[Columbus] Densav.x utility

[Thomas Mueller]

On Tue, 23 Apr 2013, Zhen Lu wrote:

> Does anyone have any experience using the densav.x utility? I want to average 2-10 nocoef files from converged calculations. I assume I need some kind of
> directory structure for this to happen, but the documentation is sparse. If I simply put the two nocoef files in a directory with what I believe to be the
> right formatting:

   You need to use namelist compatible input format

  &input
   nentry=2
   fnames(1)="mocoef-t"
   fnames(2)="mocoef-q"
   factor(1)=1.0d0
   factor(2)=1.0d0
  &end

  It is assumed that all files specified with fnames(*) are
  NOs, i.e. the file contains header, coefficients and occupation numbers.

Regards,

Thomas


>
> nentry:2
>  fnames(1) : mocoef-t
>  fnames(2) : mocoef-q
>  factor(1) : 1
>  factor(2) : 1
>
> for the densavin, I get an error like this:
>
>  readmo: opening
>  x
>
>  bummer (fatal):couldnt open nocoef file                      0
>
>
> Any help would be much appreciated. Thanks!
> --
> Zhen
>
>

-----------------------------------------------------------
Dr. Thomas Mueller
Institute for Advanced Simulation (IAS)
Juelich Supercomputing Centre (JSC)

Phone:  +49-2461-61-3175
Fax:    +49-2461-61-6656
E-mail: th.mueller at fz-juelich.de
WWW:    http://www.fz-juelich.de/jsc/

JSC is the coordinator of the
John von Neumann Institute for Computing (NIC)
and member of the
Gauss Centre for Supercomputing (GCS)
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