[Wien] total DOS error message

[Jorissen Kevin]

probably ****** in your qtl-file?
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Sergio L. Palacios Diaz
Verzonden: di 19-10-2004 14:50
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: RE: [Wien] total DOS error message



> Are you sure you ran both x lapw2 -qtl -up *and* x lapw2 -qtl -dn?
> 
>
> Kevin Jorissen

Dear Kevin,

yes, I am sure. The problem arises when executing TETRA and not LAPW2.
> 
> EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
> Dept. of Physics
> 
> UA - Universiteit Antwerpen
> Groenenborgerlaan 171
> B-2020 Antwerpen
> Belgium
> 
> tel  +32 3 2653249
> fax + 32 3 2653257
> e-mail kevin.jorissen at ua.ac.be
> 
>
> ________________________________
>
> Van: wien-admin at zeus.theochem.tuwien.ac.at namens Sergio L. Palacios Diaz
> Verzonden: di 19-10-2004 12:28
> Aan: wien at zeus.theochem.tuwien.ac.at
> Onderwerp: [Wien] total DOS error message
>
>
>
> Hello Wien2k users!
>
> When I try to calculate total DOS for fcc-Fe using w2web I get the
> following error message for SPIN UP case. However, when I do the same
> for SPIN DOWN everything works fine. I am puzzled.
>
>
> PGFIO-F-231/formatted read/unit=4/error on data conversion.
>  File name = vol_3.66.qtlup    formatted, sequential access   record = 1346
>  In source file tetra.f, at line number 171
> 0.020u 0.000s 0:00.00 0.0%      0+0k 0+0io 161pf+0w
>
> How can I fix this problem?
>
>
>
> --
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
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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