[Wien] Why NN program couldn't work for over 16 atoms in a unit cell

[xn22 at drexel.edu]

Hi, Peter,

Thanks very much for your time. Its my fault. I should be more careful to use your
program. By the way. Does my boss at drexel send out the register fee to you? I will
ask him to pay it if he doesn't since he promised me to pay it. I am not with him
now so I couldn't check it in person, but I did send several emails to mention him 
without reply from him.

Best regards.

Xiliang

----- Original Message -----
From: Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
Date: Friday, February 13, 2004 2:21 am
Subject: Re: [Wien] Why NN program couldn't work for over 16 atoms in a unit cell

> > I encountered problem for a unit cell more than 16 atoms when I 
> ran NN.
> > The case.outputnn couldn't complete to read all atom 
> coordinates. I didn't
> > compiled program by myself but just used excutable code from 
> WIEN2k. I checked
> > the source code of nn.f. Looks like it can acommodate 64 atoms 
> in a unit cell.
> > I think there is no any input files error since the NN ran very 
> well when I reduced atoms to 16 for the same file. but the 
> case.outputnn couldn't complete if I just increase one atom in 
> case.str file. I attached case.in(it is not correct since I just 
> want to know the NN output) and case.str files for your checking.
> 
> Hi,
> nn does not have a limit, at least not for 16 or 64 atoms.
> 
> When testing your struct file I get:
> 
> Input/Output Error 148: Invalid character
> 
>   In Procedure: main program
>        At Line: 120
> 
>      Statement: Formatted READ
>           Unit: 20
>   Connected To: TbMnO3.struct
>           Form: Formatted
>         Access: Sequential
> Records Read   : 101
> Records Written: 0
> 
> Current I/O Buffer:
> 
> ATOM -17: X=0.32620000 Y=0.05100000 Z=0.70390000
>    !
> 
> And in your struct file I find that the line for the 17th atom is 
> shiftedto the right causing this error.
> 
> ATOM -16: X=0.67380000 Y=0.94900000 Z=0.29610000
>          MULT= 1          ISPLIT= 8
> C 16       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  6.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM -17: X=0.32620000 Y=0.05100000 Z=0.70390000
> 
> You must simply delete the leading blank.
> 
> 
>                                      P.Blaha
> -------------------------------------------------------------------
> -------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: 
> http://info.tuwien.ac.at/theochem/---------------------------------
> -----------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>