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! Try and find the equilibrium volume of fcc copper by adjusting the scale
! parameter. The individual lattice vectors can also be scaled separately using
! scale1, scale2 or scale3. Remember that a previously converged charge density
! can be used to begin a new calculation, even at a different volume. This is
! done by setting task=1.
tasks
0
avec
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
scale1
6.83117
scale2
6.83117
scale3
6.83117
scale
0.96
! large cut-off is required for Cu
rgkmax
8.5
lmaxapw
10
gmaxvr
14.0
sppath
'../../../species/'
atoms
1 : nspecies
'Cu.in' : spfname
1 : natoms
0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt
ngridk
8 8 8
|
