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

[xn22 at drexel.edu]

Hi, Steven,

I started over from the very beginning by new
*struct but stalked at lapw1.

Could anybody run my file and let me know what's wrong?

Thanks in advance.

Xiliang 

----- Original Message -----
From: Steven Homolya <Steven.Homolya at spme.monash.edu.au>
Date: Thursday, November 20, 2003 8:17 am
Subject: Re: [Wien] problem with TiO2 2x1x1
supercell with one N doping

> 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 
> usingthe 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
> 
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