Hi
the GAPW accuracy (compared to QC codes) depends also on your
basis set. Small basis sets (like 6-31G*) have typically a
larger error than large basis sets (see also the literature for examples).
Besides that, there are many possible parameters besides the Lebedev grids that
could be adjusted. I don't think they will make a difference, but you never know
CP2K_INPUT / FORCE_EVAL / DFT / QS
EPSFIT
EPSISO
EPSRHO0
LADDN0
LMAXN0
LMAXN1
ALPHA0_HARD
best regards
Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone :
++41 44 635 4491
Institut für Chemie C FAX :
++41 44 635 6838
Universität Zürich E-mail:
hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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cp...@googlegroups.com wrote: -----
To:
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From: "pavan kumar behara"
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Date: 01/20/2020 06:21PM
Subject: [CP2K:12793] how to improve energy convergence parameters for water molecule in gapw
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