[Wien] error in spin-orbit coupling

[Madhav Ghimire]

Dear Wien users,
   I have one system with eight atoms. For this, I intend to run spin-orbit
coupling to the total atoms present in it. When I chose the default values
in *case.inso* for selecting all atoms then it gives the data as appended
below
WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
 14                       number of atoms with RLO
1 -1.80 0.002 CONT             atom-number, E-param for RLO
2 -1.80 0.002 CONT             atom-number, E-param for RLO
3 -1.80 0.002 CONT             atom-number, E-param for RLO
4 -3.45 0.001 STOP             atom-number, E-param for RLO
5 -3.45 0.001 STOP             atom-number, E-param for RLO
6 0.30 0.000 CONT             atom-number, E-param for RLO
6 0.30 0.000 CONT             atom-number, E-param for RLO
6 0.30 0.000 CONT             atom-number, E-param for RLO
0  7 8                     number of atoms without SO, atomnumbers
*Now instead of total atom=8, it shows 14 with RLO and rather than having 7
and 8 atoms **in 12 and 13th row** it shows 6 atoms.
Similarly, for the 2nd and 3rd column of 14th row, 7 and 8 is shown which
in my opinion should be zero because all the atoms are selected with SO.
After this, (i mean with and without editing to the above mentioned terms
in case.inso),when I use this case.inso and run it gives me an error as
shown below.*

>   stop error

error: command   /misc/home/ghimire/WIEN2k_11/lapw2c lapw2.def   failed
0.194u 0.059s 0:00.98 24.4%	0+0k 17280+0io 23pf+0w
>   lapw2 -c -so   	(12:56:29) Abort
2813.817u 38.733s 41:43.64 113.9%	0+0k 3377456+0io 41pf+0w
>   lapwso 	(12:14:45)    gamma not equal 90
>   lapw1    	(11:42:49) 3144.324u 44.979s 31:53.92 166.6%	0+0k 29544+0io 96pf+0w
20.171u 0.217s 0:21.03 96.9%	0+0k 28032+0io 110pf+0w
>   lapw0 	(11:42:28)  gamma not equal 90

    cycle 1 	(Mon Mar 12 11:42:28 JST 2012) 	(40/99 to go)

    start 	(Mon Mar 12 11:42:28 JST 2012) with lapw0 (40/99 to go)


*Could anyone help me to sort out this error caused in scf cycle. Is there
any way to edit the atom numbers in RLO.
PLease also note that I did this for both non-spin polarized and
spin-polarized case. I observe the similar type of errors.
*
Thank you in advance.
Best wishes

-- 
M. P. Ghimire
NIMS
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