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! High T_c superconductor YBa2Cu3O7. Note that the code determines which atoms
! are equivalent, and lists them in EQATOMS.OUT.
tasks
0
! small cut-off for testing purposes
rgkmax
6.0
! use Broyden mixing
mixtype
3
avec
7.2246 0.0 0.0
0.0 7.3442 0.0
0.0 0.0 22.0733
sppath
'../../../species/'
atoms
4 : nspecies
'Y.in' : spfname
1 : natoms; atposl below
0.5 0.5 0.5
'Ba.in'
2
0.5 0.5 0.1843
0.5 0.5 0.8157
'Cu.in'
3
0.0 0.0 0.0
0.0 0.0 0.3556
0.0 0.0 0.6444
'O.in'
7
0.0 0.5 0.0
0.5 0.0 0.3773
0.5 0.0 0.6227
0.0 0.5 0.3789
0.0 0.5 0.6211
0.0 0.0 0.1584
0.0 0.0 0.8416
ngridk
2 2 1
vkloff
0.25 0.5 0.5
|
