[Wien] Ghost band come from large charge fluctuation

[Peter Blaha]

Do NOT use -in1new; but use the original in1(c) file! The ghostbands 
are most likely because of improper energy parameters (-in1new is an 
option which one should use ONLY near the final scf).
With PRATT and a small mixing the scf must not diverge.
Is :NEC01 correct ?

>                .................        
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga
>           OVERALL ENERGY PARAMETER IS   -0.0007
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=   -0.1030
>              APW+lo
>           E( 0)=   -0.5440
>              LOCAL ORBITAL
>           E( 1)=    0.1200
>              APW+lo
>           E( 1)=   -0.5300
>              LOCAL ORBITAL
>           E( 2)=    0.1200
>              APW+lo
>           E( 2)=   -0.7130
>              LOCAL ORBITAL 
> ..................................
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  As
>           OVERALL ENERGY PARAMETER IS   -0.0007
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=   -0.0420
>              APW+lo
>           E( 0)=   -0.5320
>              LOCAL ORBITAL
>           E( 1)=    0.0940
>              APW+lo
>           E( 2)=    0.0470
>              APW+lo
>           E( 2)=   -2.2980
>              LOCAL ORBITAL
> ............................................
>        K=   0.00000   0.00000   0.00000            1
> :RKM  : MATRIX SIZE 4429LOs: 792  RKM= 7.00  WEIGHT= 1.00  PGR:
>        EIGENVALUES ARE:
>         -2.7433474   -2.7431768   -2.7431768   -2.7420130   -2.7420130
>         -2.7326936   -2.7324469   -2.7324469   -2.7312467   -2.7312467
>         -2.7300525   -2.7300085   -2.7300085   -2.7287968   -2.7287967
>         -2.6952517   -2.6950644   -2.6950644   -2.6939024   -2.6939024
>         -2.6915573   -2.6914734   -2.6914734   -2.6902141   -2.6902141
>         -2.6380089   -2.6378341   -2.6378341   -2.6366109   -2.6366109  <-----As 3d(-2.7--- -1.7)
>         -2.6307358   -2.6306405   -2.6306405   -2.6294444   -2.6294444        El=-2.29
>         -2.5701874   -2.5699363   -2.5699363   -2.5687394   -2.5687394
> 
>         -2.5448468   -2.5447474   -2.5447474   -2.5435526   -2.5435526
>         -2.4752486   -2.4752021   -2.4752021   -2.4739306   -2.4739306
>         -2.4330375   -2.4327828   -2.4327828   -2.4316496   -2.4316496
>         -2.3610463   -2.3610384   -2.3610384   -2.3597561   -2.3597561
>         -2.3016877   -2.3016785   -2.3016785   -2.3004509   -2.3004509
>         -2.2449789   -2.2448014   -2.2448014   -2.2435894   -2.2435894
>         -2.1724769   -2.1724326   -2.1724326   -2.1712203   -2.1712203
>         -2.1199731   -2.1199391   -2.1199391   -2.1186647   -2.1186647
> 
>         -2.0367174   -2.0365472   -2.0365472   -2.0353862   -2.0353861
>         -1.9885085   -1.9885085   -1.9883856   -1.9871598   -1.9871598
>         -1.9134396   -1.9134396   -1.9133645   -1.9121696   -1.9121696
>         -1.8832318   -1.8831874   -1.8831874   -1.8819215   -1.8819215
>         -1.8256205   -1.8256126   -1.8256126   -1.8243857   -1.8243857
>         -1.8090128   -1.8089888   -1.8089888   -1.8077115   -1.8077115
>         -1.7640895   -1.7640810   -1.7640810   -1.7628624   -1.7628624
>         -1.7597053   -1.7597053   -1.7595772   -1.7583481   -1.7583481
> 
>         -1.1803019   -1.1745726   -1.1728348   -1.1728348   -1.1689268
>         -1.1689268   -1.1661294   -1.1661294   -1.1619556   -1.1619556
>         -1.1603716   -1.1545904   -1.1545904   -1.1481634   -1.1481634
>         -1.1405540   -1.1319026   -1.1319026   -1.1253180   -1.1253180<------------Ga 3d(-1.17---- -0.53)
>         -1.1153949   -1.1097725   -1.1097724   -1.1032379   -1.1032379                El=-0.71
>         -1.0873363   -1.0774549   -1.0774549   -1.0746084   -1.0707801
>         -1.0707801   -1.0436705   -1.0409026   -1.0357421   -1.0357421
>         -1.0291190   -1.0291190   -1.0228871   -1.0123914   -1.0123914
> 
>         -1.0112487   -1.0058416   -1.0058416   -0.9813694   -0.9660938
>         -0.9467778   -0.9412180   -0.9412180   -0.9364906   -0.9346377
>         -0.9346377   -0.9227757   -0.9227757   -0.9193048   -0.9163658
>         -0.9163658   -0.9101156   -0.8543591   -0.8276364   -0.8205872
> ................................................
> I think in this situation it is not good to use the atoms charge density as 
> initail charge density, but I dont know how to do with it. Are there 
> any body have some suggest with it?
>  
> Yonghua
> 
> Fudan university of China
> 
> 
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> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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