Search found 237 matches

by Mike Towler
Sat Aug 08, 2015 11:03 am
Forum: The CASINO program
Topic: VMC energy doesn't equal SCF one.
Replies: 7
Views: 7373

Re: VMC energy doesn't equal SCF one.

Hi guys,

I'm now been given access to these files - I'll try to find time to investigate the alleged problem this week.

Cheers,
Mike
by Mike Towler
Mon Jul 20, 2015 4:44 pm
Forum: The CASINO program
Topic: VMC energy doesn't equal SCF one.
Replies: 7
Views: 7373

Re: VMC energy doesn't equal SCF one.

It would be interesting to see why that is. Can you send me the input files?

Cheers
Mike
by Mike Towler
Sat Jul 04, 2015 6:16 am
Forum: The CASINO program
Topic: Exporting data from expval.dat
Replies: 5
Views: 6839

Re: Exporting data from expval.dat

Hi Lean, Unlike other density expval.dat files that I generated, this one didn't provide the G-vectors, so I got stuck. I believe there is something I just don't know, or missed in the manual. Just to add one quick thing: for finite systems the density is accumulated in real space not reciprocal spa...
by Mike Towler
Tue Jun 30, 2015 7:12 am
Forum: The CASINO program
Topic: Optimized decorrelation period
Replies: 3
Views: 4399

Re: Optimized decorrelation period

Hi Vladimir, It is right yes, but as explained above if vmc_nstep is greater than vmc_nconfig_write then internally CASINO will reduce vmc_decorr_period (in effect, the number of 'extra steps' per vmc_nstep ) right back down again, but in such a way that the config writes are still at least 10 steps...
by Mike Towler
Sat Jun 27, 2015 10:11 am
Forum: The CASINO program
Topic: Optimized decorrelation period
Replies: 3
Views: 4399

Re: Optimized decorrelation period

According to the manual, setting vmc_decorr_period to 0, the decorr period is automatically optimized. Indeed in the output I get something like "Optimized vmc_decorr_period: 5". Do I need to increase this number when performing varmin or emin calculations? It is easy to think that the vm...
by Mike Towler
Mon Jun 15, 2015 4:53 pm
Forum: General announcements
Topic: New server
Replies: 2
Views: 8113

Re: New server

Good point! :lol:
by Mike Towler
Mon Jun 15, 2015 8:58 am
Forum: General announcements
Topic: New server
Replies: 2
Views: 8113

New server

Dear all, Just to let you know that I've spent a few days building a new dedicated server for the various web sites that I run (which were all previously on the same shared server). The CASINO forum has now been moved to it, along with the main CASINO QMC site http://vallico.net/casinoqmc and the Ap...
by Mike Towler
Sun Jun 07, 2015 10:01 am
Forum: The CASINO program
Topic: Equilibration vs statistics accumulation steps in DMC
Replies: 6
Views: 6944

Re: Equilibration vs statistics accumulation steps in DMC

But in CFOUR you can choose only HCORE or MOREAD (means to read from previous calculation). What can I do with this? No experience with CFOUR at all, but what about starting with a slightly distorted nuclear framework? Move one of the atoms by a very small amount so it isn't covered by the point gr...
by Mike Towler
Thu Jun 04, 2015 11:15 am
Forum: The CASINO program
Topic: Equilibration vs statistics accumulation steps in DMC
Replies: 6
Views: 6944

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 ...
by Mike Towler
Wed Jun 03, 2015 4:02 pm
Forum: Computational electronic structure
Topic: Error in routine pw2casino : Mismatch in computed energy
Replies: 7
Views: 13272

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