[Wien] errors in lapwso
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed May 5 10:31:00 CEST 2010
But this is NOT a complete case.inso file !
-------------
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
-------------
ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
Already this points to some wrong clmsum file (L=2 CLMs are all zero ??)
I'd expect the problem in initso (in the symmetso step).
Bin Shao schrieb:
> Dear Peter Blaha,
>
> I reran initso and checked the so input files, but the problem still
> could not be fixed.
>
> the .dayfile is
>
> Calculating FeAl31_unrelax in /home/bshao/wien2k/FeAl31_unrelax
>
> on node18a.emlab with PID 6575
>
> start (Tue May 4 04:31:27 CST 2010) with lapw0 (100/99 to go)
>
> cycle 1 (Tue May 4 04:31:27 CST 2010) (100/99 to go)
>
>> lapw0 -p (04:31:27) starting parallel lapw0 at Tue May 4 04:31:27 CST 2010
> -------- .machine0 : processors
> running lapw0 in single mode
> ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
> ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
> 19.322u 0.181s 0:20.57 94.7% 0+0k 0+0io 14pf+0w
>> lapw1 -it -up -p (04:31:47) starting parallel lapw1 at Tue May 4 04:31:48 CST 2010
> -> starting parallel LAPW1 jobs at Tue May 4 04:31:48 CST 2010
> running LAPW1 in parallel mode (using .machines)
> 8 number_of_parallel_jobs
> node18a.emlab(15) 100.880u 1.669s 1:45.26 97.42% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 101.421u 1.698s 1:45.25 97.97% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 98.810u 1.323s 1:41.33 98.81% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 98.889u 1.515s 1:41.9 98.53% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 97.759u 1.418s 1:40.27 98.90% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 99.774u 1.375s 1:42.20 98.97% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 98.787u 1.248s 1:41.18 98.87% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 99.821u 1.602s 1:42.12 99.32% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.632u 0.101s 7.15 94.14% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.713u 0.129s 6.97 98.16% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.801u 0.089s 7.17 95.97% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.879u 0.097s 7.17 97.25% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.643u 0.089s 6.97 96.46% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.152u 0.093s 6.45 96.72% 0+0k 0+0io 0pf+0w
> Summary of lapw1para:
> node18a.emlab k=126 user=835.961 wallclock=3911.01
> 0.415u 1.144s 2:07.30 1.2% 0+0k 0+0io 38pf+0w
>> lapw1 -it -dn -p (04:33:55) starting parallel lapw1 at Tue May 4 04:33:55 CST 2010
> -> starting parallel LAPW1 jobs at Tue May 4 04:33:56 CST 2010
> running LAPW1 in parallel mode (using .machines.help)
> 8 number_of_parallel_jobs
> node18a.emlab(15) 96.513u 1.141s 1:38.63 99.01% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 99.799u 1.242s 1:41.74 99.30% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 97.991u 1.216s 1:40.10 99.10% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 98.533u 1.510s 1:40.63 99.41% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 96.437u 1.695s 1:38.80 99.31% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 99.530u 1.717s 1:41.47 99.78% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 98.503u 1.782s 1:41.2 99.10% 0+0k 0+0io 0pf+0w
> node18a.emlab(15) 98.153u 1.828s 1:40.45 99.53% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 7.106u 0.124s 7.56 95.55% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.758u 0.129s 7.06 97.45% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.976u 0.109s 7.51 94.33% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.702u 0.131s 7 97.61% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.680u 0.097s 7.51 90.23% 0+0k 0+0io 0pf+0w
> node18a.emlab(1) 6.266u 0.105s 6.63 96.02% 0+0k 0+0io 0pf+0w
> Summary of lapw1para:
> node18a.emlab k=126 user=825.947 wallclock=3970.41
> 0.404u 1.180s 2:03.88 1.2% 0+0k 0+0io 0pf+0w
>> lapwso -up -p (04:35:59) running LAPWSO in parallel mode
> node18a.emlab 108.158u 0.936s 1:54.96 94.89% 0+0k 0+0io 0pf+0w
> node18a.emlab 112.508u 0.867s 1:58.23 95.89% 0+0k 0+0io 0pf+0w
> node18a.emlab 122.918u 0.829s 2:06.97 97.45% 0+0k 0+0io 0pf+0w
> node18a.emlab 124.751u 0.834s 2:10.69 96.09% 0+0k 0+0io 0pf+0w
> node18a.emlab 110.009u 0.924s 1:56.06 95.58% 0+0k 0+0io 0pf+0w
> node18a.emlab 124.003u 0.854s 2:07.04 98.28% 0+0k 0+0io 0pf+0w
> node18a.emlab 121.157u 0.779s 2:07.55 95.59% 0+0k 0+0io 0pf+0w
> node18a.emlab 127.672u 0.782s 2:09.99 98.82% 0+0k 0+0io 0pf+0w
> node18a.emlab 8.704u 0.100s 11.65 75.53% 0+0k 0+0io 0pf+0w
> node18a.emlab 6.887u 0.112s 7.39 94.70% 0+0k 0+0io 0pf+0w
> node18a.emlab 6.522u 0.153s 9.27 71.94% 0+0k 0+0io 0pf+0w
> node18a.emlab 6.385u 0.095s 9.64 67.18% 0+0k 0+0io 0pf+0w
> node18a.emlab 6.039u 0.101s 6.51 94.29% 0+0k 0+0io 0pf+0w
> node18a.emlab 6.118u 0.084s 6.59 94.06% 0+0k 0+0io 0pf+0w
> Summary of lapwsopara:
> node18a.emlab user=991.831 wallclock=4552.19
> 0.465u 1.245s 2:45.27 1.0% 0+0k 0+0io 0pf+0w
>> lapw2 -c -up -so -p (04:38:44) running LAPW2 in parallel mode
> ** LAPW2 crashed!
> 0.039u 0.078s 0:00.64 15.6% 0+0k 0+0io 18pf+0w
> error: command /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so uplapw2.def failed
>
>> stop error
>
> after finished lapw0, lapw1, and lapwso in circle 1. Besides I can
> finish a calculation without -so.
>
> I searched the maillist and found your reply to Problem with LAPWSO +
> ORB(nmod=3)
> *
>
>
> *
> *
>
>>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 ....
>
> *Did I need to add the line? Since my case.inso file is
>
> WFFIL
> 4 1 0 llmax,ipr,kpot
> -10.0000 1.50000 emin,emax (output energy window)
> 0. 0. 1. direction of magnetization (lattice vectors)
>
> And my wien2k version is wien2k_09.2 on a cluster with Centos 5.4. Any
> suggestions will be appreciated.
>
> Thank you in advance.
>
> Best,
>
> --
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>
>
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>
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--
P.Blaha
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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/
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