[Wien] mbj and SO conflict?

[bruce.tian]

Dear Prof. Blaha:

Sorry! I have to ask again!
Last time I attach a big file to the question and probably most parts of
the file are deleted.

I copy the end of the file *.output0_grr at following in which many values
are ****. I don't know where is the problem. Please check it. Thanks!




                        ------------------------------
                                 T O T A L   E N E R G Y
                              ------------------------------


   1. DENSITY-POTENTIAL INTEGRALS     (H)

         SPHERE=  1  Ni1

            L= 0   :    55.426488     SPHERE CHARGE
            L= 2   :    -0.000459     SPHERE CHARGE
            L= 4   :    -0.353018     SPHERE CHARGE
            L= 4   :    -1.015252     SPHERE CHARGE
            L= 6   :    -0.006943     SPHERE CHARGE
            L= 6   :    -0.004000     SPHERE CHARGE
            L= 6   :    -0.004799     SPHERE CHARGE
            TOTAL=      54.042018


         SPHERE=  2  Ni2

            L= 0   :    55.426487     SPHERE CHARGE
            L= 2   :    -0.000459     SPHERE CHARGE
            L= 4   :    -0.353018     SPHERE CHARGE
            L= 4   :    -1.015252     SPHERE CHARGE
            L= 6   :    -0.006943     SPHERE CHARGE
            L= 6   :    -0.004000     SPHERE CHARGE
            L= 6   :    -0.004799     SPHERE CHARGE
            TOTAL=      54.042017


         SPHERE=  3  O

            L= 0   :    30.073783     SPHERE CHARGE
            L= 1   :    -0.009964     SPHERE CHARGE
            L= 2   :    -0.000070     SPHERE CHARGE
            L= 3   :    -0.001574     SPHERE CHARGE
            L= 3   :    -0.002201     SPHERE CHARGE
            L= 4   :    -0.011482     SPHERE CHARGE
            L= 4   :    -0.032650     SPHERE CHARGE
            L= 5   :    -0.000015     SPHERE CHARGE
            L= 5   :    -0.000797     SPHERE CHARGE
            L= 6   :    -0.000026     SPHERE CHARGE
            L= 6   :    -0.000016     SPHERE CHARGE
            L= 6   :    -0.000025     SPHERE CHARGE
            TOTAL=      30.014963


         SPHERE=  4  O

            L= 0   :    30.073783     SPHERE CHARGE
            L= 1   :    -0.009964     SPHERE CHARGE
            L= 2   :    -0.000070     SPHERE CHARGE
            L= 3   :    -0.001574     SPHERE CHARGE
            L= 3   :    -0.002201     SPHERE CHARGE
            L= 4   :    -0.011482     SPHERE CHARGE
            L= 4   :    -0.032650     SPHERE CHARGE
            L= 5   :    -0.000015     SPHERE CHARGE
            L= 5   :    -0.000797     SPHERE CHARGE
            L= 6   :    -0.000026     SPHERE CHARGE
            L= 6   :    -0.000016     SPHERE CHARGE
            L= 6   :    -0.000025     SPHERE CHARGE
            TOTAL=      30.014963


    PLANE WAVE CONTRIBUTION

            TOTAL=  *************


   2. CONSTANT TERMS     (H)

         SPHERE  1   Ni1         =   -14.458122
         SPHERE  2   Ni2         =   -14.458123
         SPHERE  3   O           =    -2.032486

--------------------------------------------------------------------------------

   TOTAL VALUE =**************     (H)
:GRR  : <AVERAGE GRAD RHO / RHO>  = **********************
       ELS_POTENTIAL_AT Z=0 and Z=0.5:   0.03323   0.03323
       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
:VZERO:v0,v0c,v0x**********   0.03323********** v5,v5c,v5x**********
0.03323**********
:VZERY:v0,v0c,v0x**********   0.00000********** v5,v5c,v5x**********
0.00000**********
:VZERX:v0,v0c,v0x**********   0.07609********** v5,v5c,v5x**********
0.07609**********


   =====>>> CPU-TIME SUMMARY
            TOTAL CPU-TIME USED :     2.6     100. PERCENT
            TIME MULTIPOLMOMENTS:     0.1       2. PERCENT
            TIME COULOMB POT INT:     0.0       1. PERCENT
            TIME COULOMB POT RMT:     0.0       0. PERCENT
            TIME COULOMB POT SPH:     0.1       3. PERCENT
            TIME XCPOT SPHERES  :     1.1      45. PERCENT
            TIME XCPOT INTERST  :     0.9      36. PERCENT
            TIME TOTAL ENERGY   :     0.1       4. PERCENT
            TIME REAN0, REAN3   :     0.09      0.01
            TIME REANALYSE      :     0.2      10. PERCENT

The dayfile look like this:

    start 	(Tue Feb 14 11:53:57 CST 2012) with lapw0 (100/99 to go)

    cycle 1 	(Tue Feb 14 11:53:57 CST 2012) 	(100/99 to go)

>   lapw0 -grr 	(11:53:57) 2.5u 0.2s 0:02.89 98.6% 0+0k 0+7320io 0pf+0w
>   lapw0 	(11:54:00) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w

>   stop error

Thanks again!

best regards
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