[Wien] error in DOS

[Peter Blaha]

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
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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
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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