graphene:structure_optimization
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graphene:structure_optimization [2015/05/28 15:51] |
graphene:structure_optimization [2015/05/28 15:51] krejcio |
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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 = C1.32.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: | ||
| + | |||
| + | |||
| + | |||
graphene/structure_optimization.txt · Last modified: 2015/05/28 15:51 (external edit)
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