Search found 10 matches

by Tomohiro Ichibha
Tue Dec 20, 2016 8:01 am
Forum: The CASINO program
Topic: Simple question about twistav_pwscf script
Replies: 1
Views: 19345

Re: Simple question about twistav_pwscf script

I overcame the trouble just revising the twistav_pwscf.

Thank you.
by Tomohiro Ichibha
Sat Dec 10, 2016 6:36 am
Forum: The CASINO program
Topic: Simple question about twistav_pwscf script
Replies: 1
Views: 19345

Simple question about twistav_pwscf script

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...
by Tomohiro Ichibha
Tue Aug 30, 2016 1:47 pm
Forum: The CASINO program
Topic: Peak at block length v.s. on-the-fly method
Replies: 5
Views: 14697

Re: Peak at block length v.s. on-the-fly method

Dear Katharina,

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

Ichibha
by Tomohiro Ichibha
Sun Aug 28, 2016 5:07 am
Forum: The CASINO program
Topic: Peak at block length v.s. on-the-fly method
Replies: 5
Views: 14697

Re: Peak at block length v.s. on-the-fly method

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
by Tomohiro Ichibha
Sat Aug 27, 2016 1:15 pm
Forum: The CASINO program
Topic: Peak at block length v.s. on-the-fly method
Replies: 5
Views: 14697

Peak at block length v.s. on-the-fly method

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...
by Tomohiro Ichibha
Sun Jul 19, 2015 7:28 am
Forum: The CASINO program
Topic: VMC energy doesn't equal SCF one.
Replies: 7
Views: 15276

Re: VMC energy doesn't equal SCF one.

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
by Tomohiro Ichibha
Sun Jul 12, 2015 8:35 am
Forum: The CASINO program
Topic: Probable population explosion occurs
Replies: 3
Views: 9943

Re: Probable population explosion occurs

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
by Tomohiro Ichibha
Fri Jul 10, 2015 3:21 am
Forum: The CASINO program
Topic: VMC energy doesn't equal SCF one.
Replies: 7
Views: 15276

VMC energy doesn't equal SCF one.

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...
by Tomohiro Ichibha
Fri Jul 10, 2015 2:42 am
Forum: The CASINO program
Topic: Probable population explosion occurs
Replies: 3
Views: 9943

Probable population explosion occurs

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
by Tomohiro Ichibha
Mon May 25, 2015 9:53 am
Forum: The CASINO program
Topic: CASSCF computation
Replies: 8
Views: 14828

Re: CASSCF computation

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