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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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GFN2-xTB not available for PBCs #376

Closed davidemitoli closed 2 years ago

davidemitoli commented 3 years ago

I'm trying to get familiar with xtb (v6.3.3). Everything seems to work fine, except for periodic systems. Even with the inputs shown in the documentation, I cannot perform the calculation (single-point or optimization). I was wondering if this is OS-related.

To Reproduce Steps to reproduce the behaviour:

  1. happens with diamond and CaF inputs (doc)
  2. start xtb without any additional options
  3. run xtb with --verbose flag
  4. output showing the error
[ERROR] Program stopped due to fatal error
-3- Single point calculation terminated
-2- xtb_calculator_singlepoint: Electronic structure method terminated
-1- scf: Multipoles not available with PBC
########################################################################
abnormal termination of xtb
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
ERROR STOP

Thank you for your valuable work and support.

awvwgk commented 3 years ago

As it says in the output, GFN2-xTB is currently not available under periodic boundary conditions. You can try --gfn 1 instead.