Nanosurf Lab

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---

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):

      2
6  0.0000000  0.00000000  0.00000000
6  0.57735027 0.00000000 0.00000000

lattice vector a1(√3/2, 0.5); a2(√3/2, -0.5):

0.8660254   0.5000000   0.00000000
0.8660254  -0.5000000   0.00000000
0.00000000  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: