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<DIV><FONT face=Arial size=2>Dear WIEN Users,</FONT></DIV>
<DIV><FONT face=Arial size=2>When I run SCF got the error (<FONT
face="Times New Roman" size=3>error: command /root/WIEN2K06/lapw2
lapw2.def failed<BR>stop error) </FONT>after 6 cycles, any help is
appreciated.</FONT></DIV>
<DIV><FONT face=Arial size=2>Deatls of the day file:</FONT></DIV>
<DIV> start (Fri Sep 22 14:30:27 CDT 2006) with lapw0 (40/20
to go)<BR><BR> cycle 1 (Fri Sep 22 14:30:27 CDT 2006) (40/20
to go)<BR><BR>> lapw0 (14:30:27) 110.178u 1.256s 2:04.67 89.3%
0+0k 0+0io 789pf+0w<BR>> lapw1 (14:32:32) 16018.553u
54.283s 4:32:13.26 98.4% 0+0k 0+0io 37pf+0w<BR>> lapw2 (19:04:46)
1675.120u 23.117s 30:11.97 93.7% 0+0k 0+0io 31pf+0w<BR>> lcore
(19:34:59) 0.160u 0.060s 0:00.46 47.8% 0+0k 0+0io 13pf+0w<BR>>
mixer (19:35:00) 5.868u 0.192s 0:06.56 92.2% 0+0k 0+0io 7pf+0w<BR>:ENERGY
convergence: 0 0.0001 0<BR>:CHARGE convergence: 0 0.0000 0<BR>ec cc
and fc_conv 0 1 1<BR><BR> cycle 2 (Fri Sep 22 19:35:07 CDT
2006) (39/19 to go)<BR><BR>> lapw0 (19:35:07) 109.022u 0.904s
1:51.42 98.6% 0+0k 0+0io 12pf+0w<BR>> lapw1
(19:36:58) 15849.354u 53.255s 4:28:51.47 98.5% 0+0k 0+0io
33pf+0w<BR>> lapw2 (00:05:50) 1667.380u 22.261s 30:04.16 93.6%
0+0k 0+0io 31pf+0w<BR>> lcore (00:35:55) 0.152u 0.060s 0:00.48
43.7% 0+0k 0+0io 13pf+0w<BR>> mixer (00:35:56) 5.932u 0.180s
0:06.73 90.7% 0+0k 0+0io 7pf+0w<BR>:ENERGY convergence: 0 0.0001
0<BR>:CHARGE convergence: 0 0.0000 0<BR>ec cc and fc_conv 0 1
1<BR><BR> cycle 3 (Sat Sep 23 00:36:04 CDT 2006) (38/18 to
go)<BR><BR>> lapw0 (00:36:04) 112.415u 0.860s 1:54.75 98.7% 0+0k
0+0io 12pf+0w<BR>> lapw1 (00:37:58) 16005.808u
53.751s 4:34:08.74 97.6% 0+0k 0+0io 33pf+0w<BR>> lapw2 (05:12:08)
1735.652u 22.249s 32:20.33 90.5% 0+0k 0+0io 30pf+0w<BR>> lcore
(05:44:29) 0.144u 0.068s 0:00.66 30.3% 0+0k 0+0io 12pf+0w<BR>>
mixer (05:44:30) 5.888u 0.188s 0:06.41 94.5% 0+0k 0+0io 7pf+0w<BR>:ENERGY
convergence: 0 0.0001 .1346540000000000<BR>:CHARGE convergence: 0
0.0000 .0523326<BR>ec cc and fc_conv 0 1 1<BR><BR> cycle 4
(Sat Sep 23 05:44:37 CDT 2006) (37/17 to go)<BR><BR>> lapw0
(05:44:37) 109.542u 0.888s 1:52.44 98.2% 0+0k 0+0io 12pf+0w<BR>>
lapw1 (05:46:30) 16299.798u 53.915s 4:36:40.40 98.5% 0+0k 0+0io
33pf+0w<BR>> lapw2 (10:23:11) 1668.192u 22.305s 30:05.81 93.6%
0+0k 0+0io 31pf+0w<BR>> lcore (10:53:17) 0.148u 0.076s 0:00.48
43.7% 0+0k 0+0io 13pf+0w<BR>> mixer (10:53:18) 5.828u 0.228s
0:06.32 95.5% 0+0k 0+0io 7pf+0w<BR>:ENERGY convergence: 0 0.0001
.0634645000000000<BR>:CHARGE convergence: 0 0.0000 .0332970<BR>ec cc and
fc_conv 0 1 1<BR><BR> cycle 5 (Sat Sep 23 10:53:25 CDT 2006)
(36/16 to go)<BR><BR>> lapw0 (10:53:25) 108.902u 0.856s 1:51.71
98.2% 0+0k 0+0io 12pf+0w<BR>> lapw1 (10:55:17)
15901.753u 53.415s 4:29:48.43 98.5% 0+0k 0+0io 33pf+0w<BR>> lapw2
(15:25:06) 1679.432u 22.881s 30:16.60 93.7% 0+0k 0+0io
31pf+0w<BR>> lcore (15:55:23) 0.144u 0.076s 0:00.50 42.0% 0+0k
0+0io 13pf+0w<BR>> mixer (15:55:24) 5.880u 0.176s 0:06.38 94.8%
0+0k 0+0io 7pf+0w<BR>:ENERGY convergence: 0 0.0001
.0055770000000000<BR>:CHARGE convergence: 0 0.0000 .0084988<BR>ec cc and
fc_conv 0 1 1<BR><BR> cycle 6 (Sat Sep 23 15:55:31 CDT 2006)
(35/15 to go)<BR><BR>> lapw0 (15:55:31) 119.035u 0.792s 2:01.89
98.3% 0+0k 0+0io 12pf+0w<BR>> lapw1 (15:57:33)
15912.818u 53.547s 4:30:04.37 98.5% 0+0k 0+0io 33pf+0w<BR>> lapw2
(20:27:38) 137.144u 3.848s 7:09.09 32.8% 0+0k 0+0io 29pf+0w<BR>error:
command /root/WIEN2K06/lapw2 lapw2.def
failed<BR><BR>> stop error</DIV>
<DIV>OPTIONS Details</DIV>
<DIV>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3
-xW<BR>current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML<BR>current:LDFLAGS:-L/opt/intel/fc/9.1.036/lib -i-static -lguide
-lguide_stats<BR>-lsvml
-lpthread<BR>current:DPARALLEL:'-DParallel'<BR>current:R_LIBS:-L/opt/intel/mkl/8.1.1/lib/32
-lmkl_lapack -lmkl_ia32<BR>current:RP_LIBS:-L /usr/local/SCALAPACK -L
/usr/local/BLACS/LIB -lpblas -lredist<BR>-ltools -lscalapack -lfblacs -lblacs
-lmpi<BR>Calculating Clat1 in /home/venkat/Clat1<BR>on heusler.physics.tamu.edu
with PID 6695</DIV>
<DIV>System Details:</DIV>
<DIV>Intel(R) P4 1.5 Ghz,512 MB Ram, Fedora V5</DIV>
<DIV>Compiler/Libraries</DIV>
<DIV>ifort 9.1 , mkl 8.1 , gcc</DIV>
<DIV>Thank you</DIV>
<DIV>Venkat Goruganti</DIV>
<DIV> </DIV></BODY></HTML>