# Calculation record: fill in the research question and system name

## Goals and models
- Questions to be answered:
- Target quantities, definitions, units and comparison objects:
- Origin of structure, number of atoms, unit cell, composition and charge:
- Magnetic sequence, surface/defect/solvent/temperature, etc. assumptions:
- Structure file SHA-256:

## Methods and running environment
- VASP version, executable type, compilation function:
- PAW data set name/version/price electronic configuration/check value (without restricted POTCAR):
- Settings and basis for functional, dispersion, U/J, SOC, etc.:
- Truncation, k-grid and center, smearing, electron and force stopping conditions:
- Cluster/CPU/GPU, MPI ranks, number of threads, parallel labels:
- Input directory, submission script, and restart-file sources:

## Convergence and Completeness
- Evidence of normal end and stop reason:
- ENCUT, k-grid, supercell/vacuum and other tests and target quantity changes:
- Maximum residual force/stress, magnetic state, occupancy check:
- Task-specific checks such as phonon /NEB/MD:
- Failed attempts and handling:

## Results and evidence boundaries
- Numerical results, normalization and energy definition adopted:
- Post-processing tools/versions/scripts and image source files:
- Numerical error estimates, method errors and alternative models:
- The conclusion is a candidate prediction, computational verification, simulation extrapolation, or experimental verification:
- Unverified conditions and next steps: