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

[Peter Blaha]

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.sakhya at tifr.res.in <mailto:rajib.mondal at tifr.res.in>
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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