[Wien] runsp -it: lapw1 called thrice?

[Laurence Marks]

This is normal. You will see that the second call has no "-it". The shell
script detects if there is a problem with the iterative mode and switches
to non-iterative diagonalization.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Oct 30, 2015 06:04, "Elias Assmann" <elias.assmann at gmail.com> wrote:

> Hi List,
>
> I started a calculation with ‘runsp … -it -noHinv -min’, and noticed
> that lapw1 was being called three times per cycle: once with ‘-up
> -it’, then ‘-up’, ‘-dn’ without ‘it’ (after the first two, when :MIX
> switched from PRATT to MSE1a).  Is that normal?
>
> Note that the calculation seemed to be running normally; there was a
> *WARNING** from scfm, but I could not find any details about that.
>
>
>         Elias
>
>
> From the scf:
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =      -222788.07263654
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =      -222788.08807566
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =      -222788.07629953
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =      -222788.10757386
>
> :DIS  :  ( 0.0516339 for atom    5 spin 1)      0.0115736
> :DIS  :  ( 0.2895640 for atom    1 spin 1)      0.0590266
> :DIS  :  ( 0.1109556 for atom    1 spin 1)      0.0266441
> :DIS  :  ( 0.4511020 for atom    2 spin 2)      0.0847330
>
> Here is the :log file (first column is the runtime, I removed the date
> for brevity):
>
>          >   (runsp) options: -p -ec .0001 -cc .0001 -fc 0.5 -i 1000 -it
> -noHinv -orb -min
> 00:00:28 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:00 > (x) orb -dn -p
> 00:02:01 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:01:59 > (x) lapw1 -it -dn -p -orb -noHinv -c
> 00:00:44 > (x) lapw2 -up -p -c -orb
> 00:00:45 > (x) sumpara -up -d
> 00:00:38 > (x) lapw2 -dn -p -c -orb
> 00:00:44 > (x) sumpara -dn -d
> 00:00:41 > (x) lapwdm -up -p -c
> 00:00:00 > (x) sumpara -up -d
> 00:00:42 > (x) lapwdm -dn -p -c
> 00:00:01 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:02 > (x) lcore -dn
> 00:00:11 > (x) mixer -orb
> 00:00:28 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:25 > (x) orb -dn -p
> 00:01:06 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:01:07 > (x) lapw1 -it -dn -p -orb -noHinv -c
> 00:00:44 > (x) lapw2 -up -p -c -orb
> 00:00:45 > (x) sumpara -up -d
> 00:00:45 > (x) lapw2 -dn -p -c -orb
> 00:00:45 > (x) sumpara -dn -d
> 00:00:43 > (x) lapwdm -up -p -c
> 00:00:00 > (x) sumpara -up -d
> 00:00:41 > (x) lapwdm -dn -p -c
> 00:00:00 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:03 > (x) lcore -dn
> 00:00:12 > (x) mixer -orb
> 00:00:28 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:28 > (x) orb -dn -p
> 00:01:08 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:01:59 > (x) lapw1 -up -p -orb -c
> 00:02:01 > (x) lapw1 -dn -p -orb -c
> 00:00:39 > (x) lapw2 -up -p -c -orb
> 00:00:44 > (x) sumpara -up -d
> 00:00:39 > (x) lapw2 -dn -p -c -orb
> 00:00:44 > (x) sumpara -dn -d
> 00:00:40 > (x) lapwdm -up -p -c
> 00:00:01 > (x) sumpara -up -d
> 00:00:40 > (x) lapwdm -dn -p -c
> 00:00:01 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:02 > (x) lcore -dn
> 00:00:14 > (x) mixer -orb
> 00:00:27 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:23 > (x) orb -dn -p
> 00:01:07 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:02:01 > (x) lapw1 -up -p -orb -c
> 00:02:01 > (x) lapw1 -dn -p -orb -c
> 00:00:35 > (x) lapw2 -up -p -c -orb
> 00:00:45 > (x) sumpara -up -d
> 00:00:33 > (x) lapw2 -dn -p -c -orb
> 00:00:45 > (x) sumpara -dn -d
> 00:00:40 > (x) lapwdm -up -p -c
> 00:00:01 > (x) sumpara -up -d
> 00:00:40 > (x) lapwdm -dn -p -c
> 00:00:01 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:02 > (x) lcore -dn
>          > (x) mixer -orb
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz                   ⟨https://itp.tugraz.at/⟩
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