[CP2K:4905] Starting a CP2K calculation from a user supplied charge density file?

[Lianheng Tong]

Hi Juerg,

Thank you very much for the confirmation. Matt (Watkins, from UCL) has just 
implemented such a hack. 

Best regards,

Lianheng


On Tuesday, 21 January 2014 08:27:56 UTC, jgh wrote:
>
> Hi 
>
> I don't think this is possible without changes to the code. 
> Depending on what you really want to do a more or less elaborate 
> hack is necessary. 
>
> regards 
>
> Juerg Hutter 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie                  FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Lianheng Tong 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 01/20/2014 04:43PM 
> Subject: [CP2K:4905] Starting a CP2K calculation from a user supplied 
> charge density file? 
>
> Hi all, 
>
> This is my first post. 
>
> I am wondering if anyone knows a way of calculating the 
> non-self-consistent DFT energy from an initial subsystem structure and a 
> user supplied electron density file (such as in CUBE format).  The exact 
> format for the charge density is not that important, as we can convert. 
>
> Thank you very much in advance! 
>
> Best regards, 
>
> Lianheng 
>
>
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