[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,

-- 

                                       P.Blaha
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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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