[CP2K-user] [CP2K:17585] Large discrepancy between CP2K and DFTB+ for xTB calculations on some systems

Magnus Rahm magnus at compulartech.com
Thu Sep 1 10:46:23 UTC 2022

Dear all,

I want to use CP2K (version 8.2, trying to get a more recent version 
compiled) together with xTB for a crystal containing Li and O. I get 
strange results already for a simple LiO2 crystal:

* Mulliken charges tend to be large, meaning that CHECK_ATOMIC_CHARGES 
stops the SCF. If I turn it off, the system tends to converge 
systematically to values just outside the "chemical range". Mulliken 
charges obtained by DFTB+ are significantly smaller (and within "chemical 
* The energy-volume curve looks strange and very different from DFTB+.

I have tried converging with respect to system size and the EWALD / ALPHA 
and GMAX parameters, but they have only a marginal impact. I have tried 
similar calculations for a number of periodic systems. Sometimes I get 
agreement, sometimes not. The mono-elemental systems in a periodic crystal 
agree. I also tried calculations for single CO and NO molecules, and they 
agree perfectly between CP2K and DFTB+, whereas an artificial LiF molecule 
did not.

A perhaps related issue was reported in 
https://groups.google.com/g/cp2k/c/oFwgGcQuySs but the solutions suggested 
there did not solve my problem.

I attach input scripts for CP2K and DFTB+, as well as a figure showing the 
E-V curve for LiO2 and CP2K/DFTB+. I'm new to CP2K, DFTB+ and xTB so I 
suspect I have made some simple mistake, and any advice is appreciated.

Kind regards,
Magnus Rahm

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