[Wien] semicore band ranges too large error: for MoSi2N4

[hajar.nejatipoor at yahoo.com]

 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.blaha at 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.
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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.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at
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