GTH_BASIS_SETS CANNOT BE OPENED

[huan... at mail.huji.ac.il]

Dear Dj MG,

One of the possible reasons for this problem might be the GTH_BASIS_SETS 
file is not in the work directory. 
Maybe you run new simulations in different directory (the folder you 
created different from your previous H3O^+ H2O job).

Your previous posted QM/MM problems might be the same reason. 

In summary, all files read by CP2K, including BASIS SETS, POTENTIALS, 
dftd3, and the RESTART, WFN files which you might use in future for 
restarting your calculations, must be in the same directory as the input 
file. You can copy those files to your work directory *Or you need to 
specify the directory for those files.* So that the CP2K program is able to 
read the information in this files.

For example, the files in my computer,
  
BASIS_SET_FILE_NAME  */opt/cp2k/data/*GTH_BASIS_SETS
POTENTIAL_FILE_NAME */opt/cp2k/data/*GTH_POTENTIAL

MM_POTENTIAL_FILE_NAME  */opt/cp2k/data/*MM_POTENTIAL

PARAMETER_FILE_NAME  */opt/cp2k/data/*dftd3.dat

Hope it would be helpful.

All the best,
Huan
.



On Saturday, July 16, 2016 at 10:52:55 AM UTC+3, Dj MG wrote:
>
> GENERATE|  Preliminary Number of Bonds 
> generated:                             0
>  GENERATE|  Achieved consistency in connectivity generation.
>  CHARGE_INFO| Total Charge of the Classical System:                     
> 1.515000
>
>  FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K 
> GOES!
>  FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, 
> Opbends and 1-4
>  FORCEFIELD| All missing parameters will not contribute to the potential 
> energy!
>  FORCEFIELD| Activate the print key FF_INFO to have a list of missing 
> parameters
>
>
>  SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions 
>               Due to 2 different atomic kinds
>   ...1  ...2  ...3
>  SPLINE_INFO| Number of unique splines computed:            1
>  SPLINE_INFO| Done
>
>  SPLINE_INFO| Generating 3 splines for NONBONDED interactions 
>               Due to 2 different atomic kinds
>   ...1  ...2  ...3
>  SPLINE_INFO| Number of unique splines computed:            1
>  SPLINE_INFO| Done
>
>
>  ********************************************
>  *** ERROR in open_file (MODULE cp_files) ***
>  ********************************************
>
>  *** The specified OLD file <GTH_BASIS_SETS                 > cannot be 
> opened. It ***
>  *** does not exist.                                                   ***
>
>  *** Program stopped at line number 399 of MODULE cp_files ***
>
>  ===== Routine Calling Stack ===== 
>
>             5 read_qs_kind
>             4 create_qs_kind_set
>             3 quickstep_create_force_env
>             2 qmmm_create_force_env_low
>             1 CP2K
>
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