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reduced basis set
When starting work on a large unit cell it is wise to start with a
DZ basis. With such a basis, any of the above suggestions can be
tested. However, for most properties, the DZ basis is probably not very
accurate. You can next go for the TZ2P basis set, but that may be a bit
of overkill. One reasonable trick is to remove f polarization
functions (if present) from this basis set. So for copper you can
comment out the 4f STO
AtomType Cu DIRAC Cu 7 5 VALENCE 1S 2S 2P 3S 3P 4S 1 3D SubEnd BasisFunctions 3D 1.280000 3D 6.900000 4S 0.850000 4S 2.450000 4P 1.370000 ! 4F 2.200000
SubEnd
FitFunctions
1S 48.900000
...
Note that this will save you 7 functions per atom. If this is still
unwieldy, you can also decide to start from the DZ basis and add a
polarization function by hand.
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