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GW might lead to incorrect results when symmetry is on #829

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dmejiar opened this issue Jul 12, 2023 · 0 comments · Fixed by #830
Closed

GW might lead to incorrect results when symmetry is on #829

dmejiar opened this issue Jul 12, 2023 · 0 comments · Fixed by #830
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@dmejiar
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dmejiar commented Jul 12, 2023

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
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