[Wien] Why NN program couldn't work for over 16 atoms in a unit
cell
xn22 at drexel.edu
xn22 at drexel.edu
Fri Feb 13 09:12:31 CET 2004
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/---------------------------------
> -----------------------------------------
>
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