[Wien] program stops after few scf cycles

[Peter Blaha]

Why are you using RKMAX=9 ???   This is eventually a good idea at the VERY END, to check
your final results, but certainly NOT at the BEGINNING.

Maybe you ran out of memory on a small computer ???

What happens if you restart with another   run_lapw  ???

Am 10.05.2012 10:28, schrieb 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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>
>
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-- 

                                       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    WWW: http://info.tuwien.ac.at/theochem/
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