[Wien] Unable to incorporate the file into WIEN2k 11 mentioned by Dr. Steffan
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Tue Feb 11 14:32:24 CET 2014
Many problems:
* c lattice parameter 4 instead of 54...?
* NPT= 0 ?
* R0 = 0 ?
* dots of RMT and Z at wrong positions ?
* ...
Don't try to make structure files entirely manually. Use StructGen from
w2web or makestruct_lapw at the command line instead.
Stefaan
On 11/02/2014 14:16, Naseem Hassan wrote:
> 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 <mailto: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
> <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
>
>
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