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

[xn22 at drexel.edu]

Peter,

Thanks. I definitely used case1c/2c on my computer. But it still
crashed at lapw1 with WIEN97 on my computer. Could you finish the
SCF with the struct file I sent to you by using GGA(pw91) with RKmax=8.0
and the rest use default value in WIEN. I just need total energy for
one N inside 2x1x1 supercell. I need it deadly and would appreciate you
very much if you can run SCF on your computer and send the SCF or total
energy to me. Thanks a lots.

Best regards.

Xiliang

----- Original Message -----
From: Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
Date: Thursday, November 20, 2003 8:10 am
Subject: Re: [Wien] problem with TiO2 2x1x1 supercell with one N doping

> > 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.
> 
> It seems to me your struct file is ok.
> 
> I used your struct_init file containing 4 Ti, 7 O and one N.
> 
> After running through init_lapw it appears that ALL 12 atoms are 
> differentand the resulting symmetry is just Pm.
> 
> Then I tried one iteration and again, no problem.
> 
> One possibility: What is the name of your input files?
> 
> case.in1/2  or case.in1c/2c   ?
> 
> This case does not have inversion and the complex version of the code
> must be used.
> 
> I'll send my struct and 1st iteration scf file with extra mail.
> 
>                                      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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