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

[Steven Homolya]

On Wed, 19 Nov 2003 xn22 at drexel.edu wrote:

> 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.
> 
> 
> 

Just a hunch: It sounds like the new struct file needs "fixing", using nn,
sgroup and symmetry; or perhaps some files generated by init_lapw using
the old struct file are incompatible with the new one.

When changing the case.struct file with anything other than 
{nn,sgroup,symmetry}, I always start over. This means:

- run nn, sgroup and symmetry (and update case.struct if needed)
- run instgen
- run init_lapw (from lstart or from the beginning if you like)

Steve

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637