[Wien] orb mom

[Peter Blaha]

I suggest that you edit case.in1 and allow for a "E-search" like:   
  0   -7.436     0.002 CONT 1
  1   -0.689     0.000 CONT 1
  1   -4.066     0.002 CONT 1
and then use    runsp_lapw    (without -in1new).

If this does not help either, you may have to restart with new densities
generated by   x dstart; x dstart -up; x dstart -dn

Regards

>  with broadening parameter decreased to 0.0002 from 0.002 Ry in GAUSS 
> smearing method ( I decreased it as the system is an atom and
> eigenvalues are discrete), I could get rid of the previous error
> (error in FERMIG) for a Pt atom in a large box 28 bohr, 1-kpt GGA
> RMT=2.8 bohr in the lapw2 step (first iteration). 
> 
> The sequence followed is:
> init_lapw
> runsp_lapw -in1new 1 <---- no errors
> save_lapw case_sp
> initso_lapw (spin-polarized "yes" and accept the struct file here)
> runsp_lapw -so -in1new 1 (in the same directory)<---- QTL-B error
> here. 
> 
> but I get the QTL-B error in the last step (first iteration).
> 
> The  in1 file used in the first iteration of the last
> step where the error occurs
> (generated in runsp_lapw -in1new 1 step) 
> 
> WFFIL        (WFPRI, SUPWF)
>   8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>  -.68914   5   0      global e-param with N other choices, napw
>  0   -0.689     0.000 CONT 1
>  0   -7.436     0.000 CONT 1
>  1   -0.689     0.000 CONT 1
>  1   -4.066     0.000 CONT 1
>  2   -0.396     0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       2.5      emin/emax window
> 
> 
> The original in1 file (used in runsp_lapw -in1new 1 step)
> 
> FFIL        (WFPRI, SUPWF)
>   8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  0   -7.17      0.005 STOP 1
>  1    0.30      0.000 CONT 1
>  1   -3.53      0.005 STOP 1
>  2    0.30      0.010 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       2.5      emin/emax window
> 
> The Fermi energy in scf2up file :
> 
> :FER  : F E R M I - ENERGY(GAUSS-.M.)=  -0.60222
> 
> and the message at the end of scf2up file is:
> 
> QTL-B VALUE .EQ.   76.74122   in Band of energy   -6.18642
>     Check for ghostbands or EIGENVALUES BELOW XX messages
>     Adjust your Energy-parameters or use -in1new switch, 
>     check RMTs  !!
> 
> 
>       NBAND in QTL-file:          18
> 
> 
> 1) I checked BAND 18 in case.helpup031 file:
> 
> 
> BAND#  18  E= -0.60831  WEIGHT= 1.0000000
>   L= 0    0.00000       0.000     0.000     0.000     0.000     0.000
>   L= 1    0.00000       0.000     0.000     0.000     0.000     0.000
>   L= 2    7.44223       7.070     0.373     0.000     0.000     0
> 
> It seems no problem here as U-dot is below 7 for all l's,
>  the limit
> set in the code.
> 
> 2) and then I checked the same file for the eigenvalue at
> which QTL-B appers:
> 
> 
> BAND#   2  E= -6.18642  WEIGHT= 1.0000000
>   L= 0   99.79939      64.861    76.741   211.751   -63.165   -63.612
> 
> It is the s-band probably which is causing the problem.
> 
> In case.scf1up file:
> 
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Pt
>           OVERALL ENERGY PARAMETER IS   -0.6891
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=   -0.4320
>              APW+lo
>           E( 0)=   -7.4690
>              LOCAL ORBITAL
>           E( 1)=   -0.6890
>              APW+lo
>           E( 1)=   -4.1090
>              LOCAL ORBITAL
>           E( 2)=   -0.4610
>              APW+lo
> 
> and I donot know how to fix the problem by looking at
> these numbers.
> 
> How to fix this problem by looking at these numbers in
> item 2.
> 
> I read FAQ page for this error but that I could not
> figure out how to fix it.
> 
> If case.struct file is needed, I can provide it.
> 
> sahu
> 
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> Wien at zeus.theochem.tuwien.ac.at
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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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