[Wien] segmentation fault error for beta-cristobalite
Joel Abrahamson
jtabrahamson at yahoo.com
Tue Jul 13 17:29:37 CEST 2004
Dear Dr. Andersen,
The calculation does not work with 1 k-point. I should
mention also that this is a spin-polarized
calculation. The idea of a memory problem had occurred
to me, but I was not sure how correct it would be,
given that alpha-quartz ran successfully.
Beta-cristobalite should not be much more complicated
than a-quartz, I would think. I will double-check the
shell limits.
And to Jorissen Kevin: Unfortunately, my computer
seems to be having some difficult with your MIME
message. Could you please reformat your response and
resend it?
The structure file is again included below.
Sincerely,
Joel Abrahamson
Advanced Materials Research Laboratory
University of Illinois-Chicago
beta cristobalite (SiO2)
F LATTICE,NONEQUIV.ATOMS: 2227_Fd-3m
MODE OF CALC=RELA unit=ang
14.116260 14.116260 14.116260 90.000000 90.000000
90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 4
-1: X=0.00000000 Y=0.25000000 Z=0.25000000
-1: X=0.25000000 Y=0.25000000 Z=0.00000000
-1: X=0.25000000 Y=0.00000000 Z=0.25000000
Si1 NPT= 781 R0=0.00010000 RMT= 1.4500
Z: 14.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM 2: X=0.12500000 Y=0.12500000 Z=0.12500000
MULT= 2 ISPLIT= 2
2: X=0.87500000 Y=0.87500000 Z=0.87500000
O 1 NPT= 781 R0=0.00010000 RMT= 1.4500
Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 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 0-1 0.0000000
0-1 0 0.0000000
2
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
3
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
4
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
5
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
6
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
7
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
8
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
9
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
10
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
11
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
12
-1 0 0 0.0000000
0 1 0 0.7500000
0 0 1 0.7500000
13
1 0 0 0.0000000
0-1 0 0.7500000
0 0-1 0.7500000
14
0-1 0 0.7500000
1 0 0 0.0000000
0 0-1 0.7500000
15
1 0 0 0.0000000
0 0-1 0.7500000
0-1 0 0.7500000
16
0 0-1 0.7500000
1 0 0 0.0000000
0-1 0 0.7500000
17
1 0 0 0.7500000
0 1 0 0.7500000
0 0-1 0.0000000
18
-1 0 0 0.7500000
0 1 0 0.0000000
0 0-1 0.7500000
19
1 0 0 0.7500000
0 0 1 0.7500000
0-1 0 0.0000000
20
-1 0 0 0.7500000
0 0 1 0.0000000
0-1 0 0.7500000
21
0 1 0 0.0000000
-1 0 0 0.7500000
0 0-1 0.7500000
22
0 0 1 0.0000000
-1 0 0 0.7500000
0-1 0 0.7500000
23
0-1 0 0.7500000
0 0-1 0.7500000
1 0 0 0.0000000
24
0 0-1 0.7500000
0-1 0 0.7500000
1 0 0 0.0000000
25
0 0 1 0.7500000
0 1 0 0.7500000
-1 0 0 0.0000000
26
0 1 0 0.7500000
0 0 1 0.7500000
-1 0 0 0.0000000
27
0 1 0 0.7500000
1 0 0 0.7500000
0 0-1 0.0000000
28
0 0 1 0.7500000
1 0 0 0.7500000
0-1 0 0.0000000
29
1 0 0 0.7500000
0 0-1 0.0000000
0 1 0 0.7500000
30
-1 0 0 0.7500000
0 0-1 0.7500000
0 1 0 0.0000000
31
1 0 0 0.7500000
0-1 0 0.0000000
0 0 1 0.7500000
32
-1 0 0 0.7500000
0-1 0 0.7500000
0 0 1 0.0000000
33
0 0 1 0.7500000
-1 0 0 0.0000000
0 1 0 0.7500000
34
0 1 0 0.0000000
0 0-1 0.7500000
-1 0 0 0.7500000
35
0 1 0 0.7500000
-1 0 0 0.0000000
0 0 1 0.7500000
36
0 0 1 0.0000000
0-1 0 0.7500000
-1 0 0 0.7500000
37
0 0-1 0.7500000
0 1 0 0.0000000
-1 0 0 0.7500000
38
0-1 0 0.7500000
0 0 1 0.0000000
-1 0 0 0.7500000
39
0 0-1 0.0000000
0 1 0 0.7500000
1 0 0 0.7500000
40
0-1 0 0.0000000
0 0 1 0.7500000
1 0 0 0.7500000
41
0 0-1 0.7500000
-1 0 0 0.7500000
0 1 0 0.0000000
42
0-1 0 0.7500000
-1 0 0 0.7500000
0 0 1 0.0000000
43
0 0-1 0.0000000
1 0 0 0.7500000
0 1 0 0.7500000
44
0-1 0 0.0000000
1 0 0 0.7500000
0 0 1 0.7500000
45
0 1 0 0.7500000
0 0-1 0.0000000
1 0 0 0.7500000
46
0 0 1 0.7500000
0-1 0 0.0000000
1 0 0 0.7500000
47
-1 0 0 0.0000000
0 0 1 0.7500000
0 1 0 0.7500000
48
-----------
Dear Mr. Abrahamson,
if you have ensured that the shell limits are removed,
try add some swap
space - you might be running out of memory. Does it
work with 1 (one)
k-point?
Best regards,
Torsten Andersen.
Joel Abrahamson wrote:
> Dear WIEN users,
> I am trying to model beta-cristobalite (SiO2), but
the
> SCF cycle keeps crashing in LAPW0. The dayfile looks
> like this:
>
> start (Thu Jul 1 22:31:14 CDT 2004) with
lapw0
> (20/20 to go)
>
>> lapw0 (22:31:14) Segmentation fault
>
> 7.3u 0.1s 0:07.74 96.7% 0+0k 0+0io 285pf+0w
>
>
>> stop error
>
>
> Oddly enough, I was able to model alpha-quartz SiO2
> without ever encountering this error. Models of TiC,
> fcc Ni, and Al2O3 also worked fine.
> When I tried to run calculations for HfO2 and Ta2O5,
I
> got a similar looking dayfile, except the
segmentation
> fault was in LAPW2.
> Does anyone have ideas about what might be behind
> this?
>
> Here are my system specs:
> AMD Athlon processor 2.5 GHz
> 512 MB memory
> Debian Linux
> IFC 90 compiled LAPACK
>
> My struct file for cristobalite is attached.
> Sincerely,
>
> =====
> Joel Abrahamson
> Advanced Materials Research Laboratory
> University of Illinois-Chicago
--
Dr. Torsten Andersen TA-web:
http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern
University
http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/
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