[Wien] Lamp1 problem
Laurence Marks
L-marks at northwestern.edu
Mon Nov 14 18:01:15 CET 2011
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
>>
>>
>>
>>
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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
>
--
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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