[CP2K-user] [CP2K:13002] Energy difference between Au.inp and Au_GTH.inp in SIRIUS regtest

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Mar 23 07:40:28 UTC 2020


Au.inp uses a pseudo potentials with 19 electrons in the valence.
Au_GTH.inp has a 11 electron pp.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "brhr" 
Sent by: cp... at googlegroups.com
Date: 03/22/2020 10:23AM
Subject: [CP2K:13002] Energy difference between Au.inp and Au_GTH.inp in SIRIUS regtest


I ran the calculation for the inputs in tests/sirius/regtest-1 on CP2K 7.1 compiled on cygwin-windows.

The calculated TOTAL FORCE_EVAL (SIRIUS) (a.u.) energies are:
Au.inp                   -147.225566683551477
Au_GTH.inp                -29.965476981235806
Fe.inp                     -255.50112255963529
He-full-potential.inp     -2.768224634748751
SrVO.inp                   -148.497664884579279
LiF.inp                    -31.577529079294237

Otherwise the values shown in TEST_FILES are:
Au.inp                                      -147.22556668
Fe.inp                                      -253.63735188
He-full-potential.inp                       -2.8347354724
SrVO.inp                                    -156.37672956
LiF.inp                                      -36.65852944

The values between my own calculations and TEST_FILES are reasonably the same, except for Au_GTH.inp.
The energy of Au_GTH.inp is very different from the energy of Au.inp.
Is this a problem? How could be explained?
Thank you!

Aoyama Iwao
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