[Wien] QTL Projection f-7/2

[Pavel Novak]

Dear David,

next week I expect to correct qtl, so this error will no longer appear.

Regards
Pavel

_________________________________________________
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 30 Aug 2008, D.A. Tompsett wrote:

> Dear Peter,
>           thank you for the help on the f-7/2 projections. I was able to
> get the f-7/2 projection of the DOS to work well for the simple Hf example
> that you suggested.
>
> However, when I attempt to use QTL on my f-system which is Yb based I
> receive strange errors. With QSPLIT=0,-1 I receive: *** glibc detected ***
> malloc(): memory corruption: 0000000000071eb00 *** forrtl: error (76): IOT
> trap signal
>
> and the process hangs in the shell. If I remove the Yb atoms from
> consideration in case.inq the problem disappears. Also, I attempted
> removing some orbitals from case.inq for the Yb atom, but the problem still
> occurs even if I only consider the s(L=0) projection.
>
> With QSPLIT=-2 I receive: forrtl: severe (64): input conversion error, unit
> 29, file /home/dat36/Wien2k/Calcs/YbSOSp/BackupSO/DOS/YbSOSp/fort.29 Image
> PC Routine Line Source qtl 00000000004ED992 Unknown Unknown Unknown qtl
> 00000000004EBE76 Unknown Unknown Unknown qtl 00000000004C28A0 Unknown
> Unknown Unknown qtl 0000000000497BB2 Unknown Unknown Unknown qtl
> 0000000000497813 Unknown Unknown Unknown qtl 00000000004AA977 Unknown
> Unknown Unknown qtl 000000000041C6A2 Unknown Unknown Unknown qtl
> 000000000040E748 Unknown Unknown Unknown qtl 00000000004131EF Unknown
> Unknown Unknown qtl 0000000000403BEA Unknown Unknown Unknown libc.so.6
> 0000003179B1C40B Unknown Unknown Unknown qtl 0000000000403B2A Unknown
> Unknown Unknown 234.150u 48.660s 4:43.31 99.8% 0+0k 0+0io 0pf+0w error:
> command /home/dat36/Wien2k/qtl upqtl.def failed
>
> upqtl.error simply reads 'Error in QTL' I looked through the other output
> files and can not find any information about the error.
>
> Thank you for any help,
> David.
>
> On Aug 26 2008, Peter Blaha wrote:
>
> > At present (this constraint will be relaxed in the next version) any
> > QTL-calculations including SO must be done with a spin-polarized setup
> > (even in a non-magnetic case, you have to initialize "spin-polarized",
> > but then can use "runsp_c -so ", and x qtl -up -so
> >
> > Yes, you have to use -1 or 0 for QSPLIT. Look into the header of case.qtl
> > or case.qtltext, where it is indicated (there might be a slight
> > inconsistency in the present release?).
> >
> > I suggest you do simple Hf first, where the semicore 4f states split and
> > it should be rather obvious what is 7/2 and ...
> >
> >D.A. Tompsett schrieb:
> >> Dear All,
> >>         I am using the latest WIEN2k_08.2.
> >>
> >> I am working on a 4f metallic system and am interested in using QTL to
> >> investigate the occupation of the J=7/2 f-states. I would like to get
> >> the charge projection of the J=7/2 states to be able to make some
> >> comment about the valence of my system.
> >>
> >>>From the documentation I can not see how to set the parameters in the
> >> case.inq file for QTL. The UG refers to 'QTL - technical report', but I
> >> have been unable to find it on the Wien2k site or the web.
> >>
> >> I suspect that I will need QSPLIT=-1 or 0, but do not know how to refer
> >> to the states in this basis.
> >>
> >> Thank you for any help,
> >> David A. Tompsett
> >> Quantum Matter Group
> >> Cavendish Laboratory
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
> --
> David A. Tompsett
> Quantum Matter Group
> Cavendish Laboratory
> J. J. Thomson Avenue
> Cambridge CB3 0HE
> U.K.
> Tel: +44 7907 566351 (mobile)
> Fax: +44 1223 337351
> http://www-qm.phy.cam.ac.uk/
>
>
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