[Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?

[Peter Blaha]

The energies for P-s would be too close together for such a small 
sphere. Either remove the second l=0 line or leave it high up.

NEC01,2,3 are the integrals of the "new", "old" and "mixed" densities.

The "new" density is commonly a bit smaller, since some core-leakage 
almost always occurs. It gets renormalized by the mixer and as long as 
it is of this size, it should not pose any problem.

>
> I can use all the data from case.in1new except the upper energy for P-s.
> The value from case.scf2 is -0.43.  Even after convergence I cannot use that
> without getting ghost-bands.   Raising that to 2.3 still leads to
> ghost-bands, but raising it to 4.3 gets rid of them.
>
> The P-s charge in the upper window is 0.18, so I assume not very small.
>
> I also have a discrepancy in NEC01.
> metavar_v.scfm::NEC01: NUCLEAR AND ELECTRONIC CHARGE    320.00000
> 319.96538
> metavar_v.scfm::NEC02: NUCLEAR AND ELECTRONIC CHARGE    320.00000
> 320.00000
> metavar_v.scfm::NEC03: NUCLEAR AND ELECTRONIC CHARGE    320.00000
> 320.00000
>
> In case.scf there are three iterations, with these same values each time.
> The difference is in the interstitial charge.  (See below.)  What kind of
> problem does this missing charge represent?
>
> Thanks,
>    David
>
> ---------------------- from case.scf --------------
>         CHARGES OF NEW CHARGE DENSITY
> :NTO   : INTERSTITIAL CHARGE =    96.079959
> :NTO001: CHARGE SPHERE  1    =    10.449397
> :NTO002: CHARGE SPHERE  2    =    10.843879
> :NTO003: CHARGE SPHERE  3    =     5.650434
> :NTO004: CHARGE SPHERE  4    =     5.645099
> :NTO005: CHARGE SPHERE  5    =     5.637108
> :NTO006: CHARGE SPHERE  6    =     5.637060
> :NTO007: CHARGE SPHERE  7    =     5.678855
> :NTO008: CHARGE SPHERE  8    =     5.673289
> :NTO009: CHARGE SPHERE  9    =     0.185540
> :NTO010: CHARGE SPHERE 10    =     0.188188
> :NTO011: CHARGE SPHERE 11    =     0.192574
> :NTO012: CHARGE SPHERE 12    =     0.189931
>
> :NEC01: NUCLEAR AND ELECTRONIC CHARGE    320.00000   319.96538
>
>         CHARGES OF OLD CHARGE DENSITY
> :OTO   : INTERSTITIAL CHARGE =    96.114586
> :OTO001: CHARGE SPHERE  1    =    10.449396
> :OTO002: CHARGE SPHERE  2    =    10.843882
> :OTO003: CHARGE SPHERE  3    =     5.650434
> :OTO004: CHARGE SPHERE  4    =     5.645100
> :OTO005: CHARGE SPHERE  5    =     5.637109
> :OTO006: CHARGE SPHERE  6    =     5.637059
> :OTO007: CHARGE SPHERE  7    =     5.678853
> :OTO008: CHARGE SPHERE  8    =     5.673287
> :OTO009: CHARGE SPHERE  9    =     0.185541
> :OTO010: CHARGE SPHERE 10    =     0.188188
> :OTO011: CHARGE SPHERE 11    =     0.192574
> :OTO012: CHARGE SPHERE 12    =     0.189931
>
> ---------------------  from case.scf2 -------------
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.0585227171
>
> :POS002: ATOM   -2 X,Y,Z = 0.90741 0.14393 0.17509  MULT= 4  ZZ= 15.000  P
>
>         LMMAX 49
>
>
> :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =   6.8524    (RMT=  1.3400
> )
> :PCS002: PARTIAL CHARGES SPHERE =  2
> S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL002: 0.3137 6.3817 0.1482 0.0096 2.1264 2.1273 2.1268 0.0298 0.0350
> 0.0239 0.0298 0.0284
>          Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
> E-f-low
> :EPL002:  0.1339 -1.3382    6.0694 -8.4838    0.0236 -1.1658    0.0010
> -1.2606
>          Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
> :EPH002:  0.1806 -0.4341    0.3120 -0.2473    0.1247 -0.0509    0.0062
> 0.0077
>
>                        QXX         QXY         QYY         QZZ       UP TO R
> :VZZ002:             0.26457     0.21902    -0.28649     0.02194       1.340
> --------------------------
>
> Best,
>    David
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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