[Wien] runsp -it: lapw1 called thrice?

[Elias Assmann]

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/⟩