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

[Jorissen Kevin]

Hey, maybe he can send it to me, and I'll put it in a paper that I'll send to you to publish ;-)
 
I do have some serious advice to you : *please* do yourself a favour, and upgrade to wien2k.  The software has gone through a lot of changes since wien97, and it will be very hard to get support for wien97 issues.  Wien2k has more facilities, it's faster, it has a better interface, and you'll be able to get help when you run into problems (now you may experience problems that were actually fixed three years ago ...).
 
best regards,
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: xn22 at drexel.edu [mailto:xn22 at drexel.edu] 
	Verzonden: do 11/20/2003 5:50 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] problem with TiO2 2x1x1 supercell with one N doping
	
	

	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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