[Wien] program stops after few scf cycles

[AJAY SINGH VERMA]

Please provide more information:
* What RKMAX 
 9
* What k-points 
100
* What case.in1c 
WFFIL  EF=.43459   (WFFIL, WFPRI, ENFIL, SUPWF) 
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2   -2.10      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2   -2.66      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0   -0.76      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2   -1.09      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.5   114   red emin/emax/nband

* What error in LAPW2 (QTL-B?)
"Error in LAPW2"


> Date: Mon, 7 May 2012 06:35:49 -0500
> From: L-marks at northwestern.edu
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] program stops after few scf cycles
> 
> Please provide more information:
> * What RKMAX
> * What k-points
> * What case.in1c
> * What error in LAPW2 (QTL-B?)
> 
> On Mon, May 7, 2012 at 6:21 AM, AJAY SINGH VERMA <ajay_phy at hotmail.com> wrote:
> > respected users,
> > the scf cycle terminates itself after 5th iteration leaving LAPW2 file error
> > below is my .struct file..Plz help.
> > thanks
> > A.S.Verma
> >
> >
> >
> > B   LATTICE,NONEQUIV.ATOMS:  3 122
> > I-42d
> > MODE OF
> > CALC=RELA
> >  10.754000 10.754000 21.413000 90.000000 90.000000
> > 90.000000
> > ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> >           MULT= 2          ISPLIT=-2
> >       -1: X=0.50000000 Y=0.00000000 Z=0.75000000
> > Sb1        NPT=  781  R0=0.00001000 RMT=   2.47000
> > Z:51.00
> > LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                      0.0000000 1.0000000 0.0000000
> >                      0.0000000 0.0000000 1.0000000
> > ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
> >           MULT= 2          ISPLIT=-2
> >       -2: X=0.00000000 Y=0.50000000 Z=0.75000000
> > As1        NPT=  781  R0=0.00005000 RMT=   2.22000
> > Z:33.00
> > LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                      0.0000000 1.0000000 0.0000000
> >                      0.0000000 0.0000000 1.0000000
> > ATOM  -3: X=0.22620000 Y=0.25000000 Z=0.62500000
> >           MULT= 4          ISPLIT= 8
> >       -3: X=0.77380000 Y=0.75000000 Z=0.62500000
> >       -3: X=0.25000000 Y=0.77380000 Z=0.37500000
> >       -3: X=0.75000000 Y=0.22620000 Z=0.37500000
> > Ga1        NPT=  781  R0=0.00005000 RMT=   2.00000
> > Z:31.00
> > LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
> >                      1.0000000 0.0000000 0.0000000
> >                      0.0000000 1.0000000 0.0000000
> >    8      NUMBER OF SYMMETRY OPERATIONS
> >  1 0 0 0.00000000
> >  0 1 0 0.00000000
> >  0 0 1 0.00000000
> >        1
> > -1 0 0 0.00000000
> >  0-1 0 0.00000000
> >  0 0 1 0.00000000
> >        2
> >  0 1 0 0.00000000
> > -1 0 0 0.00000000
> >  0 0-1 0.00000000
> >        3
> >  0-1 0 0.00000000
> >  1 0 0 0.00000000
> >  0 0-1 0.00000000
> >        4
> > -1 0 0 0.50000000
> >  0 1 0 0.00000000
> >  0 0-1 0.75000000
> >        5
> >  1 0 0 0.50000000
> >  0-1 0 0.00000000
> >  0 0-1 0.75000000
> >        6
> >  0-1 0 0.50000000
> > -1 0 0 0.00000000
> >  0 0 1 0.75000000
> >        7
> >  0 1 0 0.50000000
> >  1 0 0 0.00000000
> >  0 0 1 0.75000000
> >        8
> 
> 
> 
> -- 
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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