Search found 239 matches
- Thu Jun 04, 2015 11:15 am
- Forum: The CASINO program
- Topic: Equilibration vs statistics accumulation steps in DMC
- Replies: 6
- Views: 14282
Re: Equilibration vs statistics accumulation steps in DMC
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 ...
- Wed Jun 03, 2015 4:02 pm
- Forum: Computational electronic structure
- Topic: Error in routine pw2casino : Mismatch in computed energy
- Replies: 7
- Views: 52907
Re: Error in routine pw2casino : Mismatch in computed energy
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
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
- Wed Jun 03, 2015 8:20 am
- Forum: The CASINO program
- Topic: gaussiantoqmc
- Replies: 2
- Views: 8016
Re: gaussiantoqmc
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...
- Sun May 31, 2015 4:13 pm
- Forum: The CASINO program
- Topic: Equilibration vs statistics accumulation steps in DMC
- Replies: 6
- Views: 14282
Re: Equilibration vs statistics accumulation steps in DMC
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...
- Tue May 26, 2015 7:06 am
- Forum: The CASINO program
- Topic: CASINO on scratch directory
- Replies: 1
- Views: 7460
Re: CASINO on scratch directory
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...
- Mon May 25, 2015 6:57 am
- Forum: Computational electronic structure
- Topic: Error in routine pw2casino : Mismatch in computed energy
- Replies: 7
- Views: 52907
Re: Error in routine pw2casino : Mismatch in computed energy
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
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
- Tue May 19, 2015 12:26 pm
- Forum: The CASINO program
- Topic: Calculation of forces in QMC
- Replies: 15
- Views: 48921
Re: Calculation of forces in QMC
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...
- Tue May 19, 2015 2:26 am
- Forum: The CASINO program
- Topic: Calculation of forces in QMC
- Replies: 15
- Views: 48921
Re: Calculation of forces in QMC
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...
- Sun May 17, 2015 10:20 am
- Forum: The CASINO program
- Topic: Calculation of forces in QMC
- Replies: 15
- Views: 48921
Re: Calculation of forces in QMC
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...
- Sun May 17, 2015 9:51 am
- Forum: Computational electronic structure
- Topic: Error in routine pw2casino : Mismatch in computed energy
- Replies: 7
- Views: 52907
Re: Error in routine pw2casino : Mismatch in computed energy
Thanks.. Repeat question: what version of PWSCF were you using?