[Wien] SCF stoped at the first lapw1
Bing Zhou
umbingz at cc.UManitoba.CA
Sat Nov 8 15:04:08 CET 2003
Dear Lyudmila:
Thanks! I attach my case.in1c and case.struct files, could you please help
me out?
Best wishes!
On Sat, 8 Nov 2003, Lyudmila Dobysheva wrote:
> On Sat, 8 Nov 2003, Bing Zhou wrote:
>
> > The calculations for my supercell stoped at the first lapw1 with the
> > following message:
>
> > Location: the READ statement at line 133 of "atpar.f"
> > Unit: 5
> > File: kaolinite3_super.in1c
>
> The subroutine "atpar.f" of the program lapw1 has at the line 133:
> READ (5,*,err=41) EI, NLR,iapw
> so something wrong is written in your file kaolinite3_super.in1c.
> If you send this file (and the struct file is also desirable) we could
> look at it and help you.
>
> Best wishes
> Lyudmila Dobysheva
> ------------------------------------------------------------------------
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Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
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WFFIL (WFPRI, SUPWF)
2.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -4.80 0.005 STOP 1
0 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -4.80 0.005 STOP 1
0 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -4.80 0.005 STOP 1
0 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -4.80 0.005 STOP 1
0 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.13 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.13 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.13 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.13 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
-------------- next part --------------
Kaolinite structure from Bish, 1993, C1->P1
P LATTICE,NONEQUIV. ATOMS 34 _P1
MODE OF CALC=RELA unit=ang
9.738707 16.897749 29.966215 91.926000105.046000 89.797000
ATOM -1: X=0.28900000 Y=0.49660000 Z=0.21718646
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.78900000 Y=0.99660000 Z=0.21718646
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.79300000 Y=0.32880000 Z=0.21672040
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.29300000 Y=0.82880000 Z=0.21672040
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.98900000 Y=0.33950000 Z=0.04222552
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.48900000 Y=0.83950000 Z=0.04222552
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.50700000 Y=0.16650000 Z=0.04371693
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00700000 Y=0.66650000 Z=0.04371693
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.04900000 Y=0.34820000 Z=0.14764951
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.54900000 Y=0.84820000 Z=0.14764951
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.11300000 Y=0.65990000 Z=0.14858164
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.61300000 Y=0.15990000 Z=0.14858164
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.20400000 Y=0.22910000 Z=0.01398196
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.70400000 Y=0.72910000 Z=0.01398196
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.19700000 Y=0.76410000 Z=0.00046607
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.69700000 Y=0.26410000 Z=0.00046607
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.05000000 Y=0.97100000 Z=0.15147124
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.55000000 Y=0.47100000 Z=0.15147124
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.96000000 Y=0.16580000 Z=0.28290168
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.46000000 Y=0.66580000 Z=0.28290168
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.03700000 Y=0.47260000 Z=0.28178312
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.53700000 Y=0.97260000 Z=0.28178312
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.03800000 Y=0.85820000 Z=0.28383381
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.53800000 Y=0.35820000 Z=0.28383381
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.14500000 Y=0.06510000 Z=0.15193731
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.64500000 Y=0.56510000 Z=0.15193731
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.06300000 Y=0.16380000 Z=0.34442231
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.56300000 Y=0.66380000 Z=0.34442231
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.03600000 Y=0.50570000 Z=0.34115985
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.53600000 Y=0.00570000 Z=0.34115985
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -33: X=0.53400000 Y=0.31540000 Z=0.33929559
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -34: X=0.03400000 Y=0.81540000 Z=0.33929559
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
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