[Wien] mixer problem
Bing Zhou
umbingz at cc.UManitoba.CA
Mon Nov 24 18:49:27 CET 2003
Dear Kevin:
Thank you for your help! I did as you suggested, but, the problem still
persists, could you please give me further help!
Best wishes!
On Mon, 24 Nov 2003, Jorissen Kevin wrote:
> did this happen in the first iteration?
> I suspect (from personal experience) that you ran wien2k_03 on a calculation that had been done with wien2k_02. Since the format of case.scf has changed, mixer can't read the scf-file anymore.
> In my experience, this was easily remedied by editing the scf file and changing its format :
> sed -e "s/ITE:/ITE /g" case.scf > temp
> mv temp case.scf
> will work. This was overlooked in the 100atomfix because usually you save_lapw a calculation after you have finished (say in wien2k_02) and you start with a new scf-file when you use the calculation again (eg. in wien2k_03).
>
>
> Kevin.
>
>
> -----Oorspronkelijk bericht-----
> Van: Bing Zhou [mailto:umbingz at cc.UManitoba.CA]
> Verzonden: ma 11/24/2003 11:30
> Aan: wien at zeus.theochem.tuwien.ac.at
> CC:
> Onderwerp: [Wien] mixer problem
>
>
>
> Dear all,
>
> I send the inqury again in case that some people did not notice it, thank
> you for your attention!
>
>
>
> Bing Zhou
> Dept. of Geol. Sc.
> The Univ. of Manitoba
> Canada R3T 2N2
> Tel: (204)474-8395
>
> ---------- Forwarded message ----------
> Date: Sat, 22 Nov 2003 04:51:03 -0600 (CST)
> From: Bing Zhou <umbingz at cc.UManitoba.CA>
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: mixer problem
>
> Dear all,
>
> I met trouble in running "x mixer", it stoped with the following error
> message:
>
> ****** FORTRAN RUN-TIME SYSTEM ******
> Error 1080: unexpected character in integer field
> Location: the READ statement at line 99 of "scfana.f"
> Abort
> 0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
>
> Could you please let me know how to fix it?
>
> Thanks!
>
>
>
> PS: I attach the case.struct file with this inqury, could you please take
> a look?
>
>
>
>
> Bing Zhou
> Dept. of Geol. Sc.
> The Univ. of Manitoba
> Canada R3T 2N2
> Tel: (204)474-8395
>
>
Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
-------------- next part --------------
Penkvilksite (Pnca), Merlino et al., 1994
P LATTICE,NONEQUIV.ATOMS: 1360_Pnca
MODE OF CALC=RELA unit=ang
30.938797 16.533598 13.987758 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-1: X=0.50000000 Y=0.00000000 Z=0.50000000
-1: X=0.00000000 Y=0.00000000 Z=0.50000000
-1: X=0.50000000 Y=0.50000000 Z=0.00000000
Ti NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.08250000 Y=0.16130000 Z=0.12470000
MULT= 8 ISPLIT= 8
-2: X=0.91750000 Y=0.83870000 Z=0.87530000
-2: X=0.41750000 Y=0.66130000 Z=0.62470000
-2: X=0.58250000 Y=0.33870000 Z=0.37530000
-2: X=0.08250000 Y=0.33870000 Z=0.62470000
-2: X=0.91750000 Y=0.66130000 Z=0.37530000
-2: X=0.41750000 Y=0.83870000 Z=0.12470000
-2: X=0.58250000 Y=0.16130000 Z=0.87530000
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 -3: X=0.15670000 Y=0.43990000 Z=0.26030000
MULT= 8 ISPLIT= 8
-3: X=0.84330000 Y=0.56010000 Z=0.73970000
-3: X=0.34330000 Y=0.93990000 Z=0.76030000
-3: X=0.65670000 Y=0.06010000 Z=0.23970000
-3: X=0.15670000 Y=0.06010000 Z=0.76030000
-3: X=0.84330000 Y=0.93990000 Z=0.23970000
-3: X=0.34330000 Y=0.56010000 Z=0.26030000
-3: X=0.65670000 Y=0.43990000 Z=0.73970000
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 -4: X=0.10230000 Y=0.69110000 Z=0.62200000
MULT= 8 ISPLIT= 8
-4: X=0.89770000 Y=0.30890000 Z=0.37800000
-4: X=0.39770000 Y=0.19110000 Z=0.12200000
-4: X=0.60230000 Y=0.80890000 Z=0.87800000
-4: X=0.10230000 Y=0.80890000 Z=0.12200000
-4: X=0.89770000 Y=0.19110000 Z=0.87800000
-4: X=0.39770000 Y=0.30890000 Z=0.62200000
-4: X=0.60230000 Y=0.69110000 Z=0.37800000
Na NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.15990000 Y=0.26120000 Z=0.20060000
MULT= 8 ISPLIT= 8
-5: X=0.84010000 Y=0.73880000 Z=0.79940000
-5: X=0.34010000 Y=0.76120000 Z=0.70060000
-5: X=0.65990000 Y=0.23880000 Z=0.29940000
-5: X=0.15990000 Y=0.23880000 Z=0.70060000
-5: X=0.84010000 Y=0.76120000 Z=0.29940000
-5: X=0.34010000 Y=0.73880000 Z=0.20060000
-5: X=0.65990000 Y=0.26120000 Z=0.79940000
O NPT= 781 R0=0.00010000 RMT= 1.2000 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 -6: X=0.05010000 Y=0.03720000 Z=0.26950000
MULT= 8 ISPLIT= 8
-6: X=0.94990000 Y=0.96280000 Z=0.73050000
-6: X=0.44990000 Y=0.53720000 Z=0.76950000
-6: X=0.55010000 Y=0.46280000 Z=0.23050000
-6: X=0.05010000 Y=0.46280000 Z=0.76950000
-6: X=0.94990000 Y=0.53720000 Z=0.23050000
-6: X=0.44990000 Y=0.96280000 Z=0.26950000
-6: X=0.55010000 Y=0.03720000 Z=0.73050000
O NPT= 781 R0=0.00010000 RMT= 1.2000 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 -7: X=0.00740000 Y=0.27040000 Z=0.06330000
MULT= 8 ISPLIT= 8
-7: X=0.99260000 Y=0.72960000 Z=0.93670000
-7: X=0.49260000 Y=0.77040000 Z=0.56330000
-7: X=0.50740000 Y=0.22960000 Z=0.43670000
-7: X=0.00740000 Y=0.22960000 Z=0.56330000
-7: X=0.99260000 Y=0.77040000 Z=0.43670000
-7: X=0.49260000 Y=0.72960000 Z=0.06330000
-7: X=0.50740000 Y=0.27040000 Z=0.93670000
O NPT= 781 R0=0.00010000 RMT= 1.2000 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 -8: X=0.11620000 Y=0.05070000 Z=0.96110000
MULT= 8 ISPLIT= 8
-8: X=0.88380000 Y=0.94930000 Z=0.03890000
-8: X=0.38380000 Y=0.55070000 Z=0.46110000
-8: X=0.61620000 Y=0.44930000 Z=0.53890000
-8: X=0.11620000 Y=0.44930000 Z=0.46110000
-8: X=0.88380000 Y=0.55070000 Z=0.53890000
-8: X=0.38380000 Y=0.94930000 Z=0.96110000
-8: X=0.61620000 Y=0.05070000 Z=0.03890000
O NPT= 781 R0=0.00010000 RMT= 1.2000 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 -9: X=0.11150000 Y=0.53940000 Z=0.10520000
MULT= 8 ISPLIT= 8
-9: X=0.88850000 Y=0.46060000 Z=0.89480000
-9: X=0.38850000 Y=0.03940000 Z=0.60520000
-9: X=0.61150000 Y=0.96060000 Z=0.39480000
-9: X=0.11150000 Y=0.96060000 Z=0.60520000
-9: X=0.88850000 Y=0.03940000 Z=0.39480000
-9: X=0.38850000 Y=0.46060000 Z=0.10520000
-9: X=0.61150000 Y=0.53940000 Z=0.89480000
O NPT= 781 R0=0.00010000 RMT= 1.2000 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=0.25000000 Y=0.50000000 Z=0.27050000
MULT= 4 ISPLIT= 8
-10: X=0.75000000 Y=0.50000000 Z=0.72950000
-10: X=0.25000000 Y=0.00000000 Z=0.77050000
-10: X=0.75000000 Y=0.00000000 Z=0.22950000
O NPT= 781 R0=0.00010000 RMT= 1.2000 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=0.19540000 Y=0.68440000 Z=0.84520000
MULT= 8 ISPLIT= 8
-11: X=0.80460000 Y=0.31560000 Z=0.15480000
-11: X=0.30460000 Y=0.18440000 Z=0.34520000
-11: X=0.69540000 Y=0.81560000 Z=0.65480000
-11: X=0.19540000 Y=0.81560000 Z=0.34520000
-11: X=0.80460000 Y=0.18440000 Z=0.65480000
-11: X=0.30460000 Y=0.31560000 Z=0.84520000
-11: X=0.69540000 Y=0.68440000 Z=0.15480000
O NPT= 781 R0=0.00010000 RMT= 1.2000 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=0.17300000 Y=0.58600000 Z=0.89200000
MULT= 8 ISPLIT= 8
-12: X=0.82700000 Y=0.41400000 Z=0.10800000
-12: X=0.32700000 Y=0.08600000 Z=0.39200000
-12: X=0.67300000 Y=0.91400000 Z=0.60800000
-12: X=0.17300000 Y=0.91400000 Z=0.39200000
-12: X=0.82700000 Y=0.08600000 Z=0.60800000
-12: X=0.32700000 Y=0.41400000 Z=0.89200000
-12: X=0.67300000 Y=0.58600000 Z=0.10800000
H NPT= 781 R0=0.00010000 RMT= 0.6800 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 -13: X=0.24200000 Y=0.65000000 Z=0.76800000
MULT= 8 ISPLIT= 8
-13: X=0.75800000 Y=0.35000000 Z=0.23200000
-13: X=0.25800000 Y=0.15000000 Z=0.26800000
-13: X=0.74200000 Y=0.85000000 Z=0.73200000
-13: X=0.24200000 Y=0.85000000 Z=0.26800000
-13: X=0.75800000 Y=0.15000000 Z=0.73200000
-13: X=0.25800000 Y=0.35000000 Z=0.76800000
-13: X=0.74200000 Y=0.65000000 Z=0.23200000
H NPT= 781 R0=0.00010000 RMT= 0.6800 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.0000000
3
-1 0 0 0.0000000
0 1 0 0.5000000
0 0-1 0.5000000
4
-1 0 0 0.5000000
0 1 0 0.5000000
0 0 1 0.5000000
5
1 0 0 0.5000000
0-1 0 0.5000000
0 0-1 0.5000000
6
1 0 0 0.0000000
0-1 0 0.5000000
0 0 1 0.5000000
7
1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.0000000
8
More information about the Wien
mailing list