[Wien] Lamp1 problem

[Jinjan Ren]

> 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