[Wien] mbj+SO of NiO

[bruce.tian]

Dear Prof.:

1) I did SO first and then mbj according to your instructions. At the step
'runsp_lapw -NI -i 1' it is always 'NOT converged'. After repeat several
times it might be converged. Then I continue mbj according to the userguide
and change the PW factor to be 4 instead of 2. In SCF error message will
like following:



>   stop error

lapw0              0804A5A1  Unknown               Unknown  Unknown
libc.so.6          411A4BD6  Unknown               Unknown  Unknown
lapw0              0804A694  Unknown               Unknown  Unknown
lapw0              0807D807  MAIN__                   1662  lapw0.F
lapw0              080F121E  Unknown               Unknown  Unknown
lapw0              080F3892  Unknown               Unknown  Unknown
lapw0              080DB751  Unknown               Unknown  Unknown
lapw0              080DBEE6  Unknown               Unknown  Unknown
lapw0              0810D621  Unknown               Unknown  Unknown
lapw0              08152865  Unknown               Unknown  Unknown
lapw0              08153AE9  Unknown               Unknown  Unknown
Image              PC        Routine            Line        Source
forrtl: severe (64): input conversion error, unit 11, file
/home/lapw/NiO-test4/NiO-test4.r2v
 LAPW0 END
hup: Command not found.
in cycle 2    ETEST: 11.5258089150000000   CTEST: .0628898
 MIXER END
 MIXER END
 CORE  END
 CORE  END
 LAPW2 END
 LAPW2 END
LAPWSO END
 LAPW1 END
 LAPW1 END
 LAPW0 END
 LAPW0 END
hup: Command not found.

What is the problem?
2) If one run SO first error messages are always like these.

Then I try mbj first with PW factor 4. At the step 'runsp_lapw -NI -i
1' it is always not converged. Run more times until it is converged.
Then continue mbj. Everything is good.
But when I add the option of SO similar errors as using PW factor 2
will come out. *.grr file is still empty. The *.ourput0_grr file like
following. what shall I do? Thanks!




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


   1. DENSITY-POTENTIAL INTEGRALS     (H)

         SPHERE=  1  Ni1

            L= 0   :    55.414045     SPHERE CHARGE
            L= 2   :    -0.000201     SPHERE CHARGE
            L= 4   :    -0.352920     SPHERE CHARGE
            L= 4   :    -1.007952     SPHERE CHARGE
            L= 6   :    -0.006509     SPHERE CHARGE
            L= 6   :    -0.004664     SPHERE CHARGE
            L= 6   :    -0.004926     SPHERE CHARGE
            TOTAL=      54.036872


         SPHERE=  2  Ni2

            L= 0   :    55.414044     SPHERE CHARGE
            L= 2   :    -0.000201     SPHERE CHARGE
            L= 4   :    -0.352920     SPHERE CHARGE
            L= 4   :    -1.007952     SPHERE CHARGE
            L= 6   :    -0.006509     SPHERE CHARGE
            L= 6   :    -0.004664     SPHERE CHARGE
            L= 6   :    -0.004926     SPHERE CHARGE
            TOTAL=      54.036871


         SPHERE=  3  O

            L= 0   :    30.091146     SPHERE CHARGE
            L= 1   :    -0.009926     SPHERE CHARGE
            L= 2   :    -0.000007     SPHERE CHARGE
            L= 3   :    -0.001699     SPHERE CHARGE
            L= 3   :    -0.002222     SPHERE CHARGE
            L= 4   :    -0.011320     SPHERE CHARGE
            L= 4   :    -0.032578     SPHERE CHARGE
            L= 5   :    -0.000019     SPHERE CHARGE
            L= 5   :    -0.000789     SPHERE CHARGE
            L= 6   :    -0.000030     SPHERE CHARGE
            L= 6   :    -0.000022     SPHERE CHARGE
            L= 6   :    -0.000025     SPHERE CHARGE
            TOTAL=      30.032510


         SPHERE=  4  O

            L= 0   :    30.091146     SPHERE CHARGE
            L= 1   :    -0.009926     SPHERE CHARGE
            L= 2   :    -0.000007     SPHERE CHARGE
            L= 3   :    -0.001699     SPHERE CHARGE
            L= 3   :    -0.002222     SPHERE CHARGE
            L= 4   :    -0.011320     SPHERE CHARGE
            L= 4   :    -0.032578     SPHERE CHARGE
            L= 5   :    -0.000019     SPHERE CHARGE
            L= 5   :    -0.000789     SPHERE CHARGE
            L= 6   :    -0.000030     SPHERE CHARGE
            L= 6   :    -0.000022     SPHERE CHARGE
            L= 6   :    -0.000025     SPHERE CHARGE
            TOTAL=      30.032510


         PLANE WAVE CONTRIBUTION

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


   2. CONSTANT TERMS     (H)

         SPHERE  1   Ni1         =   -14.454561
         SPHERE  2   Ni2         =   -14.454562
         SPHERE  3   O           =    -2.037403

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

   TOTAL VALUE =**************     (H)
:GRR  : <;AVERAGE GRAD RHO / RHO>;  = **********************
       ELS_POTENTIAL_AT Z=0 and Z=0.5:   0.03307   0.03307
       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
:VZERO:v0,v0c,v0x**********   0.03307********** v5,v5c,v5x**********
0.03307**********
:VZERY:v0,v0c,v0x**********   0.00000********** v5,v5c,v5x**********
0.00000**********
:VZERX:v0,v0c,v0x**********   0.07591********** v5,v5c,v5x**********
0.07591**********


   =====>;>;>; CPU-TIME SUMMARY
            TOTAL CPU-TIME USED :    15.9     100. PERCENT
            TIME MULTIPOLMOMENTS:     0.1       0. PERCENT
            TIME COULOMB POT INT:     0.0       0. PERCENT
            TIME COULOMB POT RMT:     0.0       0. PERCENT
            TIME COULOMB POT SPH:     0.1       0. PERCENT
            TIME XCPOT SPHERES  :     1.1       7. PERCENT
            TIME XCPOT INTERST  :    11.1      70. PERCENT
            TIME TOTAL ENERGY   :     0.8       5. PERCENT
            TIME REAN0, REAN3   :     0.79      0.02
            TIME REANALYSE      :     2.7      17. PERCENT
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