graphene:structure_optimization
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graphene:structure_optimization [2009/12/01 14:25] jelen |
graphene:structure_optimization [2015/05/28 15:51] |
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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: | ||
| - | 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(1/√3,1/3); Γ(0,0); M(0,2/3); | ||
graphene/structure_optimization.txt · Last modified: 2015/05/28 15:51 (external edit)
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