What is missing in the scf wc ouput node?

[broeder-j]

Here we collect what should be included in the output node and track what was added.

• total magnetic moment cell last iteration
• total magnetic moment cell all all iterations

Current outputidict:

{
    "conv_mode": "density",
    "distance_charge": 7.73e-08,
    "distance_charge_all": [
        10.353553538,
        8.555203777,
...
        9.488e-07,
        7.73e-08
    ],
    "distance_charge_units": "me/bohr^3",
    "errors": [],
    "force_diff_last": "can not be determined",
    "force_largest": 0.0,
    "info": [],
    "iterations_total": 20,
    "last_calc_uuid": "f9822c97-1c80-4953-8c89-98e36a1f2675",
    "loop_count": 1,
    "material": "Fe2",
    "total_energy": -2545.6104803879,
    "total_energy_all": [
        -2545.6061757939,
        -2545.6052503587,
...
        -2545.6104803879
    ],
    "total_energy_units": "Htr",
    "total_wall_time": 542,
    "total_wall_time_units": "s",
    "warnings": [],
    "workflow_name": "FleurScfWorkChain",
    "workflow_version": "0.4.2"
}

[broeder-j]

total mag added in commit 1ec52b6