[Wien] Problem with LAPWSO + ORB(nmod=3)
pieper
pieper at ifp.tuwien.ac.at
Fri Mar 5 15:04:19 CET 2010
Using WIEN2k_09.1 (Release 5/2/2009) on a dual-core PC with SuSE Linux
11.2 I apparently do something wrong when I try to calculate the effect of
an external field on a system with SO interaction: the SCF crashes in
lapwso.
I switched back to the fccni example file to localize the problem and did
the following step by step, using w2web and its defaults in sessions set to
spin-polarized and k-parallel:
1) dir /fccniso created, fccni.struct copied there and renamed to
fccniso.struct
2) StructGen, adapt RMT's to touching spheres struct saved
3) initialize calc using defaults all the way, 3000 k-points
spin-polarized
4) scf-cycle, spin-polarized, k-parallel: ok after 8 cycles, save_lapw
5) initso setting .inso to
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
1. 1. 1. direction of magnetization (lattice vectors)
0 number of atoms for which RLO is added
0 0 0 0 0 number of atoms for which SO is switch off;
atoms
.in1 and kgen using the defaults.
7) scf-cycle, spin-pol, k-parallel, so: ok after 6 cycles, save_lapw
8) scf-cycle, spin-pol, k-parallel, so, orb: w2web conveniently presents
.inorb for changes
9) .inorb set to :
3 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
10. Bext in T
1. 1. 1. field direction
10) .indm and .indmc set to:
-9. Emin cutoff energy
1 number of atoms for which density matrix is
calculated
1 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
(here I did not rely on w2web presenting the template since it seems that
the script misses it in complex cases)
11) scf-cycle, spin-pol, k-parallel, so, dm, orb: crash in lapwso with
.dayfile:
Calculating fccniso in /home/pieper/WIEN2k/Fccni/fccniso
on tschucktschuck with PID 19259
start (Fr 5. Mär 14:39:08 CET 2010) with lapw0 (40/99 to go)
cycle 1 (Fr 5. Mär 14:39:08 CET 2010) (40/99 to go)
> lapw0 -p (14:39:08) starting parallel lapw0 at Fr 5. Mär 14:39:08 CET
2010
-------- .machine0 : processors
running lapw0 in single mode
2.272u 0.024s 0:02.29 100.0% 0+0k 0+472io 0pf+0w
> lapw1 -up -p (14:39:10) starting parallel lapw1 at Fr 5. Mär
14:39:10 CET 2010
-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:10 CET 2010
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
localhost(140) 0.920u 0.004s 0:00.92 100.0% 0+0k 0+2232io 0pf+0w
localhost(140) 0.912u 0.012s 0:00.87 105.7% 0+0k 0+2208io 0pf+0w
Summary of lapw1para:
localhost k=280 user=1.832 wallclock=1.79
1.884u 0.092s 0:04.20 46.9% 0+0k 0+4864io 0pf+0w
> lapw1 -dn -p (14:39:15) starting parallel lapw1 at Fr 5. Mär
14:39:15 CET 2010
-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:15 CET 2010
running LAPW1 in parallel mode (using .machines.help)
2 number_of_parallel_jobs
localhost(140) 0.908u 0.020s 0:00.89 103.3% 0+0k 0+2232io 0pf+0w
localhost(140) 0.916u 0.012s 0:01.00 92.0% 0+0k 0+2208io 0pf+0w
Summary of lapw1para:
localhost k=280 user=1.824 wallclock=1.89
1.872u 0.092s 0:04.32 45.3% 0+0k 0+4848io 0pf+0w
> lapwso -up -orb -p (14:39:19) running LAPWSO in parallel mode
localhost 0.148u 0.032s 0:00.18 94.4% 0+0k 0+9640io 0pf+0w
localhost 0.148u 0.044s 0:00.19 94.7% 0+0k 0+10208io 0pf+0w
Summary of lapwsopara:
localhost user=0.296 wallclock=0.37
0.332u 0.140s 0:02.08 22.5% 0+0k 0+20672io 0pf+0w
> lapw2 -c -up -so -p (14:39:21) running LAPW2 in parallel mode
localhost 0.760u 0.016s 0:00.77 100.0% 0+0k 0+344io 0pf+0w
localhost 0.704u 0.044s 0:00.74 100.0% 0+0k 0+352io 0pf+0w
Summary of lapw2para:
localhost user=1.464 wallclock=1.51
1.604u 0.128s 0:03.61 47.6% 0+0k 0+1904io 0pf+0w
> lapw2 -c -dn -so -p (14:39:25) running LAPW2 in parallel mode
localhost 0.748u 0.028s 0:00.77 98.7% 0+0k 0+344io 0pf+0w
localhost 0.720u 0.036s 0:00.72 104.1% 0+0k 0+352io 0pf+0w
Summary of lapw2para:
localhost user=1.468 wallclock=1.49
1.608u 0.128s 0:03.19 53.9% 0+0k 0+1904io 0pf+0w
> lapwdm -up -p -so -c (14:39:28) running LAPWDM in parallel mode
localhost 0.064u 0.024s 0:00.08 100.0% 0+0k 0+80io 0pf+0w
localhost 0.072u 0.012s 0:00.07 114.2% 0+0k 0+80io 0pf+0w
Summary of lapwdmpara:
localhost user=0.136 wallclock=0.15
0.180u 0.088s 0:03.09 8.4% 0+0k 0+568io 0pf+0w
> lcore -up (14:39:31) 0.012u 0.004s 0:00.01 100.0% 0+0k 0+464io 0pf+0w
> lcore -dn (14:39:31) 0.016u 0.000s 0:00.01 100.0% 0+0k 0+464io 0pf+0w
> mixer (14:39:31) 0.028u 0.000s 0:00.02 100.0% 0+0k 0+600io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.0000 0
cycle 2 (Fr 5. Mär 14:39:31 CET 2010) (39/98 to go)
> lapw0 -p (14:39:31) starting parallel lapw0 at Fr 5. Mär 14:39:31 CET
2010
-------- .machine0 : processors
running lapw0 in single mode
2.272u 0.020s 0:02.30 99.5% 0+0k 0+456io 0pf+0w
> orb -up -p (14:39:34) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> orb -dn -p (14:39:34) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> lapw1 -up -p (14:39:34) starting parallel lapw1 at Fr 5. Mär
14:39:34 CET 2010
-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:34 CET 2010
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
localhost(140) 0.900u 0.016s 0:00.91 100.0% 0+0k 0+2232io 0pf+0w
localhost(140) 0.912u 0.008s 0:00.92 98.9% 0+0k 0+2208io 0pf+0w
Summary of lapw1para:
localhost k=280 user=1.812 wallclock=1.83
1.876u 0.088s 0:04.10 47.5% 0+0k 0+4864io 0pf+0w
> lapw1 -dn -p (14:39:38) starting parallel lapw1 at Fr 5. Mär
14:39:38 CET 2010
-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:38 CET 2010
running LAPW1 in parallel mode (using .machines.help)
2 number_of_parallel_jobs
localhost(140) 0.924u 0.008s 0:01.05 87.6% 0+0k 0+2232io 0pf+0w
localhost(140) 0.904u 0.028s 0:00.92 100.0% 0+0k 0+2208io 0pf+0w
Summary of lapw1para:
localhost k=280 user=1.828 wallclock=1.97
1.880u 0.100s 0:04.14 47.8% 0+0k 0+4864io 0pf+0w
> lapwso -up -orb -p (14:39:42) running LAPWSO in parallel mode
** LAPWSO crashed!
0.048u 0.048s 0:02.06 3.8% 0+0k 0+384io 0pf+0w
error: command /opt/Wien2k_09/lapwsopara -up lapwso.def failed
> stop error
------------------
I checked if I did something wrong in .inorb by creating a new dir, case
and session, doing the same initialization up to step 5). There I did
5') scf-cycle, spin-pol, k-parallel, orb: w2web conveniently presents
.inorb for changes
6') .inorb changed to:
3 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
10. Bext in T
1. 1. 1. field direction
which is the same as above.
7') scf-cycle, spin-pol, k-parallel, orb: w2web conveniently presents
.indm (not .indmc, which is not necessary at that point) for changes
8') .indm set to:
-9. Emin cutoff energy
1 number of atoms for which density matrix is
calculated
1 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
which is again the same as above (there .indmc = .indm)
10') scf-cycle, spin-pol, k-parallel, dm, orb: ok after 6 cycles,
save_lapw
This seems to indicate, that .inorb and .indm(c) should be ok ...?
11') initso setting .inso to
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
1. 1. 1. direction of magnetization (lattice vectors)
0 number of atoms for which RLO is added
0 0 0 0 0 number of atoms for which SO is switch off;
atoms
that was ok above ...
12') scf-cycle, spin-pol, k-parallel, so, dm, orb: crashed in lapwso with
dayfile:
Calculating fccniB in /home/pieper/WIEN2k/Fccni/fccniB
on tschucktschuck with PID 1615
start (Fr 5. Mär 13:52:06 CET 2010) with lapw0 (40/99 to go)
cycle 1 (Fr 5. Mär 13:52:06 CET 2010) (40/99 to go)
> lapw0 -p (13:52:06) starting parallel lapw0 at Fr 5. Mär 13:52:06 CET
2010
-------- .machine0 : processors
running lapw0 in single mode
2.272u 0.036s 0:02.31 99.5% 0+0k 0+472io 0pf+0w
> orb -up -p (13:52:08) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> orb -dn -p (13:52:08) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> lapw1 -up -p (13:52:08) starting parallel lapw1 at Fr 5. Mär
13:52:08 CET 2010
-> starting parallel LAPW1 jobs at Fr 5. Mär 13:52:08 CET 2010
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
localhost(140) 0.912u 0.008s 0:00.91 100.0% 0+0k 0+2224io 0pf+0w
localhost(140) 0.912u 0.012s 0:00.95 96.8% 0+0k 0+2192io 0pf+0w
Summary of lapw1para:
localhost k=280 user=1.824 wallclock=1.86
1.896u 0.092s 0:04.13 47.9% 0+0k 0+4840io 0pf+0w
> lapw1 -dn -p (13:52:12) starting parallel lapw1 at Fr 5. Mär
13:52:12 CET 2010
-> starting parallel LAPW1 jobs at Fr 5. Mär 13:52:12 CET 2010
running LAPW1 in parallel mode (using .machines.help)
2 number_of_parallel_jobs
localhost(140) 0.924u 0.020s 0:01.03 91.2% 0+0k 0+2224io 0pf+0w
localhost(140) 0.904u 0.024s 0:00.87 105.7% 0+0k 0+2192io 0pf+0w
Summary of lapw1para:
localhost k=280 user=1.828 wallclock=1.9
1.864u 0.100s 0:04.29 45.6% 0+0k 0+4832io 0pf+0w
> lapwso -up -orb -p (13:52:16) running LAPWSO in parallel mode
** LAPWSO crashed!
0.040u 0.044s 0:02.06 3.8% 0+0k 0+376io 0pf+0w
error: command /opt/Wien2k_09/lapwsopara -up lapwso.def failed
> stop error
lapwso.error contains two lines:
** Error in Parallel LAPWSO
** Error in Parallel LAPWSO
So what am I doing wrong (besides using a Wien2k version from last spring
and not finding the answer in the mailing list)?
Martin
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