Again, your message gets too big. You must delete the older content.
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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.
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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
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