Tue 09 Nov 2010 12:05:12 PM UTC, original submission:
Hello!
My FreeON run is terminated when it's running QCTC:
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QUIRQI : RPA(1,3) :: Ev = 0.16705996D+02, ErrRel = 0.33D-01, MaxGrd = 0.78D-01, TauTrix = 0.10D-04, TauTwoE = 0.10D-05, %X = 0.42D+00, %P = 0.43D+00
QUIRQI : RPA(1,4) :: Ev = 0.16150346D+02, ErrRel = 0.34D-01, MaxGrd = 0.46D-01, TauTrix = 0.10D-04, TauTwoE = 0.10D-05, %X = 0.41D+00, %P = 0.40D+00
Unknown error: </tmp/FreeON/bin/QCTC freeonjob_4166 TD-SCF Xk 5 1 1 5 1 1 /tmp/FreeON-scratch-freeonjob_4166-LoDvLd/>
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[elias@eliashpi5 test3]$ /tmp/FreeON/bin/QCTC freeonjob_4166 TD-SCF Xk 5 1 1 5 1 1 /tmp/FreeON-scratch-freeonjob_4166-LoDvLd/
Extent = 0.0000000000000000
Zeta = 1.0077389999999999
QD = 831
CD = 831
Extent<=0, should never occur!
EXTENT CO = 0.0000000000000000
[elias@eliashpi5 test3]$
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This seems to happen kind or randomly; when I run the same calculation several times, the calculation stops at different places each time. I mean the last output line "Ev = 0.16150346D+02" has different numbers in it. Sometimes it succeeds, but most times it stops with the above error.
I attached my input and output files.
Also, I wonder what the program is really doing at the stage when this error occurs; it has already printed "SCF converged to required accuracy" which is all I want -- what is the program doing after that? Can I somehow specify in my input file that I only want the SCF calculation without any post-processing? All I want is to do a single-point SCF calculation and output the energy and HOMO-LUMO gap, I don't need anything else.
/ Elias
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