[Wien] Limit the energy range for QTL band character calculation

[Peter Blaha]

Well, if you look into the code (qtlmain.f at line 136) it means it 
cannot read EF.
Look into case.scf2dn and check what it writes for EF. It could even be 
that you do not have enough eigenvalues to calculate a proper EF.

PS: Limiting the energy range in case.in1 affects the variational 
freedom of the second variation calculations in lapwso.
In other words: Of course lapwso is MUCH faster, but its variational 
freedom is very limited and accuracy is decreased. It is like RKMAX for 
lapw1, a smaller RKmax gives a faster calculation .....

I remember you added RLOs to all atoms ?
If you want to save time without loosing too much precision for valence 
states, I'd remove all RLOs but keep Emax in case.in1 at least at 2-3 Ry.


Am 20.03.2023 um 23:24 schrieb pluto via Wien:
> Dear All,
> 
> I am trying to limit the energy range of k-point calculations to speed 
> up the band structure calculations for a large slab. For this reason I 
> modified the last line in case.in1 into:
> 
> K-VECTORS FROM UNIT:4   -1.0       1.0  500   emin / de (emax=Ef+de) / 
> nband
> 
> Then I tried to run QTL, but got an error:
> 
> x qtl -so -band -dn -p
> 
> running LAPW2 in parallel mode
> LAPW2 - FERMI; weights written
> FERMI only
> 0.072u 0.025s 0:00.09 100.0%    0+0k 16+1544io 0pf+0w
> running QTL in parallel mode
> calculating QTL's from parallel vectors
> forrtl: severe (64): input conversion error, unit 8, file case.scf2dn
> Image              PC                Routine            Line Source
> qtl                000000000043959B  Unknown               Unknown Unknown
> qtl                000000000045EC80  Unknown               Unknown Unknown
> qtl                000000000045C940  Unknown               Unknown Unknown
> qtl                0000000000411A00  MAIN__                    136 
> qtlmain.f
> qtl                0000000000402F62  Unknown               Unknown Unknown
> libc.so.6          0000149EA6033EB0  Unknown               Unknown Unknown
> libc.so.6          0000149EA6033F60  __libc_start_main     Unknown Unknown
> qtl                0000000000402E6E  Unknown               Unknown Unknown
> 0.018u 0.008s 0:00.02 50.0%     0+0k 0+48io 0pf+0w
> 
> Regular x lapw2 -band -qtl -up -p works just fine.
> 
> Things also work fine with x qtl (but slower) if I don't modify case.in1.
> 
> Best,
> Lukasz
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
--------------------------------------------------------------------------
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
-------------------------------------------------------------------------