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:
happens with diamond and CaF inputs (doc)
start xtb without any additional options
run xtb with --verbose flag
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
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:
xtb
without any additional optionsxtb
with--verbose
flagThank you for your valuable work and support.