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

pluto pluto at physics.ucdavis.edu
Mon Mar 20 23:24:07 CET 2023


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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