[Wien] partial charge density distribution
TSUCHIURA Hiroki
tsuchi at eagle.ocn.ne.jp
Thu Jun 5 12:04:57 CEST 2008
Dear Pavel,
Thank you very much for your advice. I have tried it several
times on NdFe5 system, but the job was crashed immediately
with the messages attached below. Of course we are using
the newest version of Wien2k_08.2.
Could you please help me again?
Best regards,
Hiroki
Our NdFe5.in2eece file is,
----------------------------------------------------------------
TOT EECE (TOT,FOR,QTL,EFG,FERMI)
-9.0 84.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
1
1 1 3
0 0 2 0 4 0 6 0 6 6
0 0 2 0 3 3 4 0 5 3 6 0 6 6
0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
----------------------------------------------------------------
the messages are,
----------------------------------------------------------------
*** glibc detected *** malloc(): memory corruption: 0x0000000000fc2010 ***
forrtl: error (76): Abort trap signal
Image PC Routine Line Source
libpthread.so.0 0000003B7860C5B0 Unknown Unknown Unknown
libc.so.6 0000003B7792E25D Unknown Unknown Unknown
libc.so.6 0000003B7792FA5E Unknown Unknown Unknown
libc.so.6 0000003B779635E1 Unknown Unknown Unknown
libc.so.6 0000003B77969C40 Unknown Unknown Unknown
libc.so.6 0000003B7796B682 Unknown Unknown Unknown
libc.so.6 0000003B7792C9DC Unknown Unknown Unknown
lapw2 00000000004B6DCD Unknown Unknown Unknown
lapw2 00000000004B683E Unknown Unknown Unknown
lapw2 00000000004B9E37 Unknown Unknown Unknown
libpthread.so.0 0000003B7860C5B0 Unknown Unknown Unknown
lapw2 00000000004A76C8 recpr_.L 85 recpr.f
lapw2 00000000004A3B49 recfil_.L 106 recfil.f
lapw2 0000000000486FE9 MAIN__ 249 lapw2_tmp_.F
lapw2 0000000000403762 Unknown Unknown Unknown
libc.so.6 0000003B7791C3FB Unknown Unknown Unknown
lapw2 00000000004036AA Unknown Unknown Unknown
----------------------------------------------------------------
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Pavel
> Novak
> Sent: Monday, June 02, 2008 7:04 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] partial charge density distribution
>
> Dear Hiroki,
>
> to run the eece calculation you have to install the most recent
> WIEN2k version. After converging your calculation you run:
>
> x lapw2 -eece -up (-so, -c if needed)
> x lapw2 -eece -dn
>
> and you will find the f-density in case.clmvalupeece, case.clmvaldneece
> files. To run the above commands you have to prepare by hand the input
> file case.in2eece (or case.in2ceece for complex case). This is easy:
> take the input to lapw2 (case.in2), modify the first line and add nf+1
> lines, where nf is number of atoms for which you wish to calculate the
> f density. Selfexplaining example is below
> in2eece file
> TOT EECE (TOT,FOR,QTL,EFG,FERMI) ! new EECE
> -9.0 25.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES
> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
> 1 ! nf
> 1 1 3 ! iatom (index of atom in .struct, number of l, l)
> 0 0 2 0 4 0 4 4 6 0 6 4
> 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4
> 14. GMAX
> NOFILE FILE/NOFILE write recprlist
>
>
>
> in2 file
> TOT (TOT,FOR,QTL,EFG,FERMI)
> -9.0 25.0 0.50 0.05 EMIN, NE, ESEPERMIN,
> ESEPER0
> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
> 0 0 2 0 4 0 4 4 6 0 6 4
> 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4
> 14. GMAX
> NOFILE FILE/NOFILE write recprlist
>
> Regards
> Pavel Novak
>
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp at fzu.cz
>
> On Tue, 27 May 2008, TSUCHIURA Hiroki wrote:
>
> > Dear Wien users:
> >
> > Hi, I'm trying to calculate the 4f charge density distributions
> > inside MT-spheres. The following Q&A shows a way to do it, but
> > I could not find out how to carry out "use lapw2 in a way as
> > it is done in runeece_lapw".
> > I would be very happy if you would give some more explanation.
> >
> > Best regards,
> > Hiroki
> >
> > > -----Original Message-----
> > > From: wien-bounces at zeus.theochem.tuwien.ac.at
> > > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
> Peter
> > > Blaha
> > > Sent: Wednesday, March 12, 2008 10:23 PM
> > > To: A Mailing list for WIEN2k users
> > > Subject: Re: [Wien] partial charge density distribution
> > >
> > > A l-decomposition (not lm !) is in principle possible. You have to
> use
> > > the "hybrid-functional" methods,
> > > i.e. use lapw2 in a way as it is done in runeece_lapw. There a
> "d"-density
> > > is calculated.
> > >
> > > hortamani schrieb:
> > > > Dear Wien2k users,
> > > >
> > > > Is it possible to get partial (lm-like) charge density distribution
> > > inside MT-sphere?
> > > > I mean, angular momentum decomposition of the
> > > > charge plots in order to see they belong to which orbital.
> > > >
> > > >
> > > > Best regards,
> > > > Mahbube.
> > > >
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> > > --
> > >
> > > 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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> >
> >
> >
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>
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