[Wien] non-rectangular cell

[Peter Blaha]

I just noticed that your R0 for Mn is fairly large and not the WIEN2k
default. maybe this results in wrong forces, where zero force does not
correspond to E-min.
Another point: Mn as 3d element should have a larger sphere than Si
Just another silly check: Are you sure you converged with -fc and have the
valence forces in case.scf_mini.

> unfortunately, this is the result of  *.scf_mini. I should say one of my previous
> attachment was not correct, I send the correct one with this mail
> I tried to use of P lattice in several different cases. In some cases it
> works and with minimization of force, the energy also becomes minimal.
> but for most of them the energy rises up.
> >From one case that I have problem, I attached  the first
> structure file which I generated and the last file that was generated by Wien.
> Unfortunately, *.scf_mini file is too big and I cannot send it with mail but If
> you need  more detail I can give you any files which you want.
> thanks in advance,
> Mahbube.
>
> best regards,
> Mahbube.
>
> Peter Blaha wrote:
>
> > Is this the output of
> >
> > grep :ENE case.scf    or
> >
> > grep :ENE case.scf_mini  ????
> >
> > In the first case, this is ok, as explained before.
> >
> > However, in the latter, this is not ok, since during minimization of
> > forces also the energy (as given in case.scf_mini) should become minimal.
> >
> > I just noticed: Your struct file is a CXZ monoclinic lattice.
> >
> > Are you aware of the famous "possible monoclinic CXZ bug" ???
> > Have you checked your results ?
> >
> > Most likely you should do this in a P lattice (unfortunately with twice
> > as many atoms...)
> >
> > > Dear Wien2k users,
> > > I want to calculate the total energy of the relaxed system with non
> > > rectangular cell (monoclinic).
> > > During the force minimization we have fluctuation in the total energy ,
> > > at the first energy goes down then rises up! The force and charge
> > > density were converged very well.
> > >
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.781714    :DIS  :
> > > CHARGE DISTANCE       0.0004508
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.806552    :DIS  :
> > > CHARGE DISTANCE       0.0003372
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.825306    :DIS  :
> > > CHARGE DISTANCE       0.0009501
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.827936    :DIS  :
> > > CHARGE DISTANCE       0.0005407
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.830196    :DIS  :
> > > CHARGE DISTANCE       0.0006952
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.829836    :DIS  :
> > > CHARGE DISTANCE       0.0006057
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.827175    :DIS  :
> > > CHARGE DISTANCE       0.0006018
> > > :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.826570    :DIS  :
> > > CHARGE DISTANCE       0.0004550
> > >
> > >
> > > I attached the first and last structure files with this mail.
> > > Does any body see this problem in monoclinic lattice?
> > >
> > > Thank you for your attention,
> > > Mahbube.
> > >
> > >
> > >
> > >
> > >
> > > --
> > > ---------------------------------------------------------------------------
> > >
> > > Mahbube Hortamani
> > >
> > > Fritz-Haber-Institut
> > > der Max-Planck-Gesellschaft
> > > Abteilung Theorie
> > > Faradayweg 4-6
> > > D-14 195 Berlin-Dahlem / Germany
> > >
> > > Phone  : ++49-30-8413 4820
> > > Fax    : ++49-30-8413 4701
> > > E-mail : hortaman at fhi-berlin.mpg.de
> > > ---------------------------------------------------------------------------
> > >
> > >     www: http://w3.rz-berlin.mpg.de/~hortaman/member/mahbube_h.html
> > > ------------------------------1-0.0735-11600-23.05-------------------------
> > >
> > >
> > >
> >
> >                                       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/
> > --------------------------------------------------------------------------
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> ---------------------------------------------------------------------------
> Mahbube Hortamani
>
> Fritz-Haber-Institut
> der Max-Planck-Gesellschaft
> Abteilung Theorie
> Faradayweg 4-6
> D-14 195 Berlin-Dahlem / Germany
>
> Phone  : ++49-30-8413 4820
> Fax    : ++49-30-8413 4701
> E-mail : hortaman at fhi-berlin.mpg.de
> ---------------------------------------------------------------------------
>     www: http://w3.rz-berlin.mpg.de/~hortaman/member/mahbube_h.html
> ------------------------------1-0.0735-11600-23.05-------------------------
>
>


                                      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/
--------------------------------------------------------------------------