The CASINO forum

Thanks Mike for the replies. This really clears things up a lot. For some reason (stupidity) I didn't realise nconfig_write was the number of configurations - I thought it was related to checkpointing and later continuation into dmc. When I ran O2 and Li with nconfig_write : 50000 I thought they wer...

I'm looking at lithium peroxide to calculate the formation energy. O2 and Li metal run fine with vmc but with Li2O2 during vmc_opt the energies keep exploding; Reblocked VMC energy: -62.087003136444 +/- 0.011315534317 -- Reblocked VMC energy: 2300.389442556838 +/- 0.000000000000 Reblocking not conve...

Hi Mike Thanks for the reply. While converting to blips I got an error message about the pwfn.data file being incomplete for oxygen. I remade pwfn.data and now things are fine. The reason I'm using CASTEP here is that I couldn't find a compiled casino2upf on hector so I couldn't use PWSCF. But the c...

Dear CASINO community I'm trying to calculate the formation energy of lithium peroxide. This is my first real go with CASINO and so I'm on a steep learning curve. For the O2 calculation I'm using a primitive cell of four O2 molecules from the ICSD (I used the same one with DFT to determine the O2 ch...

Dear Mike Thankyou very much for taking a look at my basis set - it's reassuring that it wasn't too far off. Now I have more confidence in the basis set I will try again to optimise the structure and drive it into the orbitally ordered state. If I can generate a good starting basis from CRYSTAL I wi...

Hi Mike This is very generous, above and beyond the call of duty etc. I will remember that pint if I come to the summer school (even though I am a Yorkshireman and tight with money). The LiVO2 crystal input is below (with the dodgy basis set in it). I was just reading about billy in the postscript d...

Hi Mike Thanks for taking the time to write such a great answer to my question. I have tried CRYSTAL before for the control it offers as you mentioned but I always seemed to hit problems associated with the diffuse basis set 'exploding'. We don't have any CRYSTAL experts here in Bath and developing ...

Dear All, I'm playing around with CASINO to learn more about the method. One system I would like to try for a mini-project is a transition metal oxide like LiVO2. This system is strongly correlated and there is significant interaction between d-orbitals on different sites to give orbital ordering. V...