The CASINO forum

Hi Vladimir, Although I have not tried it in practice, stop_method keyword looks cool, Glad to hear it! However, you're unlikely to be able to try it in practice, as it only exists in my private development version of CASINO. I got about 95% of the way through implementing it in preparation for the ...

Hi Abhiroop,

Sorry - I'm not ignoring you. Very very busy at the moment; will try to look at it sometime in the next few days.

Mike

Read the manual, sadly.. You don't compile stuff in the CASINO distribution by directly invoking the compiler. The gaussiantoqmc utility depends on multiple files being compiled then linked together into a single executable. This is done according to the instructions encoded in the makefiles. So sit...

Hi Vladimir, Just being dragged out of house by family to go out for dinner. Som aspects of these questions are addressed in my talk from last years TTI conference: http://www.tcm.phy.cam.ac.uk/~mdt26/tti_talks/qmcitaa_14/towler_tti2014.pdf Have a read of that and let me know what you think - see th...

Hi Katharina, Depends on the nature of the disks in question. Here in the Cambridge TCM group, the /home directories live on a central file server and are NFS exported to individual machines, whilst the /scratch disk is always a local disk. Thus, reading and writing to /home will be a lot slower bec...

Hi Abhiroop,

If you want me to devote some time to answering your question, you need to tell me what version of PWSCF you're using..

Cheers,
Mike

Hi Vladimir, So yes, the reblock utility is used to calculate the forces from the info in the vmc.hist file. I've just checked it over, and it seems to work. However, I have cleaned up the output a bit (the forces guy Alex had a very interesting notion of the English language..) and I've fixed a sma...

Hi Vladimir, The way that CASINO detects whether atoms defined by the external code are pseudoatoms or not is more difficult than you might think (because it relies on the external code and/or the converter behaving nicely, which can't be assumed). If I can quote the DIARY entry 2.13.379 from one of...

Because - to a first approximation - no-one has ever used forces in CASINO, it seems that no-one bothered to update plot_hist to allow plotting the forces. It's not difficult, and I'll implement it tonight if I have time.. The reblock utility will calculate the forces for you from vmc.hist. I'll che...

Thanks.. Repeat question: what version of PWSCF were you using?