Differences

This shows you the differences between two versions of the page.

--- bulk_optimization [2009/11/24 22:38]
jelen
+++ bulk_optimization [2010/05/05 17:36]
jelen
@@ Line 1: / Line 1: @@
  ===== Lattice parameter =====
 In this section, we explain how to optimize the lattice parameter of Si bulk diamond structure. The diamond structure is characterized by two distinct atom per unit cell with relative coordinates ''(0 ,0 ,0)'' and ''(1/4, 1/4, 1/4)''. The lattice vector is defined in the relative coordinates ''alat*(1/4, 1/4, 1/4)''.
+Detail description of the diamond structure can be found [[http://cst-www.nrl.navy.mil/lattice/struk/a4.html|elsewhere]].
 There is an elegant way to rescale atomic coordinates, lattice vector and k-points by only one parameter **''rescal''** defined in the section **''&OPTIONS''**.
-Our input atomic coordinates written in **''fireball.in''** look like:
+Our input atomic coordinates written in **''Si.bas''** look like:
@@ Line 114: / Line 115: @@
    gnuplot
+   gnuplot> set title "Etot vs. alat"
+   gnuplot> set xlabel "alat [Ang]"
+   gnuplot> set ylabel "Etot [eV]"
+   gnuplot> set format y "%8.2f"
    gnuplot> plot 'etot.dat' with linespoints
+{{:si-bulk:etot-alat.png|}}

Nanosurf Lab