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The scf1 files look absolutely ok.
However, previously you reported: the calculations freeze;
now you report a:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Stack trace terminated abnormally.
without any further debugging output. (Did you compile with -traceback ??)
I'd suggest
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Dear Peter,
Thank you for your reply and valuable comment.
I replaced the latest brj.f. This time the segmentation fault occurred at
line 103 of the brj.f.
As soon as I received your following comment on ir, then I removed all the
references to ir from the latest brj.f.
I tested the diamond. I am
lapw0 -grr uses case.in0_grr and this should have option 50
Option 50 does not call subroutine brj
Am 25.10.2010 11:30, schrieb Saeid Jalali:
Dear Peter,
Thank you for your reply and valuable comment.
I replaced the latest brj.f. This time the segmentation fault occurred at
line 103 of
After 2.5 hours the lapw0 -grr has finished its work, and now lapw0 is
running.
Yes, we set the option to 50 in case.in0_grr:
TOT 50(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V IFFT (R2V)
144 144 1442.00min IFFT-parameters, enhancement factor
And to 28 in case.in0
TOT
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101025/8752bbeb/attachment.htm
Dear Peter and Martin,
Now, this is the end of evening here, and the time is apt to report to the
mailinglist.
The speed problem was due to our system.
I am very pleased, to inform you that the mbj is now running at third cycles
(up to now) on our case with no problem.
We are eagerly waiting for
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