[CP2K-user] [CP2K:21657] Re: Differences in energy calculation results for single molecules

[Frederick Stein]

Dear Soma,
I guess that you are comparing total energies. They are only comparable 
between codes if you use consider the same number of electrons with a 
similar description of you nucleai. In case of CP2K, you are probably using 
GTH pseudopotentials, i.e. you do not take the core electrons explicitly 
into account whereas you are probably running all-electron calculations 
with materials studio. This explains the different orders of magnitudes 
between your energies. In general, you will compare relative energies such 
as atomization energies, cohesive energies etc.
Best,
Frederick

Soma schrieb am Montag, 14. Juli 2025 um 08:16:18 UTC+2:

> Structural optimization calculations of ibuprofen were performed based on 
> the reference literature, but there were discrepancies in the values（*mine:-116.8 
> Hartree，reference:-656.2 Hartree*）. I want to know the reason. I am 
> sharing the condition of DFT calculation below.
> 【my condition】
> Software:CP2K
> Functionals:PBE
> Basis Functions:DZVP-MOLOPT-SR-GTH
> Solvent effect:None
> SCF Convergence:1.0E-4 Hartree
> Energy Convergence:1.0E-14 Hartree
> Maximum number of iteration for SCF calculation:400
> Periodic boundary:None
> Molecule modeling soft:Avogadro
> 【Reference】
> Software:Materials Studio(v7.0)
> Functionals:GGA (with PW91)
> Basis Functions:The double numeric polarization (DNP)
> Solvent effect:water (COSMO)
> SCF Convergence:1.0E-4 Hartree
> Energy Convergence:1.0E-14 Hartree
> Maximum number of iteration for SCF calculation:unknown
> Periodic boundary:unknown
> Molecule modeling soft:unknown
>
> I understand that different conditions can lead to different results, but 
> I wonder  that the results are so different.
>

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