The CASINO forum

I overcame the trouble just revising the twistav_pwscf.

Thank you.

Dear, Could I designate the path of espresso's and casino's home directory when I use twistav_pwscf? CASINO manual says that I can add the arguments for run_pwscf and run_qmc like this: twistav_pwscf [--help --nproc_dft=I --splitqmc[=N] --startqmc=M --dft_only/--qmc_only --ntwist=L [<runqmc/runpwscf...

Dear Katharina,

Thank you for your reply.
The calculation may be huge certainly.
I will reexamine the calculation setting considering what you suggested.

Ichibha

Hi Katharina, Thank you for your response. The target system is iron(II) phthalocyanine, and the calculation is DMC with all-electron CASSCF trial wave function. Its timestep is quite small, 0.0001, which is determined following "R.M. Lee et al. , Phys. Rev. E 83 , 066706 (2011)." Ichibha

Dear, I have a question about reblocking analysis. Data below seems to be converged at 131072 block length (peak of Std.Err.), but on-the-fly says, on the other hand, the optimal block length is 4096. Which one should I trust? Ichibha. -------------------------------- Block len Std error Err in erro...

Dear all,

Sorry for my late response.
By substituting gpcc for normal cusp_correction, The calculation runs correctly.

Thank you very much, Vladimir and Neil.

Ichibha

Dear Katharina,

Thank you very much for you supply.

I saw the picture of dmc.hist, and config increased suddenly.
My supervisor also said that something may have been wrong with cusp.
So I will brush up the Jastrow function and retry.

Ichibha

Dear all, I performed VMC calculations with the CI trial wave function ,which is made without all pseudo potential and of which basis set is gaussian basis basis set. But I was not able to get correct vmc energy: First, I performed the calculation with 'cusp correction', and vmc energy was about 100...

Dear all,

I'm trying to make a success of a DMC calculation.
but I encounter 'probable population explosion'.
The calculation is all electron one, and its trial wave
function is CI and its basis set is gaussian basis set.

Could you tell me how to prevent this probrem?

Ichibha

Follwing casino manual,
I think you should add FormCheck=(MO,Basis) into input file.