[Wien] mbj and SO conflict?

[Peter Blaha]

We have seen that there id a problem in the interstital region.

You cannot fix it without:
repeating the calculations from the beginning
follow the advise given earlier (SO)
eventually increase the PW factor in case.in0(_grr) from 2 to eg. 4

Most importantly: Once the density is "wrong" (for whatever reason),
mBJ will not work  (in contrast to PBE, which often (not always) can
recover from a "bad" density).

Am 22.02.2012 02:02, schrieb 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------