[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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