10. Upload potential datasets to the AiiDA database

To run a VASP calculation, potentials (the POTCAR file content) have to be uploaded to the database. For more details regarding the handling of the potentials, please see Potentials.

If you have a valid license you can download the VASP potentials at their download service and follow Production ready potentials. If not, you are probably following a tutorial, so please follow Tutorial potentials.

Tutorial potentials

In case you are following the tutorials, we only have to upload the tutorial potentials, which are already available on the public VASP wiki. We have conveniently collected them in an archive for you do download. Let us go trough the procedure of uploading this set of potentials to the database.

  1. First, download the file to some convenient location:

    wget https://github.com/aiida-vasp/aiida-vasp/raw/develop/tutorials/vasp_potentials.tar.gz
  2. Untar it:

    tar xvzf vasp_potentials.tar.gz

#. Go into the vasp_potentials directory. We will now upload the potentials using the custom commands created for the POTCAR data types:

verdi data vasp-potcar uploadfamily --name pbe --description "A few tutorial PBE potentials"
  1. This will upload the potentials into the database and hash them. E.g. you will not be able to have multiple entries of one potential in the database. Also, in the calculations, only the hash is used such that the POTCAR data (which is covered by license) is not revealed. This should complete with a message that three potentials was found and uploaded.

Production ready potentials

Usually, most VASP users have a potential set (or several) they like to use. Here we assume this is the modified PBE potential that are GW ready and was supplied with VASP.5.4.4. First, make sure you have the archive, potpaw_PBE.54.tar located somewhere. Here we assume it is placed in here $HOME/myaiida/potpaw_PBE.54.tar. Execute the following command to upload the whole family to the database:

verdi data vasp-potcar uploadfamily --path=$HOME/myaiida/potpaw_PBE.54.tar --name=PBE.54 --description="PBE potentials for version 5.4.4"
skipping file /home/username/potpaw_PBE.54/H_AE/POTCAR - uploading raised <type 'exceptions.IndexError'>list index out of range
POTCAR files found: 327. New files uploaded: 326, Added to Family: 326

You can ignore the error, which is caused by one of the potentials not complying to the usual standard.

The name and description are not optional and have to be specified. The path could be either an archive, or one could use a folder name. It is also possible, not to specify path, but then you the plugin will traverse all folders from the one the above command is executed from and try to upload all potentials it finds to the given family.