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
>
>
>
>
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>
--
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
