[Wien] [SPAM?] SCF stop at the first lapw1.What is the solution?

[panzhijun2002 at sjtu.edu.cn]

Hi,Professor Blaha and users of WIEN2K:
   Happy holiday!
   I constructed a 3*3*3 supercell for CoSi.There are total 54 atoms,27 Co atoms and 27 Si atoms respectively,in the supercell.The purpose of my calculation is what effect the doping of Al have on the bandstructure of CoSi.Therefore,the last Si atom is substituted by Al atom.After "x nn" and "x sgroup",I got a supercell of 76 atoms.Every step was ok during the second initialization consequently.However,the SCF stopped at lapw1 of the first cycle.The error information is as follows:

Calculating CoSi-A in /home/lapw/Pan/CoSi-A
on lanting-linux

    start (Thu Dec 25 00:16:14 CST 2003) with lapw0 (20/20 to go)
>   lapw0 (00:16:14) 2002.576u 1.599s 33:24.26 99.9% 0+0k 0+0io 197pf+0w
>   lapw1  -c   (00:49:38) 44.603u 6.113s 1:13.62 68.8% 0+0k 0+0io 339pf+0w

>   stop error

Furthermore,"Error in LAPW1" appeared in the lapw1.error of error files.This problem may be discussed before.I have also read those threads in the website of WIEN2K.I did not get related informative content.I have to post these to get help.Please help me to solve it.Thank you very much.

By the way,whether the change from the supercell of 54 atoms to the supercell of 76 atoms will affect the doping concentration?