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 < [email protected]> 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 >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> [email protected]/index.html >> >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html >
1.struct
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