Search found 17 matches

by Philip_Hoggan
Wed Apr 22, 2020 1:30 pm
Forum: The CASINO program
Topic: New required citation for publications using CASINO
Replies: 3
Views: 7954

Re: New required citation for publications using CASINO

Hi Neil,

Saw a pre-print on archive! Reads really nicely! Well done to you all.

Hope all are safe and well.

Philip
by Philip_Hoggan
Sun Dec 02, 2018 4:31 pm
Forum: The CASINO program
Topic: How to get (Effective Core Potential) ECP into CASINO format
Replies: 4
Views: 12049

Re: How to get (Effective Core Potential) ECP into CASINO fo

Thanks Vladimir! My wavefunction is fine and expects the ECP I used in Molpro but in the CASINO format. I have not managed to do that part yet. I have: 1 The ECP (a very concise file for use with a gaussian code) 2 The basis set It is not yet clear to me how to put this into x_pp.data format. If I j...
by Philip_Hoggan
Thu Nov 22, 2018 12:32 pm
Forum: The CASINO program
Topic: How to get (Effective Core Potential) ECP into CASINO format
Replies: 4
Views: 12049

How to get (Effective Core Potential) ECP into CASINO format

Dear All, We've prepared some molecular wave-functions with Molpro using an ECP (we prefer not to use pseudo-potentials). The wave-function was converted using molden2qmc into the gwfn.data form and CASINO reads it. However, it does not cater for the ECP and we do not know how to do this. From the m...
by Philip_Hoggan
Wed Nov 11, 2015 5:18 pm
Forum: The CASINO program
Topic: Molecules adsorbed on metal surfaces
Replies: 2
Views: 3509

Re: Molecules adsorbed on metal surfaces

Hi Mike, Basically, I write in support of what Katharina wrote. Finite size effects can be dealt with but systematic errors related to PPs seem to be difficult to limt to 1 kcal/mol unless your slab geometries to be compared show a considerable cancellation of this systematic error. It seems difficu...
by Philip_Hoggan
Mon May 26, 2014 8:46 am
Forum: The CASINO program
Topic: Systematic errors due to pseudopotentials
Replies: 3
Views: 5530

Re: Systematic errors due to pseudopotentials

Dear Dario, Thanks for the reply! I think the finite-size issue is under control. You have experience of the TM PP in QMC for metal surfaces. Have you gathered evidence to support the conjecture that the PP error in QMC is (much) less than in DFT (PBE) for the Troullier-Martins scheme of PPs? Best, ...
by Philip_Hoggan
Fri May 23, 2014 12:18 pm
Forum: The CASINO program
Topic: Systematic errors due to pseudopotentials
Replies: 3
Views: 5530

Systematic errors due to pseudopotentials

Having used CASINO for while to evaluate reaction barriers for diatomics on metal surfaces, now is the crunch! Our benchmark for H2 dissociation on Cu(111) agrees well with the best mesurements. Should it? We use a Troullier Martins PP that shows a systemtic error around 1kcal/mol in PBE DFT compare...
by Philip_Hoggan
Mon Mar 24, 2014 1:09 pm
Forum: The CASINO program
Topic: Transferring a simulation to a different machine
Replies: 2
Views: 4863

Re: Transferring a simulation to a different machine

What I need to know is whether the runs on the Bullx can be compared to those on the previous IBM cluster and whether I should treat the dmc.hist files seperately or as one (to discard initial lines and reblock). I am also rather worried that the ground state is sometimes described by CASINO as INSU...
by Philip_Hoggan
Fri Mar 21, 2014 5:05 pm
Forum: The CASINO program
Topic: Transferring a simulation to a different machine
Replies: 2
Views: 4863

Transferring a simulation to a different machine

After a series of runs on the IBM cluster MareNostrum, I transferred the data, including formatted config files, to Cartesius, which is a Bullx cluster. There are a number of associated chages, including from intel fortran to gfortran. Cartesius has nodes with 24 cores but I decided it would be more...
by Philip_Hoggan
Thu Jan 16, 2014 12:24 pm
Forum: Jobs
Topic: ERC post doc position
Replies: 0
Views: 8738

ERC post doc position

A PD (2-4 years) position in electronic-structure theory of molecule-surface interactions at Leiden University and the University of Clermont-Ferrand: Quantum Monte-Carlo calculations on molecules interacting with metal surfaces. A post-doc (2-4 years) position is available starting April 1st 2014, ...
by Philip_Hoggan
Thu Oct 03, 2013 11:44 am
Forum: The CASINO program
Topic: Jastrow optimisation, the default in 2.12
Replies: 15
Views: 21342

Re: Jastrow optimisation, the default in 2.12

Dear Mike, There are two wavefunctions, one for a stretched H2 bond (adsorbed on Cu(111)) and the other for H2 in equilibrium geometry 6A from the Cu(111) slab. I am not satisfied with either but find the latter particularly suspicious (compared with the separated H2 and clean surface). I've been tr...