[Wien] SCF/LAPW2 error

Tue Sep 26 17:46:48 CEST 2006

There could be many reasons, and it seems they are not connected with 
WIEN2k.

My guess would be:
Did you use a queuing system ? Run into time limit ?

Otherwise, check lapw2.error; case.output2
Sometimes FERMI integration fails and you should switch the methods 
(TETRA, TEMP)...

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