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Add example for bxsf2frmsf
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mitsuaki1987 committed Apr 21, 2016
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<body bgcolor="CCFFCC">

<center><h1>Manual for FermiSurfer</h1></center>
<center><h2>Version 1.5</h2></center>
<center><h2>Version 1.6</h2></center>
<center><h2>Mitsuaki Kawamura</h2></center>

<hr>
Expand Down Expand Up @@ -54,11 +54,14 @@ <h1><a name="introduction">1, Introduction</a></h1>
<hr><h1><a name="files-in-this-package">3, Files in this package</a></h1>

<dl>
<p><code>bin/fermisurfer.exe</code> : Executable for Windows</p>
<p><code>bin/fermisurfer.exe</code> : Executable for Windows (Main program)</p>
<p><code>bin/bxsf2frmsf.exe</code> : Executable for Windows (Utility to convert file)</p>
<p><code>doc/manual_en.pdf</code> : Manual (English)</p>
<p><code>doc/manual_ja.pdf</code> : Manual (Japanese)</p>
<p><code>examples/mgb2_vfz.frmsf</code> : Sample input file</p>
<p><code>src/fermisurfer.c</code> : Source file</p>
<p><code>examples/mgb2_vfz.frmsf</code> : Sample input file for <code>fermisurfer</code></p>
<p><code>examples/pb.bxsf</code> : Sample input file for <code>bxsf2frmsf</code></p>
<p><code>src/fermisurfer.c</code> : Source file (Main program)</p>
<p><code>src/bxsf2frmsf.c</code> : Source file (Utility to convert file)</p>
<p><code>src/Makefile</code> : Makefile for Linux & Mac OSX</p>
</dl>

Expand Down Expand Up @@ -109,7 +112,9 @@ <h1><a name="introduction">1, Introduction</a></h1>

<hr><h2 id="installation-in-windows">4.3, Installation in Windows</h2>

<p>Use an executable <code>bin/fermisurfer.exe</code></p>
<p>Use an executable <code>bin/fermisurfer.exe</code> .
You can also compile <code>fermisurfer</code> manually
by using freeglut library.</p>

<hr><h1><a name="input-file">5, Input file</a></h1>

Expand All @@ -123,9 +128,6 @@ <h1><a name="introduction">1, Introduction</a></h1>
<li><p>The orbital energy at each band and $k$ (We call it "energy") .</p></li>
<li><p>Variables that you want to plot with color (We call it "matrix elements").</p></li>
</ul>
<p>This program supports two kind of uniform $k$ grid,
a grid (${\rm \Gamma}$ centered) and grid with a half-grid shift.
The latter is used when the matrix element becomes singular at ${\rm \Gamma}$.</p>
<p>The input file is as follows (<code>mgb2_vfz.fs</code>):</p>
<pre><code>
40 40 36 (1)
Expand Down Expand Up @@ -154,18 +156,84 @@ <h1><a name="introduction">1, Introduction</a></h1>
-10.315671
</code></pre>
<ol>
<li><p>The $k$ point grid</p></li>
<li><p>0 for ${\rm \Gamma}$ centered grid. 1 for shifted grid.</p></li>
<li><p>The number of $k$ in each direction</p></li>
<li><p>Switch to specify type of $k$ grid (Choose from <code>0, 1, 2</code>)</p>
<p>$k$ grid is represented as follows:<p>
<p>$$\begin{aligned}
{\boldsymbol k}_{i,j,k} =
x_i {\boldsymbol b}_1
+y_j {\boldsymbol b}_2
+z_k {\boldsymbol b}_3,
\end{aligned}$$</p>
where $i, j, k = 1 \cdots N_1, 1 \cdots N_2, 1 \cdots N_3$,
and $N_1, N_2, N_3$ are the number of $k$ in each direction.
</p>$x_i, y_j,z_k$ can be chosen from below:</p>
<ul>
<li><p><code>0</code> (Monkhorst-Pack grid) :
$x_i = \frac{2 i - 1 - N_1}{2 N_1}$</p>
</li>
<li><p><code>1</code> :
$x_i = \frac{i - 1}{N_1}$</p>
</li>
<li><p><code>2</code> :
$x_i = \frac{2 i - 1}{2 N_1}$</p>
</li>
</ul>
</li>
<li><p>The number of bands</p></li>
<li><p>Reciprocal lattice vector 1 (arbitrary unit)</p></li>
<li><p>Reciprocal lattice vector 2</p></li>
<li><p>Reciprocal lattice vector 3</p></li>
<li><p>Energy</p></li>
<li><p>Matrix elements</p></li>
<li><p>Energy</p>
<p><code>fermisurfer</code> assume that the Fermi energy is <code>0.0</code>
in the default.
You can shift the Fermi energy by using
<code>Shift Fermi Energy</code> menu described at the section 6.5.</p></li>
<li><p>Matrix elements</p>
<p>If you have no quantity to plot on Fermi surfaces,
please use <code>Unicolor</code> switch in
<code>Color scale mode</code> menu described at section 6.7.
In that case, although this &quot;Matrix elements&quot;
is not used by <code>fermisurfer</code>,
please fill them with arbitrary numbers.</p>
</li>
</ol>

<hr><h2>5.2, Converting bxsf file</h2>

<p>
You can generate input files for <code>fermisurfer</code> from
an input file for XCrysDen (the bxsf format)
by using the utility program <code>bxsf2frmsf</code>.
</p>
<p>使い方は次のとおりです.<code>examples/</code>ディレクトリにある<code>pb.bxsf</code>
ファイルを例として使います.</p>

<h3>5.2.1, For Linuxの場合</h2>

<p>You can launch generated executable as follows:</p>
<pre><code>
$ bxsf2frmsf pb.bxsf
</code></pre>
<p>You need a space between the command and input-file name.
After it finishes, the following files are generated:</p>
<ul>
<li><code>pb_vf.frmsf</code>: Absolute value of the Fermi velocity</li>
<li><code>pb_vfx.frmsf</code>: $x$ component of the Fermi velocity</li>
<li><code>pb_vfy.frmsf</code>: $y$ component of the Fermi velocity</li>
<li><code>pb_vfz.frmsf</code>: $z$ component of the Fermi velocity</li>
<li><code>pb_vfa1.frmsf</code>: Component of the Fermi velocity (along ${a_1}$)</li>
<li><code>pb_vfa2.frmsf</code>: Component of the Fermi velocity (along ${a_2}$)</li>
<li><code>pb_vfa3.frmsf</code>: Component of the Fermi velocity (along ${a_3}$)</li>
</ul>

<h3>5.2.2, For Windows</h3>

<p>Click mouse right button on the input file.
Choose "Open With ..." menu, then choose <code>bxsf2frmsf.exe</code>.</p>

<hr><h2 id="how-to-produce-the-input-file-in-c-and-fortran-programs">
5.2, How to produce the input file in C and fortran programs</h2>
5.3, How to produce the input file in C and fortran programs</h2>

<p>fortran</p>
<pre><code>
Expand Down Expand Up @@ -216,19 +284,19 @@ <h1><a name="introduction">1, Introduction</a></h1>

FILE* fo;
int ibnd, ik1, ik2, ik3;

fo = fopen(&quot;sample.fs&quot;, &quot;w&quot;);
ierr = fprintf(fo, &quot;%d %d %d&quot;, nk1, nk2, nk3);
ierr = fprintf(fo, &quot;%d, iswitch);
ierr = fprintf(fo, &quot;%d, nbnd);
ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec1[0], bvec1[1], bvec1[2]);
ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec2[0], bvec2[1], bvec2[2]);
ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec3[0], bvec3[1], bvec3[2]);
fo = fopen(“sample.frmsf”, “w”);
ierr = fprintf(fo, &quot;%d %d %d\n&quot;, nk1, nk2, nk3);
ierr = fprintf(fo, &quot;%d\n&quot;, iswitch);
ierr = fprintf(fo, &quot;%d\n&quot;, nbnd);
ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec1[0], bvec1[1], bvec1[2]);
ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec2[0], bvec2[1], bvec2[2]);
ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec3[0], bvec3[1], bvec3[2]);
for (ibnd = 0; ibnd &lt; nbnd; ++ibnd) {
for (ik1 = 0; ik1 &lt; nk1; ++ik1) {
for (ik2 = 0; ik2 &lt; nk2; ++ik2) {
for (ik3 = 0; ik3 &lt; nk3; ++ik3) {
ierr = fprintf(fo, &quot;%e&quot;, eig[ibnd][ik1][ik2][ik3]);
ierr = fprintf(fo, &quot;%e\n&quot;, eig[ibnd][ik1][ik2][ik3]);
}
}
}
Expand All @@ -237,7 +305,7 @@ <h1><a name="introduction">1, Introduction</a></h1>
for (ik1 = 0; ik1 &lt; nk1; ++ik1) {
for (ik2 = 0; ik2 &lt; nk2; ++ik2) {
for (ik3 = 0; ik3 &lt; nk3; ++ik3) {
ierr = fprintf(fo, &quot;%e&quot;, x[ibnd][ik1][ik2][ik3]);
ierr = fprintf(fo, &quot;%e\n&quot;, x[ibnd][ik1][ik2][ik3]);
}
}
}
Expand Down Expand Up @@ -427,6 +495,12 @@ <h1><a name="introduction">1, Introduction</a></h1>

<p>This finishes <code>fermisurfer</code>.</p>

<hr><h2>6.14, Saving images</h2>

<p><code>fermisurfer</code> does not have any functions to
save images to a file.
Please use the screenshot on your PC.</p>

<hr><h1><a name="gallery">7, Gallery</a></h1>

<p>Contributions of each Fermi surfaces to the Hall effect in IrO$_2$
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