graphene:structure_optimization
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
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graphene:structure_optimization [2009/12/01 14:40] jelen |
graphene:structure_optimization [2015/05/28 15:51] (current) |
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| basisfile = C1.bas | basisfile = C1.bas | ||
| lvsfile = C1.lvs | lvsfile = C1.lvs | ||
| - | kptpreference = C1.64.kpts | + | kptpreference = C1.32.kpts |
| nstepf = 1 | nstepf = 1 | ||
| ifixcharge = 0 | ifixcharge = 0 | ||
| Line 40: | Line 40: | ||
| 0.00000000 0.00000000 60.00000000 | 0.00000000 0.00000000 60.00000000 | ||
| - | k-points are : | + | 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: | ||
| - | 64 | + | 32 |
| - | -3.17414904 0.00000000 0.00000000 0.01562500 | + | -3.17414904 0.00000000 0.00000000 0.03125000 |
| - | -2.72069907 -0.78539819 0.00000000 0.01562500 | + | -2.72069907 -0.78539819 0.00000000 0.03125000 |
| - | -2.26724935 -1.57079637 0.00000000 0.01562500 | + | -2.26724935 -1.57079637 0.00000000 0.03125000 |
| - | -1.81379938 -2.35619450 0.00000000 0.01562500 | + | -1.81379938 -2.35619450 0.00000000 0.03125000 |
| - | -1.36034954 -3.14159274 0.00000000 0.01562500 | + | -1.36034954 -3.14159274 0.00000000 0.03125000 |
| - | 2.72069911 2.35619441 0.00000000 0.01562500 | + | 2.72069911 2.35619441 0.00000000 0.03125000 |
| - | 3.17414895 1.57079641 0.00000000 0.01562500 | + | 3.17414895 1.57079641 0.00000000 0.03125000 |
| - | 3.62759880 0.78539840 0.00000000 0.01562500 | + | 3.62759880 0.78539840 0.00000000 0.03125000 |
| - | -2.72069907 0.78539819 0.00000000 0.01562500 | + | -2.72069907 0.78539819 0.00000000 0.03125000 |
| - | -2.26724935 0.00000000 0.00000000 0.01562500 | + | -2.26724935 0.00000000 0.00000000 0.03125000 |
| - | -1.81379938 -0.78539819 0.00000000 0.01562500 | + | -1.81379938 -0.78539819 0.00000000 0.03125000 |
| - | -1.36034954 -1.57079637 0.00000000 0.01562500 | + | -1.36034954 -1.57079637 0.00000000 0.03125000 |
| - | -0.90689969 -2.35619450 0.00000000 0.01562500 | + | -0.90689969 -2.35619450 0.00000000 0.03125000 |
| - | -0.45344985 -3.14159274 0.00000000 0.01562500 | + | -0.45344985 -3.14159274 0.00000000 0.03125000 |
| - | 0.00000000 -3.92699099 0.00000000 0.01562500 | + | 0.00000000 -3.92699099 0.00000000 0.03125000 |
| - | -3.17414895 1.57079641 0.00000000 0.01562500 | + | -3.17414895 1.57079641 0.00000000 0.03125000 |
| - | -2.26724935 1.57079637 0.00000000 0.01562500 | + | -2.26724935 1.57079637 0.00000000 0.03125000 |
| - | -1.81379938 0.78539819 0.00000000 0.01562500 | + | -1.81379938 0.78539819 0.00000000 0.03125000 |
| - | -1.36034954 0.00000000 0.00000000 0.01562500 | + | -1.36034954 0.00000000 0.00000000 0.03125000 |
| - | -0.90689969 -0.78539819 0.00000000 0.01562500 | + | -0.90689969 -0.78539819 0.00000000 0.03125000 |
| - | -0.45344985 -1.57079637 0.00000000 0.01562500 | + | -0.45344985 -1.57079637 0.00000000 0.03125000 |
| - | 0.00000000 -2.35619450 0.00000000 0.01562500 | + | 0.00000000 -2.35619450 0.00000000 0.03125000 |
| - | 0.45344985 -3.14159274 0.00000000 0.01562500 | + | 0.45344985 -3.14159274 0.00000000 0.03125000 |
| - | -2.72069911 2.35619441 0.00000000 0.01562500 | + | -2.72069911 2.35619441 0.00000000 0.03125000 |
| - | -1.81379938 2.35619450 0.00000000 0.01562500 | + | -1.81379938 2.35619450 0.00000000 0.03125000 |
| - | -1.36034954 1.57079637 0.00000000 0.01562500 | + | -1.36034954 1.57079637 0.00000000 0.03125000 |
| - | -0.90689969 0.78539819 0.00000000 0.01562500 | + | -0.90689969 0.78539819 0.00000000 0.03125000 |
| - | -0.45344985 0.00000000 0.00000000 0.01562500 | + | -0.45344985 0.00000000 0.00000000 0.03125000 |
| - | 0.00000000 -0.78539819 0.00000000 0.01562500 | + | 0.00000000 -0.78539819 0.00000000 0.03125000 |
| - | 0.45344985 -1.57079637 0.00000000 0.01562500 | + | 0.45344985 -1.57079637 0.00000000 0.03125000 |
| - | 0.90689969 -2.35619450 0.00000000 0.01562500 | + | 0.90689969 -2.35619450 0.00000000 0.03125000 |
| - | 1.36034954 -3.14159274 0.00000000 0.01562500 | + | 1.36034954 -3.14159274 0.00000000 0.03125000 |
| - | -1.36034954 3.14159274 0.00000000 0.01562500 | + | The total energy vs. the lattice parameter is plotted here: |
| - | -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.1259674854.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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