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On 07/06/2010 06:08 AM, Lim Chiang Huay, Freda wrote:
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<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">Hi all,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">May I know
if it is possible for PWscf to compute the polarization in the (111)
direction using
<st1:state w:st="on"><st1:place w:st="on">Berry</st1:place></st1:state>’s
phase calculation?<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">I
understand that gdir=1, 2, 3 is available for the directions of the 1<sup>st</sup>
, 2<sup>nd</sup> and 3<sup>rd</sup> reciprocal lattice vectors. What
about directions such as (110) and (111)?</span></font></p>
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<br>
Just rotate the crystal such that the (111) direction is along one of
the three cartesian axes. You'll have to use a supercell, but since the
Miller indexes are very low I think that it will not be too large.<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<blockquote
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<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;"><o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">Freda Lim<u1:p></u1:p></span></font><font
color="black"><span style="color: black;"><o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">Institute
of High Performance Computing<u1:p></u1:p></span></font><font
color="black"><span style="color: black;"><o:p></o:p></span></font></p>
<p class="MsoNormal"><st1:street u2:st="on"><st1:street w:st="on"><st1:address
w:st="on"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">1
Fusionopolis Way, #16-16</span></font></st1:address></st1:street></st1:street><span
class="apple-converted-space"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;"> </span></font></span><font
face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">Connexis<u1:p></u1:p></span></font><font
color="black"><span style="color: black;"><o:p></o:p></span></font></p>
<p class="MsoNormal"><st1:place w:st="on"><st1:country-region
u2_x003a_st="on" w:st="on"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">Singapore</span></font></st1:country-region></st1:place><span
class="apple-converted-space"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;"> </span></font></span><font
face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">138632<u1:p></u1:p></span></font><font
color="black"><span style="color: black;"><o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2" color="black"><span
style="font-size: 10pt; font-family: Arial; color: black;">Email:<span
class="apple-converted-space"> </span><a moz-do-not-send="true"
href="mailto:limch@ihpc.a-star.edu.sg"
title="blocked::mailto:limch@ihpc.a-star.edu.sg">limch@ihpc.a-star.edu.sg</a><u1:p></u1:p></span></font><font
color="black"><span style="color: black;"><o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 10pt; font-family: Arial;"><o:p> </o:p></span></font></p>
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Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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