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--- graphene:structure_optimization [2011/02/18 13:13]
127.0.0.1 external edit
+++ graphene:structure_optimization [2015/05/28 15:51]
@@ Line 1: / Line 1: @@
-script file
-  alat=" 2.0 2.1 2.2 2.3 2.4 2.5 2.6 2.7 2.8 2.9 3.0"
-  for i in $alat;
-  do
-   echo $i
-   mkdir $i
-   lattice="`echo $i`";
-   sed "s/AAA/$lattice/g"  fireball.sample > fireball.in;
-   ./runTG.com > a-$i.out
-   grep "etot/atom" a-$i.out | cut -b50-65
-   mv CHARGES $i/
-   mv a-$i.out $i/
-  done
-fireball.sample
-  &OPTION
-  basisfile = C1.bas
-  lvsfile = C1.lvs
-  kptpreference = C1.64.kpts
-  nstepf = 1
-  ifixcharge = 0
-  iqout = 1
-  rescal = AAA
-  &END
-  &OUTPUT
-  iwrteigen = 1
-  &END
-atomic coordinates are defined in **C.bas** file C¹(0.0, 0.0) and C²(√3/3, 0.0):
-  0.0000000  0.00000000  0.00000000
-  0.57735027 0.00000000 0.00000000
-lattice vector a1(√3/2, 0.5); a2(√3/2, -0.5):
-.8660254   0.5000000   0.00000000
-.8660254  -0.5000000   0.00000000
-.00000000  0.00000000  60.00000000
-The SCF solution has been obtained using 64 k-points, in file C1.64.kpts.
-The total energy vs. the lattice parameter is plotted here:

Nanosurf Lab