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tdep-developers / tdep

The Temperature Dependent Effective Potentials (TDEP) code
MIT License
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exit code 4: symmetry error #47

Open legens123l opened 5 months ago

legens123l commented 5 months ago

there is a specific error that comes up just for this one material (anthracene) when using "extract_forceconstants"

ERROR
exit code 4: symmetry error Bad operation singlets occurs in file: lo_symmetry_of_interactions_nullspace.f90
occurs on line: 643
active rank: 0 out of 1
ERROR STOP 4

I refined the structure (either ase_geometry or refine_structure) and the correct space-group is found and even tried different unit cell conventions but the error persists. It does not occur for any other material I tried so far.

Thanks for looking into it! :) infiles.zip

flokno commented 5 months ago

I cannot reproduce the error, if I run e.g.

extract_forceconstants -rc2 2

everything works as expected.

legens123l commented 5 months ago

which means I would need to recompile TDEP because the issue might be in our compiled version, right?

flokno commented 5 months ago

it's a bit difficult to say without knowing what you did exactly

legens123l commented 5 months ago

i kindly asked the support team of the Vienna scientific cluster to install TDEP as a module. He wrote:" I've managed to build tdep with gfortran/mvapich2/fftw/openblas, which is our second best option on VSC5. A better one would be intel toolset, but ifort manages to segfault compiling one of the source files (lo_randomnumbers.f90). "

I will look into it :)

flokno commented 5 months ago

2 comments:

a) try on your laptop

b) please ask your IT admin to open issues here for these errors, sometimes it's a compiler version or sth