[Wien] QTL WARN differ between lapw2 and lapw2 -qtl

[Peter Blaha]

> 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?

because   x lapw2   calculates only occupied states, while   x lapw2 
-qtl also includes all unoccupied states in you energy window.


The first :WAR is probably negligible. You don't show us your in1 nor 
the relevant part of the scf1up/dn files, so I don't know where the 3d 
energy parameter actually is. It comes because you used a rather large 
sphere  and maybe it comes from the -in1new switch.

The second problem is eventually a problem when you calculate a DOS for 
higher energies.

Eventually, try to set a HCLO for Ni-d.

PS: why are you doing non-spinpolarized calculations for Ni ???


>
> Description:
> I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec
> 0.0001 -cc 0.0001"and I got QTL-B warn from scf file:
> ```
> :WARN : QTL-B value eq.   2.82 in Band of energy   0.64306  ATOM=    1
> L=  2
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
> ```
>
> OK, to research the problem, I caliculate QTL value from "x lapw2 -p
> -qtl." But there was only this warn( this is ok because I don' interest
> in energy ~ 2.0Ry ):
> ```
> QTL-B VALUE .EQ.   52.52583 in Band of energy   2.21312  ATOM=    1  L=  2
>  Check for ghostbands or EIGENVALUES BELOW XX messages
>  Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs  !!!
> ```
>
> And QTL for Band energy 0.64306:
>   BAND    9  E=  0.64306  WEIGHT=-0.0009021
>            L= 0     L= 1     L= 2     D-EG:   D-T2G:    L= 3
>  QINSID:   3.9478  19.1584  64.5465  28.0223  36.5242   0.2695
>  Q(U)  :   3.9410  19.1380  61.7270  26.8170  34.9100   0.2690
>  Q(UE) :   0.0070   0.0190   2.8190   1.2050   1.6140   0.0000
>  QOUT  :       11.9931
>
> I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should
> be no QTL-B warn.
> Please teach me where is my mistake.
>
> Note:
> 1) WIEN2k version is 17_1
> 2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10.
> 3) I try to run_lapw with "-in1new 2" option, but this does not vanish
> this warning.
> 4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable
> for this situation(EF=0.568), but these do not vanish this warning also.
> 5) My struct file is following:
> ```
> F   LATTICE,NONEQUIV.ATOMS:  1
> 225_Fm-3m
> MODE OF CALC=RELA
> unit=ang
>   6.614044  6.614044  6.614044 90.000000 90.000000
> 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Ni         NPT=  781  R0=0.00005000 RMT= 2.32        Z:
> 28.000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ```
>
> With Best regards,
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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