Stanislav Avdoshenko s.avdo... at gmail.com
Tue Mar 15 22:29:56 UTC 2016

 Dear CP2k team,

I was checking on various CDFT schemes available in CP2k source
(BECKE_RESTRAINT, DDAPC_RESTRAINT etc.) it worked just fine, but didn't
really fit all my needs. I've decided to look into EXTERNAL_DENSITY control
and ZMP constrains. I've tried "this and that", but alas it did work at
all. The "rho not associated" error appears all the time, while the
EXTERNAL_DENSITY block is in a job-script.

Thus, I'm not sending a minimal example as it is fairly trivial. Simply add
to any QS/DFT script the following lines:


and outcome will be always the same:

* ___ *
* / \ *
* [ABORT] *
* \___/ rho not associated *
* | *
* O/| *
* /| | *
* / \ qs_rho_methods.F:149 *


Are there any special tricks or fixes one should know before trying this

Thank you, Stas

* ,;;;,*
*Dr. Stas M. Avdoshenko*
*IFW Dresden, IFF*
*www*: HOME <http://users.ices.utexas.edu/~stas/>
*ResearchID: RID <http://www.researcherid.com/rid/G-2578-2010>*
*Research G: RG
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