[Wien] help

[Peter Blaha]

Goto   www.wien2k.at   and   search the mailinglist for previous mails on
"segmentation fault"

> Hi everyone
> 
>   Recently I am calculating the total energy of single 
> 
>  Nitrogen atom. I follow the FAQ instruction in mailinglist:
> 
> nfcc
> 
> F   LATTICE,NONEQUIV.ATOMS:  1
> 
> MODE OF CALC=RELA unit=bohr
> 
>  20.000000 20.000000 20.000000 90.000000 90.000000 90.000000
> 
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
> 
>           MULT= 2          ISPLIT= 8
> 
> ATOM   1:X= 0.10505000 Y=0.10505000 Z=0.10505000
> 
> N          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  7.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
>    0      NUMBER OF SYMMETRY OPERATIONS
> 
>  
> 
>  And 1k points, RK=8, lmax=12, using a broadening 
> 
> method(GAUSS, 0.002),
> 
>  
> 
>  Runsp_lapw -ec 0.00001, others are defaults. But scf cannot continue. 
> 
>  The error information is following:
> 
>  
> 
>  In lapw0.error
> 
>  
> 
>  Error in lapw0>  
> 
>  
> 
>  In dayfile
> 
>  
> 
>      start       (Wed Sep 28 11:07:23 JST 2005) with lapw0 (20/20 to go)
> 
>  
> 
>    lapw0       (11:07:23) Segmentation fault (core dumped)
> 
>  1.458u 0.027s 0:01.48 99.3%     0+0k 0+0io 136pf+0w
> 
>  
> 
> Could you please give me some advice? Thank you very much
> 
>  
> 
> 


                                      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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