[CP2K-user] [CP2K:15022] CP2K V6.1/V8.1 Using Input Files in &TOPOLOGY section

[Dirk Buddensiek]

Hi Tiziano,
great, it works. Thanks a lot.
Kind regards
Dirk



Dr. Dirk Buddensiek 
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-----Ursprüngliche Nachricht-----
Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Tiziano Müller
Gesendet: Sonntag, 28. März 2021 18:09
An: cp... at googlegroups.com
Betreff: Re: [CP2K:15022] CP2K V6.1/V8.1 Using Input Files in &TOPOLOGY section

Hi Dirk,

is it possible that you have trailing whitespaces (probably 2 tabs) after the filename in the input file? The output at least suggests it:

    Coordinate file <3_Thiobenzamid_ERWEITERT-pos-1		> not found

Note the whitespace after ...pos-1 and the delimiter `>`.

Best,
Tiziano

On 3/28/21 12:36 PM, Ubi Ubu wrote:
> Dear all,
> tried to run a CELL_OPT calculation using an input file in &Topology 
> section. Got the error message file not found.
> The file is definitely in the directory and is copied to the working 
> directory. Tried it with and without file extension. Same result  in 
> both cases. Also tried different formats (CIF, XYZ). Nothing changed. 
> It would be fine if somebody has an idea what went wrong.
> Kind regards
> Dirk
> 
> PS. Please find enclosed three files a)the INPUT b) the Bash-Script c) 
> the Output The Bash-Script used v6.1. But same results with recently 
> installed 8.1
> 
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Tiziano Müller
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