<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content="text/html; charset=utf-8" http-equiv=Content-Type>
<STYLE>@import url( C:\Users\定夫\AppData\Roaming\Foxmail7\Temp-5300\scrollbar_5300.css );
.hmmessage P {
PADDING-BOTTOM: 0px; PADDING-TOP: 0px; PADDING-LEFT: 0px; MARGIN: 0px; PADDING-RIGHT: 0px
}
BODY.hmmessage {
FONT-SIZE: 12pt; FONT-FAMILY: Calibri
}
DIV.FoxDiv20140503200112396729 {
COLOR: #000000
}
P {
MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
BODY {
FONT-SIZE: 10.5pt; FONT-FAMILY: Microsoft YaHei UI; COLOR: #000080; LINE-HEIGHT: 1.5
}
</STYLE>
<STYLE>BLOCKQUOTE {
MARGIN-BOTTOM: 0px; MARGIN-LEFT: 2em; MARGIN-TOP: 0px
}
OL {
MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
UL {
MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
</STYLE>
<META name=GENERATOR content="MSHTML 11.00.9600.17037"></HEAD>
<BODY class=hmmessage style="MARGIN: 10px">
<DIV>Hi, BENYAHIA NEZHA, </DIV>
<DIV> </DIV>
<DIV>if the k_vector is :</DIV>
<DIV>k_vec=[kx1 ky1 kz1]</DIV>
<DIV>
<DIV> [kx2 ky2 kz2]</DIV>
<DIV> [kx3 ky3
kz3];</DIV>
<DIV> </DIV>
<DIV>If you have a kpoint with the crystal coordinates, like (x',y',z'). It's
easy to translate it into the tpiba style using the following relations:</DIV>
<DIV> </DIV>
<DIV>x_tpiba = x' * kx1 + y' * kx2 + z' * kx3</DIV>
<DIV>y_tpiba = x' * ky1 + y' * ky2 + z' * ky3</DIV>
<DIV>z_tpiba = x' * kz1 + y' * kz2 + z' * kz3</DIV>
<DIV> </DIV>
<DIV>So you can write a small code to read the kpoint data generated from
xcrysden, and translate them in to tpiba style. You can compare the result with
the kpoint from plotphon.</DIV>
<DIV> </DIV>
<DIV>BTW, the plotphon is easy and convenient, why don't you want to use
it?</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Dingfu Shao</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV></DIV>
<DIV> </DIV>
<HR style="HEIGHT: 1px; WIDTH: 210px" align=left color=#b5c4df SIZE=1>
<DIV><SPAN>
<P style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 12pt; COLOR: blue"><STRONG><FONT
style="BACKGROUND-COLOR: #ffff00" color=#000000>Dingfu</FONT> Shao,
Ph.D </STRONG></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt"><B><SPAN
style="FONT-SIZE: 12pt; COLOR: blue">Institute of Solid State
Physics</SPAN></B></P>
<P style="MARGIN: 0cm 0cm 0pt"><B><SPAN
style="FONT-SIZE: 12pt; COLOR: blue">Chinese Academy of Sciences</SPAN></B></P>
<P style="MARGIN: 0cm 0cm 0pt"><B><SPAN style="FONT-SIZE: 12pt; COLOR: blue">P.
O. Box 1129</SPAN></B></P>
<P style="MARGIN: 0cm 0cm 0pt"><B><SPAN
style="FONT-SIZE: 12pt; COLOR: blue">Hefei 230031</SPAN></B></P>
<P style="MARGIN: 0cm 0cm 0pt"><B><SPAN
style="FONT-SIZE: 12pt; COLOR: blue">Anhui Province</SPAN></B></P>
<P style="MARGIN: 0cm 0cm 0pt"><B><SPAN style="FONT-SIZE: 12pt; COLOR: blue">P.
R. China</SPAN></B></P>
<P style="MARGIN: 0cm 0cm 0pt"><B><SPAN
style="FONT-SIZE: 12pt; COLOR: blue"><SPAN
style="FONT-SIZE: small; FONT-WEIGHT: normal; COLOR: rgb(192,192,192)"><B><SPAN
style="FONT-SIZE: 12pt; COLOR: blue">Email: </SPAN></B><SPAN
style="FONT-SIZE: 12pt; COLOR: blue"><SPAN style="TEXT-DECORATION: none"><FONT
color=#0000ff><A href="mailto:dingfu.shao@gmail.com" target=_blank><B><FONT
style="BACKGROUND-COLOR: #ffff00"
color=#000000>dingfu</FONT>.shao@gmail.com</B></A></FONT></SPAN></SPAN></SPAN></SPAN></B></P></SPAN></DIV>
<DIV> </DIV>
<DIV
style="BORDER-TOP: #b5c4df 1pt solid; BORDER-RIGHT: medium none; BORDER-BOTTOM: medium none; PADDING-BOTTOM: 0cm; PADDING-TOP: 3pt; PADDING-LEFT: 0cm; BORDER-LEFT: medium none; PADDING-RIGHT: 0cm">
<DIV
style="FONT-SIZE: 12px; FONT-FAMILY: tahoma; BACKGROUND: #efefef; COLOR: #000000; PADDING-BOTTOM: 8px; PADDING-TOP: 8px; PADDING-LEFT: 8px; PADDING-RIGHT: 8px">
<DIV><B>From:</B> <A href="mailto:benyahia-nezha@hotmail.fr">BENYAHIA
NEZHA</A></DIV>
<DIV><B>Date:</B> 2014-05-03 18:50</DIV>
<DIV><B>To:</B> <A
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A></DIV>
<DIV><B>Subject:</B> [Pw_forum] high symmetric Points</DIV></DIV></DIV>
<DIV>
<DIV class=FoxDiv20140503200112396729 style="BACKGROUND-COLOR: white">
<STYLE>.hmmessage P {
PADDING-BOTTOM: 0px; PADDING-TOP: 0px; PADDING-LEFT: 0px; MARGIN: 0px; PADDING-RIGHT: 0px
}
BODY.hmmessage {
FONT-SIZE: 12pt; FONT-FAMILY: Calibri
}
</STYLE>
<DIV dir=ltr>Dear Ari Paavo Seitsonen<BR><BR>First, thank you for your response.
You're so helpfull.<BR>If i understood, Xcrysden generates a crystal
coordinates(Reciprocal coordinates) but it gave me a wrong dispersion curve when
plotted. By your response you mean that the coordinates which were pasted below
(and were generated by plothon) are in the tpiba(2pi/a) unit, without forgetting
that these ones gave me the right dispersion curve. Can xcrysden give me a tpiba
coordinates inspite of reciprocal ones? and how?<BR>In this case how to generate
tpiba coordinates(which give me the right dispersion curve) without using
Plotphon????? <BR><BR>I will be very happy if you could enlightened me more on
this "as the second point looks like (-1/3,2/3) above but contains apparently
the 1/sqrt(3) ~= 0.57735... in the generated k points. What is 1/sqrt(3) ~=
0.57735???? <BR>I'am sorry if i have asked a lot of questions but i really
need all of them!!!!!!<BR><BR><BR>Regards.<BR>Nh
Ben<BR><BR></DIV></DIV></DIV></BODY></HTML>