[Wien] help

[=?iso-2022-jp?B?GyRCMiZaXxsoQg==?=]

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

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20051002/c5cda8c7/attachment-0001.html