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

brhr iwao.... at gmail.com
Sun Mar 22 09:23:39 UTC 2020


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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