sylviancadars

Problem with PROJECT and PROJECT_NAME sections

1

Dear aiida-cp2k developpers, Using cp2k-input-tools to generate parameters from an existing CP2K input file that can then be used in the aiida-cp2k builder, my test calculation failed with the following...

How to set multiple basis set files in aiida-cp2k builder

4

Hi, I am trying to execute via aiidza-cp2k an example of CP2K calculation wherein the sample input file points to 2 distinct basis set files in the [DFT] section :...

Issue with Trajectory.extend()

3

Dear pymatgen developpers, I am facing an issue with the extend() method of Trajectory instances created from Vasprun.to_trajectory(). Attached below is a tests containing three subsequent MD runs conducted on...

Use last structure from a VaspRelaxWorkchain failed with exit code 401 (maximum number of iterations exceeded)

4

Dear aiida-vasp developpers, I am working on a workflow that sequentially performs 'VaspRelaxWorchain's. When the max number of ionic steps is reached, the VaspRelaxWorchain is repeated up to inputs.max_iterations times....

Dear aiida-cp2k developpers, I have been struggling for quite some time now trying to run something as simple as a structure relaxation with variable cell and atomic positions. The problem...