[Wien] error in DOS

[abderrazek khireddine]

Thanks

في الثلاثاء، 22 ديسمبر 2020 13:18 Peter Blaha <pblaha at theochem.tuwien.ac.at>
كتب:

> It is difficult to help with this kind of information, but 2 hints I can
> give you:
>
> a)   x tetra -p   !!!   tetra does not take a -p switch. Do
>       x tetra -h         to see all possible switches for tetra.
> However, most likely, this switch did not produce an error.
>
> b) Most likely your case.int files are wrong (you did not show them).
> After you created the case.int file, look at it and edit it by hand
> (check out the UG how it should look like).
>
> Also: did you use w2web or the command line ???
>
> On 12/21/20 9:30 PM, abderrazek khireddine wrote:
> > Hi,
> > When calculating DOS, sometimes i facing a following problem:
> > for Commandline: *x tetra -p
> > *
> > *
> > *
> >   covered volume (%)  0.000000000000000E+000
> >   LEGAL END TETRA
> > 3.8u 0.0s 0:03.91 99.4% 0+0k 0+248io 0pf+0w
> >
> > Here all values are zero
> > or
> >
> > covered volume (%)   100.000000000000
> >   LEGAL END TETRA
> > 4.3u 0.0s 0:04.41 100.0% 0+0k 0+296io 0pf+0w
> >
> > but it calculate only total DOS, although the input is :
> > total 1 tot,s,p,d 2 tot,s,p,d 3 tot,s,p,d 4 tot,s,p,d 5 tot,s,p,d
> > best regards.
> >
> > ‫في الاثنين، 21 ديسمبر 2020 في 9:29 م تمت كتابة ما يلي بواسطة
> > ‪abderrazek khireddine‬‏ <‪aalarrkh at gmail.com
> > <mailto:aalarrkh at gmail.com>‬‏>:‬
> >
> >     Hi,
> >     When calculating DOD, sometimes i facing a following problem:
> >     for Commandline: *x tetra -p
> >     *
> >     *
> >     *
> >       covered volume (%)  0.000000000000000E+000
> >       LEGAL END TETRA
> >     3.8u 0.0s 0:03.91 99.4% 0+0k 0+248io 0pf+0w
> >
> >     Here all values are zero
> >     or
> >
> >     covered volume (%)   100.000000000000
> >       LEGAL END TETRA
> >     4.3u 0.0s 0:04.41 100.0% 0+0k 0+296io 0pf+0w
> >
> >     but it calculate only total DOS, although the input is :
> >     total 1 tot,s,p,d 2 tot,s,p,d 3 tot,s,p,d 4 tot,s,p,d 5 tot,s,p,d
> >     best regards.
> >
> >
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> >
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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