[Wien] errors in lapwso

Tue May 4 14:46:18 CEST 2010

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
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