[Wien] error in FSM calculation

Mon Feb 7 14:55:07 CET 2005

Nice to hear that eventually your runfsm_lapw calculation works for your desired magnetic moment interval.
For sure the problem could not be due to the included 3s electrons of Cu in valence region. For instance, I think it works well too if we select -9.0 Ry as our separation energy.
Thus if you also agree with me we can conclude that the problem originates from your modification of case.in1 file. This means that we may make sure about which local orbital we intend to include and in which window of energy it should be located.
Indeed I think may be it is better to leave the later elaboration for the new successful APW+lo+LO method.
Your,
Saeid.

"Sergio L. Palacios Diaz" <sergio at pinon.ccu.uniovi.es> wrote: Hi Saeid,

I have been thinking about the things you say and I have concluded that
maybe the problem is related with the cutoff energy that I use when
lstart is executed (I introduce -9.0 in order to treat the Cu 3s
electrons as band electrons). Also I have modified the case.in1 file
adding a local orbital for Cu.
On the other hand, I have performed the same calculation using -7.0 as
cutoff energy in lstart and the default case.in1 file for Cu (just made
the change corresponding to Fe) and everything was right, i.e. the
calculations run right for the whole range of magnetic moments (0.1 to
4.0).

Regards,

El jue, 03-02-2005 a las 20:36, saeid jalali escribió:
> Hi Sergio,
> Since I did not have your structure file, I tried runfsm_lapw -m x
> varying x in a wide range from 0 to 10 on some other cases to
> see whether similar problem (depending fixed-spin-moment upon lattice
> parameters) could occur for me too or not. (Un)fortunately despite
> using the wide interval the former case severely was occurred so that
> I could not force the program to be stopped with the error.
> Hence it is hard to make conclusion at this stage, however, we may say
> that either there is something strange in your structure file (if you
> also use the default parameters during initialization) or our version
> of runfsm scripts are different.
> 
> Your,
> Saeid Jalali.
> 
> "Sergio L. Palacios Diaz" wrote:
> Dear Saeid,
> 
> the calculation stops at first cycle. So convergence does not
> seem to be
> the issue.
> 
> Regards,
> 
> 
> 
> 
> El jue, 03-02-2005 a las 17:07, saeid jalali escribi:
> > Would you answering the following question help us to think
> better?
> > Why does one expect to be well converged the program for any
> imposed
> > fixed spin moments?
> > 
> > 
> > Your,
> > Saeid Jalali.
> > PS: Does it stop at first cycle or higher cycles?
> > 
> > "Sergio L. Palacios Diaz" wrote:
> > Hi Wien2k community !!
> > 
> > I am running a FSM calculation for Fe50Cu50. The lattice
> > parameters are
> > a=b=2.4324473, c=3.44 (angstroms) and the space group is
> > P4/mmm.
> > When I perform the FSM calculation from m=0.1 to m=4.0 with
> a
> > step of
> > 0.1 the calculatio! n stops for the m=0.1 value. However I
> get
> > results for
> > all the other values of the magnetic moment.
> > Also, if I employ different values of the lattice
> parameters,
> > sometimes
> > the calculation stops at different values of the magnetic
> > moment. For
> > example, for c=3.43 angstroms (with proper changes in a=b),
> > the FSM only
> > gets values from m=0.1 to m=0.9 and if c=3.45 angstroms is
> > used then the
> > calculation runs well from m=0.1 to m=3.5.
> > The error message is always the same, i.e.
> > 
> > start (Wed Feb 2 00:32:58 CET 2005) with lapw0 (200/20 to
> go)
> > > lapw0 (00:32:58) 4.670u 0.010s 0:09.73 48.0% 0+0k 0+! 0io
> > 264pf+0w
> > > lapw1 -up (00:33:08) 13.560u 0.810s 0:29.85 48.1% 0+0k
> 0+0io
> > 313pf+0w
> > > lapw2 -up (00:33:38) 8.990u 0.140s 0:19.18 47.6% 0+0k
> 0+0io
> > 284pf+0w
> > 
> > > stop error
> > 
> > 
> > This really puzzles! me. Can anyone help me to fix this
> problem
> > ?
> > 
> > Best regards.
> > -- 
> > Dr. Sergio L. Palacios
> > Profesor Titular de Fsica Aplicada
> > Dpto. de Fsica--Facultad de Ciencias
> > Universidad de Oviedo
> > C/ Calvo Sotelo s/n
> > Oviedo 33007
> > Spain
> > Phone: +34 98 5 10 28 48
> > Fax: +34 98 5 10 33 24
> > e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> > 
> >
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> -- 
> Dr. Sergio L. Palacios
> Profesor Titular de Fsica Aplicada
> Dpto. de Fsica--Facultad de Ciencias
> Universidad de Oviedo
> C/ Calvo Sotelo s/n
> Oviedo 33007
> SpainPhone: +34 98 5 10 28 48
> Fax: +34 98 5 10 33 24
> e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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> 
> 
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-- 
Dr. Sergio L. Palacios
Profesor Titular de Física Aplicada
Dpto. de Física--Facultad de Ciencias
Universidad de Oviedo
C/ Calvo Sotelo s/n
Oviedo 33007
Spain
Phone: +34 98 5 10 28 48
Fax: +34 98 5 10 33 24
e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es

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