[Wien] Lamp1 problem

Tue Nov 15 14:03:14 CET 2011

Dear Laurence Marks and Peter Blaha:
                  Thanks for your email. your suggestions are always valuable.
                  Now it works well.
Best,
Jinjun


Laurence Marks wrote on 2011-11-14:
> In case it is not obvious, you need to change 0.6667 to 0.666666667
> in
> the cif file first.

> On Mon, Nov 14, 2011 at 11:00 AM, Laurence Marks
> <L-marks at northwestern.edu> wrote:
> > User Error !

> > Read your struct file, and you will see lines such as:

> >     -2: X=0.66670000 Y=0.33330000 Z=0.75000000
> >     -2: X=0.66660000 Y=0.33330000 Z=0.75000000

> > This is a standard user error when not employing precise positions
> > in
> > hexagonal when converting a cif. Your initialization would not have
> > worked but you probably ignored the errors.

> > On Mon, Nov 14, 2011 at 10:44 AM, Jinjan Ren <ren at uni-muenster.de>
> > wrote:
> >>> Dear Users:
> >>          In the first iteration of SCF , the calculation stoped
> >> due to error
> >>          in lamp1. The error information is:

> >>            'SELECT' - no energy limits found for L= 0
> >>  'SELECT' - E-bottom   -2.41600   E-top -200.00000

> >>       I know this error has occured several time before in the
> >> wien2k email.
> >>       But no answer was given.  I have tried different energy
> >> parameter but
> >>       it did not help. Thanks in advance for any suggestions!
> >> Best,
> >> Jinjun Ren


> >>    start       (Mo 14. Nov 17:19:38 CET 2011) with lapw0 (40/99 to
> >> go)

> >>    cycle 1     (Mo 14. Nov 17:19:38 CET 2011)  (40/99 to go)

> >>>   lapw0       (17:19:39) 4.580u 0.092s 0:10.54 44.3%  0+0k
> >>> 0+864io 0pf+0w
> >>>   lapw1       (17:19:50) 0.532u 0.012s 0:00.86 62.7%  0+0k 0+32io
> >>> 0pf+0w

> >>>   stop error


> >>  input file:

> >> WFFIL        (WFPRI, SUPWF)
> >>  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> >>  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global APW/LAPW)
> >>  0    0.30      0.000 CONT 1
> >>  0   -3.50      0.001 STOP 1
> >>  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global APW/LAPW)
> >>  0    0.30      0.000 CONT 1
> >>  1    0.30      0.000 CONT 1
> >>  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global APW/LAPW)
> >>  0    0.30      0.000 CONT 1
> >>  1    0.30      0.000 CONT 1
> >> K-VECTORS FROM UNIT:4   -9.0       2.0    30   emin/emax/nband
> >> #red


> >> output1:


> >> Title
> >> 0         H      TYPE LATTICE ASSUMED
> >>          RELA-CALCULATION

> >>          R-MT TIMES K-MAX IS 7.00
> >>          MAX L IS 10     MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
> >>  NUMBER OF ATOMS IS    3
> >>   0.22201   0.00000   0.00000
> >>   0.11101   0.19227   0.00000
> >>   0.00000   0.00000   0.07498
> >>   4.50428   0.00000   0.00000
> >>  -2.60055   5.20110   0.00000
> >>   0.00000   0.00000  13.33769
> >> :E0_0001: E( 0)=    0.3000
> >>             APW+lo


> >> structure file


> >> Title
> >> H   LATTICE,NONEQUIV.ATOMS:  3194_P63/mmc
> >> MODE OF CALC=RELA unit=ang
> >>  5.201095  5.201095 13.337692 90.000000 90.000000120.000000
> >> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> >>          MULT= 2          ISPLIT= 4
> >>      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
> >> Li         NPT=  781  R0=0.00010000 RMT=    2.1900   Z:  3.0
> >> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >>                     0.0000000 1.0000000 0.0000000
> >>                     0.0000000 0.0000000 1.0000000
> >> ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.25000000
> >>          MULT= 6          ISPLIT= 4
> >>      -2: X=0.66670000 Y=0.33330000 Z=0.75000000
> >>      -2: X=0.66660000 Y=0.33330000 Z=0.75000000
> >>      -2: X=0.33340000 Y=0.66670000 Z=0.25000000
> >>      -2: X=0.33330000 Y=0.66660000 Z=0.25000000
> >>      -2: X=0.66670000 Y=0.33340000 Z=0.75000000
> >> B          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  5.0
> >> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >>                     0.0000000 1.0000000 0.0000000
> >>                     0.0000000 0.0000000 1.0000000
> >> ATOM  -3: X=0.33330000 Y=0.66670000 Z=0.75000000
> >>          MULT= 6          ISPLIT= 4
> >>      -3: X=0.66670000 Y=0.33330000 Z=0.25000000
> >>      -3: X=0.66660000 Y=0.33330000 Z=0.25000000
> >>      -3: X=0.33340000 Y=0.66670000 Z=0.75000000
> >>      -3: X=0.33330000 Y=0.66660000 Z=0.75000000
> >>      -3: X=0.66670000 Y=0.33340000 Z=0.25000000
> >> C          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  6.0
> >> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >>                     0.0000000 1.0000000 0.0000000
> >>                     0.0000000 0.0000000 1.0000000
> >>  24      NUMBER OF SYMMETRY OPERATIONS
> >> -1 0 0 0.00000000
> >> -1 1 0 0.00000000
> >>  0 0-1 0.00000000
> >>       1
> >> -1 1 0 0.00000000
> >> -1 0 0 0.00000000
> >>  0 0 1 0.00000000
> >>       2
> >> -1 0 0 0.00000000
> >>  0-1 0 0.00000000
> >>  0 0-1 0.00000000
> >>       3
> >> -1 1 0 0.00000000
> >>  0 1 0 0.00000000
> >>  0 0 1 0.00000000
> >>       4
> >>  0-1 0 0.00000000
> >> -1 0 0 0.00000000
> >>  0 0 1 0.00000000
> >>       5
> >>  0 1 0 0.00000000
> >> -1 1 0 0.00000000
> >>  0 0-1 0.00000000
> >>       6
> >>  0-1 0 0.00000000
> >>  1-1 0 0.00000000
> >>  0 0 1 0.00000000
> >>       7
> >>  0 1 0 0.00000000
> >>  1 0 0 0.00000000
> >>  0 0-1 0.00000000
> >>       8
> >>  1-1 0 0.00000000
> >>  0-1 0 0.00000000
> >>  0 0-1 0.00000000
> >>       9
> >>  1 0 0 0.00000000
> >>  0 1 0 0.00000000
> >>  0 0 1 0.00000000
> >>      10
> >>  1-1 0 0.00000000
> >>  1 0 0 0.00000000
> >>  0 0-1 0.00000000
> >>      11
> >>  1 0 0 0.00000000
> >>  1-1 0 0.00000000
> >>  0 0 1 0.00000000
> >>      12
> >>  0 1 0 0.00000000
> >> -1 1 0 0.00000000
> >>  0 0 1 0.50000000
> >>      13
> >>  0-1 0 0.00000000
> >>  1-1 0 0.00000000
> >>  0 0-1 0.50000000
> >>      14
> >> -1 1 0 0.00000000
> >>  0 1 0 0.00000000
> >>  0 0-1 0.50000000
> >>      15
> >> -1 0 0 0.00000000
> >> -1 1 0 0.00000000
> >>  0 0 1 0.50000000
> >>      16
> >>  0 1 0 0.00000000
> >>  1 0 0 0.00000000
> >>  0 0 1 0.50000000
> >>      17
> >>  0-1 0 0.00000000
> >> -1 0 0 0.00000000
> >>  0 0-1 0.50000000
> >>      18
> >>  1-1 0 0.00000000
> >>  0-1 0 0.00000000
> >>  0 0 1 0.50000000
> >>      19
> >>  1 0 0 0.00000000
> >>  0 1 0 0.00000000
> >>  0 0-1 0.50000000
> >>      20
> >> -1 1 0 0.00000000
> >> -1 0 0 0.00000000
> >>  0 0-1 0.50000000
> >>      21
> >> -1 0 0 0.00000000
> >>  0-1 0 0.00000000
> >>  0 0 1 0.50000000
> >>      22
> >>  1-1 0 0.00000000
> >>  1 0 0 0.00000000
> >>  0 0 1 0.50000000
> >>      23
> >>  1 0 0 0.00000000
> >>  1-1 0 0.00000000
> >>  0 0-1 0.50000000
> >>      24


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


> > --
> > 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


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