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**Describe the bug 1 ** xTB 6.3.0 version claims to support PBC calculation with GFN1
However, under version 6.4.0 (conda installation), I used xtb --gfn 1 molcrystal.vasp
to calculate the periodic cell constructed with a molecule and reported the following error
########################################################################
[ERROR] Program stopped due to fatal error
-4- Single point calculation terminated
-3- xtb_calculator_singlepoint: Electronic structure method terminated
-2- scf: Halogen bond correction not available with PBC
-1- restart_readRestart: Version number missmatch in restart file.
########################################################################
To Reproduce
Steps to reproduce the behaviour:
xtb --gfn 1 molcrystal.vasp
Expected behaviour
The unit cell containing halogen atoms can be calculated normally with xTB GFN 0 and CP2K GFN 1
CP2K GFN1-xTB
Core Hamiltonian energy: -414.11299402957053
Repulsive potential energy: 4.58992399818704
Electronic energy: 1.01323274921783
DFTB3 3rd order energy: 0.06169259363457
Dispersion energy: -0.45325555974422
Correction for halogen bonding: 0.00000000000000
Total energy: -408.90140024827531
Correction for halogen bonding is 0.0 a.u.
**Describe the bug 2 **
When I use gfn 0 to calculate the same type of structure, it seems normal. But for one molecule, I constructed 634 different molecular crystals using force fields and recalculated their energies with xtb gfn 0.
620/634 structures are in the range of -2.55 ~ - 2.65 eV/atom ( They are composed of the same molecule and should have a small energy difference). But there are 4 structures with energy less than -4 eV/atom, the most absurd one is - 331.39 eV/atom (the structure named POSCAR, which has been uploaded). So I doubt the accuracy of xtb gfn 0 to calculate PBC structures.
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -21209.076122012499 Eh ::
:: gradient norm 51476836.712104469538 Eh/a0 ::
:: HOMO-LUMO gap 0.807066282430 eV ::
::.................................................::
:: H0 energy -21224.797211136152 Eh ::
:: repulsion energy 1.237769451650 Eh ::
:: electrostat energy 14.837068150127 Eh ::
:: -> Gsolv 0.000000000000 Eh ::
:: -> Gsasa 0.000000000000 Eh ::
:: -> Gshift 0.000000000000 Eh ::
:: dispersion energy -0.141538845511 Eh ::
:: short-range corr. -0.212209632615 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000007 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
To Reproduce
Steps to reproduce the behaviour:
xtb --gfn 0 POSCAR
Expected behaviour
This problem structure is calculated normally using CP2K GFN 1 and VASP
Thanks for reporting. I'm currently working on a more stable and more complete PBC implementation at awvwgk/tblite, which is currently in the process of being interfaced with DFTB+. This implementation will at some point replace the current PBC implementation in xtb which is not particular robust yet.
Regarding the halogen bonding term in GFN1-xTB. The term is particular difficult since it is a topological term which can be somewhat ill-defined under PBCs. I haven't come around to check how a periodic version of this contribution would look like yet.
There is now a periodic halogen bonding correction implemented in the tblite library (awvwgk/tblite@778f1c1). I probably won't backport this to xtb but just continue working on a full integration of the library into xtb.
**Describe the bug 1 **
xTB
6.3.0 version claims to support PBC calculation withGFN1
However, under version 6.4.0 (conda installation), I used
xtb --gfn 1 molcrystal.vasp
to calculate the periodic cell constructed with a molecule and reported the following error
To Reproduce
Steps to reproduce the behaviour:
xtb --gfn 1 molcrystal.vasp
Expected behaviour
The unit cell containing
halogen atoms
can be calculated normally withxTB GFN 0
andCP2K GFN 1
Correction for halogen bonding is 0.0 a.u.
**Describe the bug 2 **
When I use gfn 0 to calculate the same type of structure, it seems normal. But for one molecule, I constructed 634 different molecular crystals using force fields and recalculated their energies with
xtb gfn 0
.620/634 structures are in the range of -2.55 ~ - 2.65 eV/atom ( They are composed of the same molecule and should have a small energy difference). But there are 4 structures with energy less than -4 eV/atom, the most absurd one is - 331.39 eV/atom (the structure named POSCAR, which has been uploaded). So I doubt the accuracy of
xtb gfn 0
to calculate PBC structures.To Reproduce
Steps to reproduce the behaviour:
xtb --gfn 0 POSCAR
Expected behaviour
This problem structure is calculated normally using
CP2K GFN 1
andVASP
Additional context
molcrystal.vasp
POSCAR
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