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

[pluto]

I forgot to mention, that I of course run

x lapw1 up/dn -p -band
x lawpso -up

and these calculations are slow if the energy range is not limited. And 
after running these (with that modified case.in1) x qtl makes that error 
I pasted.

The energy range for x qtl can be always limited in case.inq, but this 
is not what I am talking about here.

Best,
Lukasz




On 2023-03-20 23:24, pluto via Wien wrote:
> 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
> 
> 
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