GW approximation on bulk water

Fernan Saiz fsai... at gmail.com
Thu Nov 9 10:35:38 CET 2017


Dear CP2k developers,
I am trying to run a GW-approximation calculation on a test system with 
bulk water using the online example posted here 
<https://www.cp2k.org/_media/exercises:2017_uzh_cp2k-tutorial:tutorial_wilhelm.pdf>. 
I have attached the files with the coordinates (data_water.coord), the two 
input script files (water.inp and gw.inp), and the output (log.out).

The SCF step runs fine, but when the GW calculation starts, CP2k stops with 
an 'CPASSERT failed' error message. Following the recommendations given on 
your website when this message appears, I have tuned the EPS parameters in 
the WFC_CORRELATION (see gw.inp file). Unfortunately, I keep getting this 
error message. Thus, I was wondering if I could be pointed to the right 
parameters that need to be adjusted to make CP2k run this GW-approximation 
calculation. 

This calculation is for bulk water at 300 K, but I am interested in running 
these GW simulations on solids systems like silica, which is much denser 
(2.2. g/cm^3 vs. 1.0 g/cm^3 with water). For these cases, should I adjust 
further the GW parameters?

Best regards,
 - Fernan Saiz
Department of chemistry
Imperial College London
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