graphene:structure_optimization
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
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graphene:structure_optimization [2009/12/01 14:40] jelen |
graphene:structure_optimization [2010/02/27 11:15] jelen |
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| 0.00000000 0.00000000 60.00000000 | 0.00000000 0.00000000 60.00000000 | ||
| - | k-points are : | + | The SCF solution has been obtained using 64 k-points, in file C1.64.kpts. |
| + | The total energy vs. the lattice parameter is plotted here: | ||
| - | 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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