Dr. Blahasometimes, semicore error appears in iteration3, sometime in 6, and
... (with changing rmts).
I tried with the struct attached here and the default init_lapw. After
finalized initialization, I changed RKm=7 (and Emax=3) in case.in1c attached
here, and run dstart. This time, semicore error was appeared in the first
iteration!I have been confused why?(I see that default init_lapw for above
setting (RKm=7 and Emax=3)) contains 24 kpoints. and error is appeared.(In
another scf with above struct (RKm=7 and Emax=1.5), default number of kpoints
was 7! ). and scf ended successfully.
May this error be dependent on the number of k-point and the number of cores in
.machines file?
.machines file in two calculations contained 7 cores.
On Tuesday, November 14, 2023 at 03:08:50 PM GMT+3:30, Peter Blaha
<peter.bl...@tuwien.ac.at> wrote:
Again, your message gets too big. You must delete the older content.
-------------------------------------------------------grep :DIS in case.scf: :DIS : CHARGE DISTANCE ( 0.0122755 for atom 3 spin 1) 0.0083335 :DIS : CHARGE DISTANCE ( 0.0117894 for atom 3 spin 1) 0.0077543 :DIS : CHARGE DISTANCE ( 0.0405700 for atom 1 spin 1) 0.0200036 :DIS : CHARGE DISTANCE ( 0.2010006 for atom 1 spin 1) 0.0741310 :DIS : CHARGE DISTANCE ( 0.0164221 for atom 1 spin 1) 0.0107305 :DIS : CHARGE DISTANCE ( 0.1052329 for atom 1 spin 1) 0.0370176 :DIS : CHARGE DISTANCE ( 0.0075476 for atom 1 spin 1) 0.0021153 :DIS : CHARGE DISTANCE ( 0.0848258 for atom 1 spin 1) 0.0300654 :DIS : CHARGE DISTANCE ( 0.0018758 for atom 1 spin 1) 0.0007564 :DIS : CHARGE DISTANCE ( 0.0008796 for atom 3 spin 1) 0.0006306 :DIS : CHARGE DISTANCE ( 0.0013281 for atom 3 spin 1) 0.0008331 after iteration 3, the semicore error is appeared for rkm=7. ------------------------------------------------------------------ Nobody knows what you were sending. Is this from the RKM=6 calculation ? You have done a scf with RKmax=6. This should be saved. Then you have an empty scffile, and you should increase RKmax to 7 and run the scf. If the error occurs after iteration 3, we expect to see exactly 3 lines. ??? Did you ever save the rkm6 results ? restore them in a new directory, increase rkmax and then run_lapw. When it crashes, show us :dis. -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
mosi2n4.in1c
Description: Binary data
mosi2n4.struct
Description: Binary data
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