<p dir="ltr">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.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Oct 30, 2015 06:04, "Elias Assmann" <<a href="mailto:elias.assmann@gmail.com">elias.assmann@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi List,<br>
<br>
I started a calculation with ‘runsp … -it -noHinv -min’, and noticed<br>
that lapw1 was being called three times per cycle: once with ‘-up<br>
-it’, then ‘-up’, ‘-dn’ without ‘it’ (after the first two, when :MIX<br>
switched from PRATT to MSE1a). Is that normal?<br>
<br>
Note that the calculation seemed to be running normally; there was a<br>
*WARNING** from scfm, but I could not find any details about that.<br>
<br>
<br>
Elias<br>
<br>
<br>
>From the scf:<br>
<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -222788.07263654<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -222788.08807566<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -222788.07629953<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -222788.10757386<br>
<br>
:DIS : ( 0.0516339 for atom 5 spin 1) 0.0115736<br>
:DIS : ( 0.2895640 for atom 1 spin 1) 0.0590266<br>
:DIS : ( 0.1109556 for atom 1 spin 1) 0.0266441<br>
:DIS : ( 0.4511020 for atom 2 spin 2) 0.0847330<br>
<br>
Here is the :log file (first column is the runtime, I removed the date<br>
for brevity):<br>
<br>
> (runsp) options: -p -ec .0001 -cc .0001 -fc 0.5 -i 1000 -it<br>
-noHinv -orb -min<br>
00:00:28 > (x) lapw0 -p<br>
00:00:00 > (x) orb -up -p<br>
00:00:00 > (x) orb -dn -p<br>
00:02:01 > (x) lapw1 -it -up -p -orb -noHinv -c<br>
00:01:59 > (x) lapw1 -it -dn -p -orb -noHinv -c<br>
00:00:44 > (x) lapw2 -up -p -c -orb<br>
00:00:45 > (x) sumpara -up -d<br>
00:00:38 > (x) lapw2 -dn -p -c -orb<br>
00:00:44 > (x) sumpara -dn -d<br>
00:00:41 > (x) lapwdm -up -p -c<br>
00:00:00 > (x) sumpara -up -d<br>
00:00:42 > (x) lapwdm -dn -p -c<br>
00:00:01 > (x) sumpara -dn -d<br>
00:00:01 > (x) lcore -up<br>
00:00:02 > (x) lcore -dn<br>
00:00:11 > (x) mixer -orb<br>
00:00:28 > (x) lapw0 -p<br>
00:00:00 > (x) orb -up -p<br>
00:00:25 > (x) orb -dn -p<br>
00:01:06 > (x) lapw1 -it -up -p -orb -noHinv -c<br>
00:01:07 > (x) lapw1 -it -dn -p -orb -noHinv -c<br>
00:00:44 > (x) lapw2 -up -p -c -orb<br>
00:00:45 > (x) sumpara -up -d<br>
00:00:45 > (x) lapw2 -dn -p -c -orb<br>
00:00:45 > (x) sumpara -dn -d<br>
00:00:43 > (x) lapwdm -up -p -c<br>
00:00:00 > (x) sumpara -up -d<br>
00:00:41 > (x) lapwdm -dn -p -c<br>
00:00:00 > (x) sumpara -dn -d<br>
00:00:01 > (x) lcore -up<br>
00:00:03 > (x) lcore -dn<br>
00:00:12 > (x) mixer -orb<br>
00:00:28 > (x) lapw0 -p<br>
00:00:00 > (x) orb -up -p<br>
00:00:28 > (x) orb -dn -p<br>
00:01:08 > (x) lapw1 -it -up -p -orb -noHinv -c<br>
00:01:59 > (x) lapw1 -up -p -orb -c<br>
00:02:01 > (x) lapw1 -dn -p -orb -c<br>
00:00:39 > (x) lapw2 -up -p -c -orb<br>
00:00:44 > (x) sumpara -up -d<br>
00:00:39 > (x) lapw2 -dn -p -c -orb<br>
00:00:44 > (x) sumpara -dn -d<br>
00:00:40 > (x) lapwdm -up -p -c<br>
00:00:01 > (x) sumpara -up -d<br>
00:00:40 > (x) lapwdm -dn -p -c<br>
00:00:01 > (x) sumpara -dn -d<br>
00:00:01 > (x) lcore -up<br>
00:00:02 > (x) lcore -dn<br>
00:00:14 > (x) mixer -orb<br>
00:00:27 > (x) lapw0 -p<br>
00:00:00 > (x) orb -up -p<br>
00:00:23 > (x) orb -dn -p<br>
00:01:07 > (x) lapw1 -it -up -p -orb -noHinv -c<br>
00:02:01 > (x) lapw1 -up -p -orb -c<br>
00:02:01 > (x) lapw1 -dn -p -orb -c<br>
00:00:35 > (x) lapw2 -up -p -c -orb<br>
00:00:45 > (x) sumpara -up -d<br>
00:00:33 > (x) lapw2 -dn -p -c -orb<br>
00:00:45 > (x) sumpara -dn -d<br>
00:00:40 > (x) lapwdm -up -p -c<br>
00:00:01 > (x) sumpara -up -d<br>
00:00:40 > (x) lapwdm -dn -p -c<br>
00:00:01 > (x) sumpara -dn -d<br>
00:00:01 > (x) lcore -up<br>
00:00:02 > (x) lcore -dn<br>
> (x) mixer -orb<br>
<br>
--<br>
Elias Assmann<br>
Institute of Theoretical and Computational Physics<br>
TU Graz ⟨<a href="https://itp.tugraz.at/" rel="noreferrer" target="_blank">https://itp.tugraz.at/</a>⟩<br>
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</blockquote></div>