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graphene:structure_optimization [2011/02/18 13:13]
127.0.0.1 external edit
graphene:structure_optimization [2015/05/28 15:51] (current)
Line 19: Line 19:
   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
  
-The SCF solution has been obtained using 64 k-points, in file C1.64.kpts.+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: The total energy vs. the lattice parameter is plotted here:
  
graphene/structure_optimization.txt · Last modified: 2015/05/28 15:51 (external edit)