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 = C1.32.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 full Brillouine Zone (BZ) was sampled by 8x8 (Monkhorst-Pack grid). But for the energy optimization just Irreducible BZ (IBZ( is needed. In this case applying inversion symmetry we will get 32 k-points from 64 k-points for sampling the IBZ. The SCF solution has been obtained using 32 k-points, in file C1.32.kpts: 32 -3.17414904 0.00000000 0.00000000 0.03125000 -2.72069907 -0.78539819 0.00000000 0.03125000 -2.26724935 -1.57079637 0.00000000 0.03125000 -1.81379938 -2.35619450 0.00000000 0.03125000 -1.36034954 -3.14159274 0.00000000 0.03125000 2.72069911 2.35619441 0.00000000 0.03125000 3.17414895 1.57079641 0.00000000 0.03125000 3.62759880 0.78539840 0.00000000 0.03125000 -2.72069907 0.78539819 0.00000000 0.03125000 -2.26724935 0.00000000 0.00000000 0.03125000 -1.81379938 -0.78539819 0.00000000 0.03125000 -1.36034954 -1.57079637 0.00000000 0.03125000 -0.90689969 -2.35619450 0.00000000 0.03125000 -0.45344985 -3.14159274 0.00000000 0.03125000 0.00000000 -3.92699099 0.00000000 0.03125000 -3.17414895 1.57079641 0.00000000 0.03125000 -2.26724935 1.57079637 0.00000000 0.03125000 -1.81379938 0.78539819 0.00000000 0.03125000 -1.36034954 0.00000000 0.00000000 0.03125000 -0.90689969 -0.78539819 0.00000000 0.03125000 -0.45344985 -1.57079637 0.00000000 0.03125000 0.00000000 -2.35619450 0.00000000 0.03125000 0.45344985 -3.14159274 0.00000000 0.03125000 -2.72069911 2.35619441 0.00000000 0.03125000 -1.81379938 2.35619450 0.00000000 0.03125000 -1.36034954 1.57079637 0.00000000 0.03125000 -0.90689969 0.78539819 0.00000000 0.03125000 -0.45344985 0.00000000 0.00000000 0.03125000 0.00000000 -0.78539819 0.00000000 0.03125000 0.45344985 -1.57079637 0.00000000 0.03125000 0.90689969 -2.35619450 0.00000000 0.03125000 1.36034954 -3.14159274 0.00000000 0.03125000 The total energy vs. the lattice parameter is plotted here: