[Wien] problem with TiO2 2x1x1 supercell with one N doping

[xn22 at drexel.edu]

Could anybody run my attached files for TiO2
N-doping 2x1x1 supercell and let me know what's
wrong for my files? I just have WIEN97 with me.
It would be appreciated if you can send me your
TiO2 2x1x1 one doping supercell to me.

Thanks in advance.

Xiliang

----- Original Message -----
From: xn22 at drexel.edu
Date: Wednesday, November 19, 2003 8:45 pm
Subject: [Wien] problem with TiO2 2x1x1 supercell
with one N doping

> Hi Yushan and other WIEN users:
> 
> I am experieced problem with TiO2 2x1x1 supercell
> with one N doping. I construct the *struct file
> as TiNO.struct_init. After running init_lapw wien
> suggested me to use TiNO.struct_wien. But it failed
> with dstart since wein can't find symmtry operator
> for two identical atoms (-7) as wien suggested. So
> I seperated those two atoms as non-identical as in
> file TiNO.struct. In this case wein generated the
> initial charge density for my running. But
> unfortunately this running crash at lapw1 with error
> message of 'zphtrf' - ZPHTR4 aborted unsuccessfully.
> 
> I tried increasing NAMT(NAMTIT) to 6000 and HB=362
> which is the maxiam number I can set per my computer
> memory. But it still crashed at lapw1 with the same
> error message with small NAMT(NAMTIT)=3900 and HB=32.
> 
> I think something must be wrong with *struct or my
> computer couldn't handle this calculation.
> 
> I attach those three *struct files and also *inst
> for you to check out what's wrong with my setting.
> 
> Thanks for your time.
> 
> 
>