[CPMD-list] An error while performing wavefunction optimization

[Philip Shemella]

Hi, I think also you mean to request CELL ABSOLUTE:

 >  &SYSTEM
 >    ANGSTROM
 >    SYMMETRY
 >    0
 >    CELL
 >    29.0  29.0  17.5  0  0  0
 >    CUTOFF
 >    100.0
 >    CHARGE
 >    1
 >  &END


with ABSOLUTE then you enter a, b, c
without ABSOLUTE then you enter a, b/a, c/a

see manual here:
http://www.cpmd.org/manual/node44.html#CELL


Phil