[Wien] Lamp1 problem
Laurence Marks
L-marks at northwestern.edu
Mon Nov 14 18:00:38 CET 2011
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
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