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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