<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:12pt"><div>Dear wien 2k users and prof. Blaha<br></div><div><br></div>i am
using wien2k 11 version and on my system i already calculated Fe2O3-104
surface calculation with 50 atoms in unit cell and i calculated it
successfully. Now,i am calculating Fe2O3-104 surface calculation with 40
atoms in a unit cell.Scf cycle completed successfully. after this, i
applied LDA+U, calculation stopped at 4th cycle and give error.<br><br>the dayfile shows this message <br><br><br><pre><span style="color: rgb(0, 0, 191);">cycle 3 (Tue Jul 3 15:24:58 KST 2012) (998/97 to go)
> lapw0 -p (15:24:58) starting parallel lapw0 at Tue Jul 3 15:24:58 KST 2012
-------- .machine0 : processors
running lapw0 in single mode
71.940u 0.748s 1:13.53 98.8% 0+0k 0+0io 0pf+0w
> orb -up -p (15:26:12) 0.016u 0.000s 0:00.12 8.3% 0+0k 0+0io 0pf+0w
> orb -dn -p (15:26:12) 0.008u 0.008s 0:00.13 0.0% 0+0k 0+0io 0pf+0w
> lapw1 -c -up -p -orb (15:26:12) starting parallel lapw1 at Tue Jul 3 15:26:12 KST 2012
-> starting parallel LAPW1 jobs at Tue Jul 3 15:26:13 KST 2012
running LAPW1 in parallel mode (using .machines)
6 number_of_parallel_jobs
localhost(1) 952.927u 1.732s 15:55.13 99.9% 0+0k 0+0io 0pf+0w
localhost(1) 945.699u 1.464s 15:47.64 99.9% 0+0k 0+0io 0pf+0w
localhost(1) 942.978u 1.712s 15:44.91 99.9% 0+0k 0+0io 0pf+0w
localhost(1) 930.830u 1.656s 15:32.79 99.9% 0+0k 0+0io 0pf+0w
Summary of lapw1para:
localhost k=4 user=3772.43 wallclock=3780.47
3772.511u 6.780s 15:56.99 394.9% 0+0k 0+0io 0pf+0w
> lapw1 -c -dn -p -orb (15:42:09) starting parallel lapw1 at Tue Jul 3 15:42:10 KST 2012
-> starting parallel LAPW1 jobs at Tue Jul 3 15:42:10 KST 2012
running LAPW1 in parallel mode (using .machines.help)
6 number_of_parallel_jobs
localhost(1) 958.139u 1.852s 16:00.58 99.9% 0+0k 0+0io 0pf+0w
localhost(1) 947.575u 1.460s 15:49.46 99.9% 0+0k 0+0io 0pf+0w
localhost(1) 949.607u 1.660s 15:51.72 99.9% 0+0k 0+0io 0pf+0w
localhost(1) 928.970u 1.564s 15:30.82 99.9% 0+0k 0+0io 0pf+0w
Summary of lapw1para:
localhost k=4 user=3784.29 wallclock=3792.58
3784.356u 6.748s 16:02.37 393.9% 0+0k 0+0io 0pf+0w
> lapw2 -c -up -p (15:58:12) running LAPW2 in parallel mode
localhost 14.748u 0.500s 0:15.72 96.9% 0+0k 0+0io 0pf+0w
localhost 14.716u 0.508s 0:15.78 96.3% 0+0k 0+0io 0pf+0w
localhost 14.840u 0.484s 0:15.83 96.7% 0+0k 0+0io 0pf+0w
localhost 14.780u 0.520s 0:15.93 96.0% 0+0k 0+0io 0pf+0w
Summary of lapw2para:
localhost user=59.084 wallclock=63.26
61.331u 2.560s 0:26.19 243.9% 0+0k 0+0io 0pf+0w
> lapw2 -c -dn -p (15:58:38) running LAPW2 in parallel mode
localhost 14.580u 0.544s 0:15.61 96.8% 0+0k 0+0io 0pf+0w
localhost 14.584u 0.504s 0:15.66 96.2% 0+0k 0+0io 0pf+0w
localhost 14.620u 0.500s 0:15.67 96.4% 0+0k 0+0io 0pf+0w
localhost 14.684u 0.504s 0:15.70 96.6% 0+0k 0+0io 0pf+0w</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">Summary of lapw2para:
localhost user=58.468 wallclock=62.64
60.647u 2.648s 0:25.90 244.3% 0+0k 0+0io 0pf+0w
> lapwdm -up -p -c (15:59:04) running LAPWDM in parallel mode</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">Summary of lapwdmpara:
localhost user=0 wallclock=16
5.980u 1.236s 0:08.55 84.3% 0+0k 0+0io 0pf+0w
> lapwdm -dn -p -c (15:59:13) running LAPWDM in parallel mode</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">localhost MKL ERROR: Parameter 4 was incorrect on entry to ZGEMM MKL ERROR: Parameter 4 was incorrect</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">Summary of lapwdmpara:
localhost user=0 wallclock=16
5.644u 1.368s 0:08.63 81.1% 0+0k 0+0io 0pf+0w
> lcore -up (15:59:22) 0.268u 0.028s 0:00.48 58.3% 0+0k 0+0io 0pf+0w
> lcore -dn (15:59:22) 0.272u 0.024s 0:00.48 60.4% 0+0k 0+0io 0pf+0w
> mixer (15:59:25) 3.892u 0.900s 0:06.36 75.3% 0+0k 0+0io 0pf+0w
:ENERGY convergence: 1 0.0001 .0000096100000000
:CHARGE convergence: 0 0.001 .0005853
cycle 4 (Tue Jul 3 15:59:32 KST 2012) (997/96 to go)
> lapw0 -p (15:59:32) starting parallel lapw0 at Tue Jul 3 15:59:32 KST 2012
-------- .machine0 : processors
running lapw0 in single mode
** lapw0 crashed!
143.360u 0.252s 2:23.74 99.9% 0+0k 0+0io 1pf+0w
error: command /home/hashumi/WIEN2k/lapw0para -up -c lapw0.def failed
> stop error</span><br><br>the stdout shows this message <br><br><span style="color: rgb(0, 0, 191);">in cycle 4 ETEST: .0000096100000000 CTEST: .0005853
EFG - Error
cat: No match.
> stop error</span><br><br><br><br>when i checked error file (lapw0.error) shows this message <br><br><span style="color: rgb(0, 0, 191);">** Error in Parallel lapw0</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">** lapw0 STOPPED at Tue Jul 3 16:01:56 KST 2012</span><br style="color: rgb(0, 0, 191);"><span style="color: rgb(0, 0, 191);">** check ERROR FILES!</span><br><br>Kindly help me to solve this problem. i will be very grateful to you.<br><br>Thanks and Regards<br>Arqum Hashmi<br><br></pre><br></div></body></html>