[Wien] ORB -OP error in 111 direction

[Claudio Lee]

Dear all,
With Orbital Polarization calculation, I get the error
when my calculation with direction M is chosen 1 1 1
in 
*inorb file, as I show below:
*inorb file
2  1  0               nmod, natorb, ipr
PRATT, 1.0            mixmod, amix
1 1 2                 iatom nlorb, lorb
0                     nmodop
1                     Ncalc
1. 1. 1.              directionile

running runsp_lapw -so -orb, the error in *dayfile
looks like
    start       (Thu Aug 14 20:10:47 BST 2003) with l
>   lapw0       (20:10:47) 4.0u 0.0s 0:04 82% 0+0k
>   lapw1  -c -up       (20:10:52) 8.0u 0.0s 0:09 88%
>   lapw1  -c -dn       (20:11:02) 8.0u 0.0s 0:09 88%
0
>   lapwso -up -c -orb  (20:11:11) 2.0u 0.0s 0:02 70%
>   lapw2 -c -up -so    (20:11:14) 10.0u 0.0s 0:11 87%
>   lapw2 -c -dn -so    (20:11:25) 11.0u 0.0s 0:11 92%

>   lapwdm -up  -so -c  (20:11:37) 0.0u 0.0s 0:00 0% 0
>   lcore -up   (20:11:38) 0.0u 0.0s 0:00 0% 0+0k
0+0io 
>   lcore -dn   (20:11:38) 0.0u 0.0s 0:00 0% 0+0k
0+0io 
>   mixer       (20:11:39) 0.0u 0.0s 0:00 0% 0+0k
0+0io 
:ENERGY convergence:  0 0 .0127006000000000
:CHARGE convergence:  0 0.0000001 .02620540
99/19 to go

>   lapw0       (20:11:39) 4.0u 0.0s 0:04 82% 0+0k 
>   orb -up     (20:11:44) Arithmetic Exception (core
dumped)

>   stop error

There is NO problem in 0 0 1 direction calculation.

If anyone knows this problem please help me.

Thank you in advance.

Claudio.

 

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