[Wien] Problem with LAPWSO + ORB(nmod=3)
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Mar 8 17:20:34 CET 2010
I could verify the problem.
It is in SRC_orb/main.f
Find the line:
thetaloc=ACOS(xloc(3))
and put just BEFORE this line:
if(xloc(3).gt.1.d0) xloc(3)=1.d0
and recompile.
Reason: numerical rounding problems. After rotations from (111) direction into local (001),
the vector was (0,0,1.000000005) and the ACOS(1.000000005) of a number gt. 1. leads to NANs ....
pieper schrieb:
> Using WIEN2k_09.1 (Release 5/2/2009) on a dual-core PC with SuSE Linux11.2 I apparently do something wrong when I try to calculate the effect ofan external field on a system with SO interaction: the SCF crashes inlapwso.
> I switched back to the fccni example file to localize the problem and didthe following step by step, using w2web and its defaults in sessions set tospin-polarized and k-parallel:
> 1) dir /fccniso created, fccni.struct copied there and renamed tofccniso.struct 2) StructGen, adapt RMT's to touching spheres struct saved3) initialize calc using defaults all the way, 3000 k-pointsspin-polarized4) scf-cycle, spin-polarized, k-parallel: ok after 8 cycles, save_lapw5) initso setting .inso toWFFIL 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_lapw8) scf-cycle, spin-pol, k-parallel, so, orb: w2web conveniently presents.inorb for changes9) .inorb set to : 3 1 0 nmod, natorb, iprPRATT 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 iscalculated 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 thatthe 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/fccnisoon 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 CET2010-------- .machine0 : processorsrunning lapw0 in single mode2.272u 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. Mär14:39:10 CET 2010-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:10 CET 2010running 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=1.791.884u 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. Mär14:39:15 CET 2010-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:15 CET 2010running 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=1.891.872u 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=0.370.332u 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=1.511.604u 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 lap
w2para: localhost user=1.468 wallclock=1.491.608u 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=0.150.180u 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 CET2010-------- .machine0 : processorsrunning lapw0 in single mode2.272u 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. Mär14:39:34 CET 2010-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:34 CET 2010running 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=1.831.876u 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. Mär14:39:38 CET 2010-> starting parallel LAPW1 jobs at Fr 5. Mär 14:39:38 CET 2010running LAPW1 in parallel mo
de (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=1.971.880u 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+0werror: 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, caseand 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 changes6') .inorb changed to: 3 1 0 nmod, natorb, iprPRATT 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 changes8') .indm set to:-9. Emin cutoff energy 1 number of atoms for which density matrix iscalculated 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 toWFFIL 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 withdayfile:
> Calculating fccniB in /home/pieper/WIEN2k/Fccni/fccniBon 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 CET2010-------- .machine0 : processorsrunning lapw0 in single mode2.272u 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. Mär13:52:08 CET 2010-> starting parallel LAPW1 jobs at Fr 5. Mär 13:52:08 CET 2010running 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=1.861.896u 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. Mär13:52:12 CET 2010-> starting parallel LAPW1 jobs at Fr 5. Mär 13:52:12 CET 2010running 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=1.91.864u 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+0werror: 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 springand not finding the answer in the mailing list)?
> Martin_______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
More information about the Wien
mailing list