[Wien] help for dstart error
Mamta Chauhan
mamta.chauhan71 at gmail.com
Tue Oct 29 10:54:35 CET 2013
Dear Sir,
For convenience I am also pasting the data of dstart file here
VN
H LATTICE,NONEQUIV.ATOMS: 2187_P-6m2
MODE OF CALC=RELA unit=ang
5.196749 5.196749 5.007776 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
V NPT= 781 R0=0.00005000 RMT= 1.9600 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33000000 Y=0.66000000 Z=0.50000000
MULT= 3 ISPLIT= 8
-2: X=0.33000000 Y=0.67000000 Z=0.50000000
-2: X=0.34000000 Y=0.67000000 Z=0.50000000
N NPT= 781 R0=0.00010000 RMT= 0.0200 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000-0.5000000 0.8660254
1.0000000 0.0000000 0.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.00000000
-1 0 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 1 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 0 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
1-1 0 0.00000000
0 0 1 0.00000000
8
1 0 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 0 0 0.00000000
1-1 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
With thanks and regards.
mamta
On Tue, Oct 29, 2013 at 3:00 PM, Mamta Chauhan <mamta.chauhan71 at gmail.com>wrote:
> Dear Dr. Stefaan
>
> Thanks for your reply.
> Please find attached the struct file with this mail.
>
> The error I got is as follows:
>
> Commandline: *x dstart -c -c*
> Program input is: *""*
>
> forrtl: severe (24): end-of-file during read, unit 81, file
> /home/gga/data/VNWC2/VNWC2.rsp
>
> Image PC Routine Line Source
>
>
> dstart 080C3F81 Unknown Unknown Unknown
>
> dstart 080C3505 Unknown Unknown Unknown
>
> dstart 0808C81E Unknown Unknown Unknown
>
> dstart 08068326 Unknown Unknown Unknown
>
> dstart 08067FC1 Unknown Unknown Unknown
>
> dstart 08073C14 Unknown Unknown Unknown
>
> dstart 080539C2 Unknown Unknown Unknown
>
> dstart 08052AD9 Unknown Unknown Unknown
>
> dstart 08049FC5 Unknown Unknown Unknown
>
> libc.so.6 0069FDE3 Unknown Unknown Unknown
>
> dstart 08049F01 Unknown Unknown Unknown
>
> 0.003u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
>
> error: command /home/gga/wien2k/dstart dstart.def failed
>
>
> Continue with
>
> Looking forward to Your kind reply.
>
> With thanks and regards.
> Mamta
>
>
>
> On Tue, Oct 29, 2013 at 1:34 PM, Stefaan Cottenier <
> Stefaan.Cottenier at ugent.be> wrote:
>
>> I want to run scf for WC-type structure having P-m62 space group for two
>>> atoms. I generated the structure file for this structure. But when I
>>> reached to x dstart switch I got dstart error.
>>>
>>> Please help and suggest me the solution for this problem.
>>>
>>
>> Including your case.struct will strongly increase your chances to get a
>> useful reply.
>>
>> Stefaan
>>
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>>
>
>
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