[CPMD-list] DIPOLE FILE
A.Alaka
aoa101 at york.ac.uk
Wed Aug 18 12:46:10 CEST 2004
I am trying to calculate the dipole of the system on the fly (during
PIMolecular dynamics calculation). The manual mentions that this is
possible. I use the keywords DIPOLE DYNAMICS WANNIER and WANNIER WFNOUT
but still dont get the DIPOLE file. An alternative was to include the
DIPOLE MOMENT keyword in the &PROP section with no result. What am I
doing wrongly? Or is it just not possible using PIMD?
Thanks. All help much appreciated.
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