> 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
