[Wien] orb mom

Bhagawan Sahu brsahu at physics.utexas.edu
Sat Jul 9 00:05:37 CEST 2005


Dear Prof. Blaha

 thanx

with your suggestions ie using for l=0 and l=1 

WFFIL        (WFPRI, SUPWF)
  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 -.68913   5   0      global e-param with N other choices, napw
 0   -0.689     0.000 CONT 1
 0   -7.436     0.002 CONT 1
 1   -0.689     0.000 CONT 1
 1   -4.066     0.002 CONT 1
 2   -0.396     0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.5      emin/emax window

and using only runsp_lapw -so (without -in1new) I donot get
QTL-B error but it gives error in the fifth iteration in 
lcore:

>   lcore -up   (16:32:47) 0.010u 0.010s 0:00.09 22.2%  0+0k 0+0io 
105pf+0w

>   stop error

the uplcore file says:

'CORE' - NSTOP= 362 positive eigenvalue for  4F* Atom:   0 Pt
 'CORE' - Try to apply a potential shift in case.inc

please note I have put 4f orbitals in the core 

6 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
4, 3,6               ( N,KAPPA,OCCUP)
4,-4,8               ( N,KAPPA,OCCUP)

But

with the above and with the new density generted via x dstart;
x dstart -up; and x dstart -dn it converges smoothly without 
error. 

now I will test the lapwdm for orbital moment calculation and
let you know.

sahu 
On Fri, 8 Jul 2005, Peter Blaha wrote:

> 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
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> 
> 
>                                       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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