[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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