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

[Peter Blaha]

> 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 different
and 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
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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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