[Pw_forum] error in pwcond.x calculations

[Gabriele Sclauzero]

ErJun Kan wrote:
> Dear all, 
> 
> I have reduced the size of cell, it still does not work. 
> what is the problem? thank you.

I think that pwcond was not programmed in order to work with ibrav=0. Why don't you use an 
orthorhombic cell type? You should be able to specify atomic positions of your system also 
with that ibrav.

> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> !and the pwcond.x calculation part:
>  &inputcond
>     outdir='./',
>         prefixl='gan',
>     prefixs = 'gan'

Another problem could be here: why do you specify the same prefix for both left lead and 
scattering region? Are you sure you understood the meaning of those prefixes? If not, 
please try to read some documentation and if it's still not clear you can ask to this forum.


>     tran_file='trans.gan1',
>     ikind=1,
>     iofspin = 2
>     energy0=2.95d0,
>     denergy=-0.1d0,
>     ewind=3.d0,
>     epsproj=1.d-6,
>     nz1 =6 
>  /
>     1
>     0.0  0.0  1.0
>    20 
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> For electric conductivity calculations, the error signals:
> 
>       k(    1) = (   0.0000000   0.0000000), wk =   1.0000000
> 
>  ngper, shell number =           211           62
>  ngper, n2d =           211          211
> Application 2036109 exit signals: Killed
> Application 2036109 resources: utime 0, stime 0
> 
> Becasue the number of atoms is small now, I do not think the problem is caused
> by out of memory.

Sorry, but wouldn't it be nice if you sign your posts and provide affiliation? (since this 
is the netiquette of this forum). Thanks!

BTW, the name of Paolo is Paolo, not Palo...

Gabriele



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| Gabriele Sclauzero, PhD Student                  |
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