[Wien] Unable to incorporate the file into WIEN2k 11 mentioned by Dr. Steffan

[Naseem Hassan]

Respected Sir Steffan,

Thank you for looking into this matter. I made the structure file (plz find
in attachment) by fallowing your instructions but some errors during
Initialization.
*The First encounter was in x nn whose output is as fallow*
Program input is: "2 "

 specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]
 DSTMAX:   20.0000000000000
 NAMED ATOM: Bi1       Z changed to IATNR+999 to determine equivalency
 WARNING: JRJ of atom           1  is even:           0
 CHANGE it to ODD number !!!!
 NAMED ATOM: Se1       Z changed to IATNR+999 to determine equivalency
 WARNING: JRJ of atom           2  is even:           0
 CHANGE it to ODD number !!!!
 NAMED ATOM: Se2       Z changed to IATNR+999 to determine equivalency
 WARNING: JRJ of atom           3  is even:           0
 CHANGE it to ODD number !!!!

   ERROR !!!!!!!!!!!!!!!
 RMT(  1)=    NaN AND RMT(  3)=    NaN
 SUMS TO     NaN GT NNN-DIST= 0.77799

   ERROR !!!!!!!!!!!!!!!
 RMT(  2)=    NaN AND RMT(  3)=    NaN
 SUMS TO     NaN GT NNN-DIST= 0.87098

   ERROR !!!!!!!!!!!!!!!
 RMT(  3)=    NaN AND RMT(  1)=    NaN
 SUMS TO     NaN GT NNN-DIST= 0.77799
NN ENDS
0.033u 0.007s 0:00.04 75.0%    0+0k 0+184io 0pf+0w



*I proceeded by ignoring this message and the second error occurred in
dstart, which is *

Commandline: x dstart
Program input is: ""

forrtl: severe (24): end-of-file during read, unit 81, file
/home/mas/WIEN2k/test/Bi2Se3/test/1/1.rsp
Image              PC                Routine            Line
Source
dstart             00000000004BAF6A  Unknown               Unknown  Unknown
dstart             00000000004B9AE5  Unknown               Unknown  Unknown
dstart             0000000000467B96  Unknown               Unknown  Unknown
dstart             00000000004326C6  Unknown               Unknown  Unknown
dstart             0000000000431E39  Unknown               Unknown  Unknown
dstart             0000000000446653  Unknown               Unknown  Unknown
dstart             000000000040F517  init_                      96  init.f
dstart             000000000040E3BD  MAIN__                      9  dstart.f
dstart             00000000004035FC  Unknown               Unknown  Unknown
libc.so.6          0000003A7682169D  Unknown               Unknown  Unknown
dstart             00000000004034F9  Unknown               Unknown  Unknown
0.000u 0.001s 0:00.05 0.0%    0+0k 2424+16io 10pf+0w
error: command   /usr/local/codes/wien/v.11/dstart dstart.def   failed

Kindly do help me tackle these issues.
I'll be grateful for your guidance.

Best Regards
Naseem Hassan



On Tue, Feb 11, 2014 at 3:51 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> copy-paste into mail format has introduced some spaces that should not be
> there. Otherwise, this structure file is fine.
>
> Either compare this file with one that is working, and remove the extra
> spaces (all dots should be a the required positions, etc.), or generate a
> new structure file by w2web using the lattice parameters and coordinates of
> that example file as input.
>
> Stefaan
>
>
> On 11/02/2014 11:32, Naseem Hassan wrote:
>
>> Respected Seniors
>>
>> I want to use the structure file mentioned by Dr. Steffan on the wien2k
>> mailing list. The link is
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-
>> February/016321.html
>>
>>
>> When I copy and paste the text from file to my case.struct file then a
>> totally messed up structure file is generated. I tried to properly
>> format the structure file but the error persist. Kindly suggest How can
>> I use this structure file provided by Dr. Steffan. Am I doing the
>> formatting wrong or version is different ? I tried to avoid the mailing
>> list and did found the proper structure file but a simple but strange
>> issue is stopping me from using it. If possible Kindly someone try and
>> send the proper structure file.
>>
>> Looking for a Kind response
>> Best Regards
>> Naseem
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>> wien at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140211/32f2bd9e/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1.struct
Type: application/octet-stream
Size: 2170 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140211/32f2bd9e/attachment.dll>