The CASINO forum

Hi Philip, OK - the atoms are indeed numbered and grouped into sets correctly; you have four horizontal H2 molecules per cell in an asymmetric slab configuration. Fine. OK - the 'default Jastrow' thing: First of all, all the documentation and examples and summer schools refer to the 'standard Jastro...

Hi Philip, Your question seems to be based on a false premise; there are something like 45 optimizable parameters - not 4000 - in the correlation.data file that you sent to me. You are grouping the atoms into sets - and so the parameters for the atom-centred terms will be the same for all atoms in a...

Thank you very much - this works quite well for the pseudopotentials out of the CASINO library. What is the origin of the extra r-factor (in the literature I only find PP expansions of the form V_pp = V_loc + Sum_l V_l P_l)? It's just a convention that was built into the format specification years ...

Hi Eike, The pseudopotential components in the CASINO x_pp.data format need to be multiplied by r (see the specification in the manual). Did you do that? If not, the ptm utility will do this for you: get it to read in the x_pp.data file produced from the Gaussian expansion in the step you already di...

Hi Philip,

First of all, can you attach your Jastrow file for us to look at..?

Thanks,
Mike

Hi, Neil said that one should start the cutoff length for chi to "something of the order of a bond-length or so". The bond length in benzene is around 2.62 au. You start off with 9.3 au, and it optimizes to ''nearly 3", which is indeed "of the order of a bond length or so". ...

Hi Azu, Sorry for the delay in responding. We've been running the CASINO summer school here in Vallico Sotto. You don't need to supply an initial expval.data file - it should just appear when you activate one of the expectation value flags in the input file (such as density ). Without further inform...

By the way, I seem to remember that it was too much trouble for the developers to fix that bug in PWSCf, so it was probably never fixed despite what it says in the DIARY entry. Just use 'runpwscf' to run the code, and the bug will magically be bypassed.

Mike

Ah! You should have said from the beginning that ' I did what it says in the manual and it doesn't work ', rather than ' Please teach me how to do it '. OK - to quote my patch 2.9.336 from the DIARY file: " PWSCF contains a small bug whereby the pw2casino.dat file is not read if the user sets t...

Hi Samaneh, The README file you quote (from examples/wfn_generation/PWSCF ) concludes with the line 'See the manual for more information' . :D If you look in the manual in section 8.8 - as I said before - it states precisely what you have to do (I quote the text below). I can repeat it to you in dif...