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Describe the bug
GW calculations might lead to incorrect results when symmetry is on
To Reproduce
Run the input
title "GW Methane Td"
start
echo
memory 2000 mb
geometry units au
c 0.0000000 0.0000000 0.0000000
h 1.1828637 1.1828637 1.1828637
symmetry group Td
end
basis "ao basis" bse spherical
* library cc-pvtz
end
basis "ri basis" bse spherical
* library cc-pvtz-rifit
end
dft
direct
grid nodisk
tolerances acccoul 12
noprint "final vectors analysis"
xc pbe96
end
gw
states alpha occ 1
end
task dft gw
dft
sym off
end
task dft gw
Expected behavior
The same quasiparticle energy should be obtained with the two gw tasks in the input, but they lead to different values.
However, the first task leads to
State Energy (eV) Error (eV)
-----------------------------------
@GW 5 -6.331 0.000
while the second one leads to
State Energy (eV) Error (eV)
-----------------------------------
@GW 5 -13.866 0.000
The text was updated successfully, but these errors were encountered:
Describe the bug
GW calculations might lead to incorrect results when symmetry is on
To Reproduce
Run the input
Expected behavior
The same quasiparticle energy should be obtained with the two gw tasks in the input, but they lead to different values.
However, the first task leads to
while the second one leads to
The text was updated successfully, but these errors were encountered: