Your problem is in case.in1
In case.in1, I changed the value for
Sm 4f states from
3 0.30 0.0010 CONT 1
to
3 -1.00 0.0010 CONT 1,
so that the Sm 4f states will not be found by lapw1.
Did you look into case.scf1 (and case.scf2) ?
I very much doubt that with this line you will remove the valence 4f states.
The "0.0010" means that lapw1 "searches" for the 4f resonance and your
-1.0 is only a starting energy for the search.
You must change the 0.001 to 0.000. For security I'd also change the
energy parameter from -1 to -3 (or alternatively to +3.0)
PS: Make sure you use WIEN2k_19.1. Otherwise the potential extension in
lcore beyond the sphere has a problem.
After that in case.in2 I removed 5 electrons and reduced the number NE
TOT (TOT,FOR,QTL,EFG,FERMI)
-12.0 31.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
from 31 to 26 as follows:
OT (TOT,FOR,QTL,EFG,FERMI)
-12.0 26.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
After this I ran dstart first and then did a normal scf run. For the
first 39 cycles there was no problem but then an error came in the 40th
scf cycle as follows:
LAPW2 - FERMI; weights written
L2main - QTL-B Error
L2main - QTL-B Error
cat *.error
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
lse
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_29.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_2.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_30.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_31.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_32.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_33.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_34.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_35.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_36.error
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.0628473771
I followed previous threads and then tried everything as suggested by
Prof. Blaha in the link as follows:
http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html. But I have not
been able to overcome this problem.
I have two questions.
1) Is there any mistake in the steps which I have performed for treating
Sm 4f as core states. Should I do spin polarized calculations?
2) If there is no problems with my steps, then how should I overcome
this error. I have tried everything possible from my side. I would be
grateful if anyone in the forum could help me to overcome this problem.
If you need any more information, please let me know. Looking forward to
hearing from you.
Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
Alternative Email:anup.sak...@tifr.res.in <mailto:rajib.mon...@tifr.res.in>
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