This is an old revision of the document!
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:
2 6 0.0000000 0.00000000 0.00000000 6 0.57735027 0.00000000 0.00000000
lattice vector:
0.8660254 0.5000000 0.00000000 0.8660254 -0.5000000 0.00000000 0.00000000 0.00000000 60.00000000
k-points are :
64 -3.17414904 0.00000000 0.00000000 0.01562500 -2.72069907 -0.78539819 0.00000000 0.01562500 -2.26724935 -1.57079637 0.00000000 0.01562500 -1.81379938 -2.35619450 0.00000000 0.01562500 -1.36034954 -3.14159274 0.00000000 0.01562500 2.72069911 2.35619441 0.00000000 0.01562500 3.17414895 1.57079641 0.00000000 0.01562500 3.62759880 0.78539840 0.00000000 0.01562500 -2.72069907 0.78539819 0.00000000 0.01562500 -2.26724935 0.00000000 0.00000000 0.01562500 -1.81379938 -0.78539819 0.00000000 0.01562500 -1.36034954 -1.57079637 0.00000000 0.01562500 -0.90689969 -2.35619450 0.00000000 0.01562500 -0.45344985 -3.14159274 0.00000000 0.01562500 0.00000000 -3.92699099 0.00000000 0.01562500 -3.17414895 1.57079641 0.00000000 0.01562500 -2.26724935 1.57079637 0.00000000 0.01562500 -1.81379938 0.78539819 0.00000000 0.01562500 -1.36034954 0.00000000 0.00000000 0.01562500 -0.90689969 -0.78539819 0.00000000 0.01562500 -0.45344985 -1.57079637 0.00000000 0.01562500 0.00000000 -2.35619450 0.00000000 0.01562500 0.45344985 -3.14159274 0.00000000 0.01562500 -2.72069911 2.35619441 0.00000000 0.01562500 -1.81379938 2.35619450 0.00000000 0.01562500 -1.36034954 1.57079637 0.00000000 0.01562500 -0.90689969 0.78539819 0.00000000 0.01562500 -0.45344985 0.00000000 0.00000000 0.01562500 0.00000000 -0.78539819 0.00000000 0.01562500 0.45344985 -1.57079637 0.00000000 0.01562500 0.90689969 -2.35619450 0.00000000 0.01562500 1.36034954 -3.14159274 0.00000000 0.01562500 -1.36034954 3.14159274 0.00000000 0.01562500 -0.90689969 2.35619450 0.00000000 0.01562500 -0.45344985 1.57079637 0.00000000 0.01562500 0.00000000 0.78539819 0.00000000 0.01562500 0.45344985 0.00000000 0.00000000 0.01562500 0.90689969 -0.78539819 0.00000000 0.01562500 1.36034954 -1.57079637 0.00000000 0.01562500 1.81379938 -2.35619450 0.00000000 0.01562500 2.72069911 -2.35619441 0.00000000 0.01562500 -0.45344985 3.14159274 0.00000000 0.01562500 0.00000000 2.35619450 0.00000000 0.01562500 0.45344985 1.57079637 0.00000000 0.01562500 0.90689969 0.78539819 0.00000000 0.01562500 1.36034954 0.00000000 0.00000000 0.01562500 1.81379938 -0.78539819 0.00000000 0.01562500 2.26724935 -1.57079637 0.00000000 0.01562500 3.17414895 -1.57079641 0.00000000 0.01562500 0.00000000 3.92699099 0.00000000 0.01562500 0.45344985 3.14159274 0.00000000 0.01562500 0.90689969 2.35619450 0.00000000 0.01562500 1.36034954 1.57079637 0.00000000 0.01562500 1.81379938 0.78539819 0.00000000 0.01562500 2.26724935 0.00000000 0.00000000 0.01562500 2.72069907 -0.78539819 0.00000000 0.01562500 3.62759880 -0.78539840 0.00000000 0.01562500 -3.17414895 -1.57079641 0.00000000 0.01562500 -2.72069911 -2.35619441 0.00000000 0.01562500 1.36034954 3.14159274 0.00000000 0.01562500 1.81379938 2.35619450 0.00000000 0.01562500 2.26724935 1.57079637 0.00000000 0.01562500 2.72069907 0.78539819 0.00000000 0.01562500 3.17414904 0.00000000 0.00000000 0.01562500
special k-points K(); Γ(0,0); M();