>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. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Yoshioka Makoto<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Simulatio Company<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Yokohama-shi, shi-yokohama<o:p></o:p></span></p>
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color:#1F497D'><o:p> </o:p></span></p>
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color:#1F497D'><o:p> </o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0mm 0mm 0mm'>
<p class=MsoNormal><b><span lang=EN-US style='font-size:10.0pt;font-family:
"Tahoma","sans-serif"'>From:</span></b><span lang=EN-US style='font-size:10.0pt;
font-family:"Tahoma","sans-serif"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<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<o:p></o:p></span></p>
</div>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Dear PWSCF users,<br>
<o:p></o:p></span></p>
<div id=":67">
<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<o:p></o:p></span></p>
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<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<o:p></o:p></span></p>
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