- Am I eligible for an academic license and if so what must I do?
- If I am not eligible for an academic license, how can I obtain CASTEP?
- Where can I get help running CASTEP?
- I posted to the CASTEP email list asking for help but nobody answered. What can I do to get an answer?
- How can I check whether my geometry optimization really converged??
- My BFGS geometry optimization did not converge. What can I do??
- Which geometry optimization method should I use??
- Should I trust the "Estimated frequency and bulk modulus" printed by a geometry optimisation??
Bandstructure and DOS
- How can I quickly generate a density-of-states plot?
- How can I plot partial densities of states?
- How can I generate an electronic density of states with the sharp features I expect?
- How can I generate a bandstructure plot?
- How can I generate a publication quality electronic band structure with the bands properly joined up?
- My bandstructure looks a mess with many very short segments.
- How can I checkpoint and restart a bandstructure calculation?
Phonon and related calculations
- How can I do a phonon calculation with DFT+D?
- My Raman calculation gives huge numbers or nonsense or "*" characters for the intensity. Why?
- How can I perform a "mode-following"calculation explore the energy of a function of amplitude for a particular phonon mode?
- I performed a phonon DOS calculation. Do I need to repeat all that calculation if I want dispersion curves as well?
- How can I generate a phonon DOS with both sharp and curved features as in textbook examples? I just get a wiggly mess from dos.pl.
Magnetic resonance calculations
- For what kind of molecules and crystals can CASTEP provide reliable NMR predictions?
- I completed a NMR ab initio simulation, now how can I compare it with my experimental spectra?
- How can I checkpoint and restart a MAGRES calculation?
- Which pseudopotential library should I use for functionality which only works with norn-conserving pseudopotentials??
- What pseudopotential libraries are available for use with CASTEP??
Postprocessing and Visualisation
- How can I create an animation of a geometry optimisation or MD trajectory from my calculation??
- How can I create an animation of phonon modes from my calculation??
- How can I visualise the results of an NMR chemical shift calculation?
- How can I visualise electron density or spin density??
Run-time failure messages
- My run aborted with a message of the type "Error XXXX: Failed to open YYYY file"
- wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion
- Error writing wavefunction coefficients to file in wave_write_all_par
- Error reading wavefunction coefficients from file in wave_read_all_par
Interfacing with other codes
- I already have a run set up in Abinit/Quantum Espresso/VASP. How can I set up a similar calculation using CASTEP??
- How can I convert my CASTEP run output to use the Henkelman Bader analysis code??
General problems getting a run to work
- How should I choose the best number of cores for a parallel run on Archer??
- My job stopped before it reached the end. How can I find out how and why it failed??
- My HECToR/Archer job fails and the the messages in the PBS log file talk about the "OOM Killer". What does this mean??
- How many atoms can I sensibly include in my model??
- How can I check my input files do not have a mistake before submitting to the batch queue??
- How can I find out how much memory my run will use??