[CP2K:3970] How to open the EXTERNAL FILE in CP2K

Iain Bethune ibet... at epcc.ed.ac.uk
Wed Aug 8 06:57:07 UTC 2012

Unit 6 is normally connection to standard output in Fortran, so you'll need to use a different unit number.

Alternatively, there are subroutines in cp_files.F to open and close files, ensuring a valid unit number is chosen for you.


- Iain


Iain Bethune
Applications Consultant, EPCC

Email: ibet... at epcc.ed.ac.uk
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On 7 Aug 2012, at 22:30, bharat wrote:

> Dear experts,
> I can not open the external file with the following command in CP2K. I added the following command in semi_empirical_int_ana.F file.
> ****************************************************************************************************
>        OPEN(UNIT=6, FILE="test.txt", ACTION="write", STATUS="new")
>         write(6,*) "My xab value is: ",xab
>         close(6)
> *****************************************************************************************************
> Can you please help me to open the external file and write the specific parameters during job run?
> Thank you in advance.
> Sincerely,
> Bharat Sharma
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