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error in runtest script
Posted: Thu Sep 10, 2020 1:59 am
by roger_amos1
One of the things the 'runtest' script is supposed to check for in the test suite, is the self-consistent GW energies.
It does not because it is searching the output for the string,
when it should be searching for
i.e it has an extra space
Re: error in runtest script
Posted: Fri Sep 18, 2020 8:33 am
by merzuk.kaltak
Hello, which version of vasp are you referring to?
Also, could you upload some more information. For instance the stdout, OUTCAR, OUTCAR.ref including the gw_eigenvalues and gw_eigenvalues.ref files of a specific test.
Re: error in runtest script
Posted: Tue Oct 06, 2020 7:19 am
by henrique_miranda
We confirmed that indeed the results of the scGW tests are not being checked in the current version of the test suite due to the problem you described.
We will fix this issue in the next release.
Thanks for the bug report!
Re: error in runtest script
Posted: Sat Jan 23, 2021 7:10 am
by robert_molt
Good evening,
I am new to VASP and am trying to ascertain if the error I find in test suite execution is an example of that which is cited in this thread. I observe that the following tests failed. Can someone corroborate if this is an example of the aforementioned? It would seem to make sense, given that all the observed errors all happen to be with GW. However, I am a neophyte, and have little ability to corroborate?
SUMMARY:
==================================================================
The following tests failed, please check the output file manually:
bulk_GaAs_G0W0_sym bulk_GaAs_G0W0_sym_RPR bulk_GaAs_scGW0_ALGO=D_sym bulk_GaAs_scGW0_ALGO=D_sym_RPR bulk_GaAs_scGW0_sym bulk_GaAs_scGW0_sym_RPR bulk_GaAs_scGW_ALGO=D_sym bulk_GaAs_scGW_ALGO=D_sym_RPR bulk_GaAs_scGW_sym bulk_GaAs_scGW_sym_RPR bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_RPR SiC8_GW0R Tl_x Tl_y Tl_z
Re: error in runtest script
Posted: Sun Jan 24, 2021 7:42 am
by henrique_miranda
It is unlikely that this is the same problem as reported above.
Notice that the issue was that the eigenvalues for scGW calculations were not being compared to the reference ones.
That lead to the tests passing independently of the results being correct.
In your case, the tests are failing.
Perhaps you can create a new thread with a report of this error where you attach the log of running the test suite and also the OUTCAR of one of the tests that fail.