Problems of IR and dipole calculation

Ross, Sun sunshou... at yahoo.com.cn
Thu Oct 28 02:36:22 CEST 2010


Hi Mathieu and Fawzi,
I tested the dipoles again and again. The problem still happened
(dipole jumps and bad wannier center), then I took Mr. Teodoro Laino's
advise to set the inputfile as follows, and it works. The wannier
centers are at reasonable position and the values of dipoles seem
right. But I still get a question, as CPMD mannual goes "TUCKERMAN
Method: - box size : molecule + 3 Ang. border AND 2*size of charge
distribution". If center molecule at 0. 0. 0., that means "molecule +
3 Ang. border" fails, right? And it still puzzles me that why setting
"CENTER_POINT 0. 0. 0." could give the right result. Any advise?

1) CENTER your system in 0. 0. 0.
    &TOPOLOGY
        &CENTER_COORDINATES
             CENTER_POINT 0. 0. 0.
        &END
    &END

2) Use MT (which is translational invariant) instead of WAVELET (which
forces the system to be between 0 and L) as POISSON_SOLVER.

Regards,
Thank very much for your kind help. ^_^


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