[Pw_forum] Background correction for charged calculations
manoarphy at niser.ac.in
Thu Jul 20 13:10:05 CEST 2017
I want to calculate ionization potential (IP) and electron affinity (EA)
for a 2D material (periodic), for this I have set *tot_charge=+1* &
*tot_cahrge=-1* but I need background correction due to this extra "+1" or
"-1" charge in the system. To do so I have set *assume_isolated="esm"* and
*esm_bc="bc1"*. Does this serve the purpose ?
If not then what should I do ?
Even for above case I'm getting an error which is
*Error in routine esm_cft_1z_init (1):*
* no scalar fft driver specified*
Any suggestion will be appreciated.
Thanks and Regards,
School of Physical Sciences
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