[Wien] Error while treating Sm 4f states as core

[Anup Shakya]

Dear All,

I am trying to perform non-magnetic calculations for SmBi treating Sm 4f
electrons in the core region. I have followed the example given for Yb by
Prof. Blaha. The steps that I have performed are as follows.

I performed a normal non-magnetic scf calculation using run_lapw and from
there found out where the Sm 4f states are from the case. scf file. In
case.inc file, I added two lines 4, 3, 5 and 4, -4, 0, (to keep Sm 4f 5/2
and Sm 4f 7/2 states in the core and since Sm in +3 configuration has 5
electrons, so I have kept the occupations no as 5 for Sm 4f 5/2 and 0 for
Sm 4f 7/2) increased the number of orbitals from 14 to 16 and added a
downward shift of 0.6 Ry. 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.
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.sakhya at tifr.res.in <rajib.mondal at tifr.res.in>
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