How to analyze results

How to check the status of a calculation/workflow?

• Using verdi process status <process_pk>: this will display a tree-like diagram containing the called processes.

• For a VaspCalculation, one can use verdi calcjob <sub_command> <calculation_pk> commands to show its info, commonly used sub-commands are:

  • inputls: List the input files.

  • inputcat: Print an input file. The name of the file needs to be passed following the pk, if no default calculation input file is defined (default is INCAR). The submission script can be displayed by passing _aiidasubmit.sh.

  • outputls: List the output files.

  • outputcat: Same as inputcat but print an output file instead. The default output is OUTCAR.

  • remotecat: Same a outputcat but can be used for running calculations.

  • gotocomputer: This command will take the current shell to the running folder of submitted calculation, which is very useful for inspecting running calculation/check the correctness of the input files and the submission script.

  • res: Print the results of a calculation to the screen. This will display the misc output of a VaspCalculation.

  • cleanworkdir: Clean the working directly of a calculation.

Note

The verdi calcjob command is inspecting a Calculation. A workflow may launch many calculation. In this case, one can use verdi process status to find the pk of calculations that have been launched.

• Finished workflows can be dumped to the disk using verdi process dump command. This will create a multi-level directory containing the launched processes.

• This plugin provides a command aiida-vasp tools export which can be used to export completed calculations and workchains. The output if similar to verdi process dump with some differences:

  • The input and output files of VaspCalculations are collected into a single folder, mimicking normal VASP calculations.

  • A --include-potcar option can be passed so the POTCAR file of each calculation is re-created. This is not the case when using verdi process dump, since the exact POTCAR content is not included in the provenance graph in order for the data to be sharable (for licensing reasons).

How to obtain forces and stress of each ionic step

By default, only the forces, stress and energies of the last ionic step are stored in the misc output. If you want those for each ionic step, you can modify the parser to enable the output trajectory node:

from aiida.orm import WorkflowFactory
VaspWorkChain = WorkflowFactory('vasp.vasp')
builder = VaspWorkChain.get_builder()
settings ={'parser_settings': {'include_node': ['trajectory']}}
builder.settings = settings