CASTEP Tools#

Utilities for analyzing CASTEP calculations.

castep-scf-info - SCF Analysis#

Extract and display the number of SCF iterations for each geometry step.

Usage#

matchest castep-scf-info DOT_CASTEP

Output#

15
12
10
8
7
...

Each line shows the number of SCF iterations for that geometry step.

castep-timing - Timing Analysis#

Analyze timing information from CASTEP calculations.

Usage#

matchest castep-timing DOT_CASTEP

Output#

Average time on each electronic loop : 12.345 s
Average time on each ionic loop      : 185.234 s
K-point parallelisation              : 4
G-vector parallelisation             : 8
Total number of processsors          : 32

Provides:

  • Average electronic SCF loop time

  • Average ionic (geometry) loop time

  • Parallelization settings (k-point, G-vector)

  • Total MPI processes used