Also, One thing that I noticed is that the suggested values of k_max and k_min is highly dependent on the value of 'ds' . I am not exactly sure what that term does.
Soumyajit From: Jana, Soumyajit Sent: Thursday, October 10, 2019 7:30 AM To: [email protected]; Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Regarding initialization of elastic constants for NEB code Hi, Is there any way to initialize spring constants based on the type of material I am using? Soumyajit Get Outlook for Android<https://aka.ms/ghei36> ________________________________ From: users <[email protected]<mailto:[email protected]>> on behalf of Tone Kokalj <[email protected]<mailto:[email protected]>> Sent: Thursday, October 10, 2019 12:59:16 AM To: [email protected]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> Subject: Re: [QE-users] Regarding initialization of elastic constants for NEB code On Thu, 2019-10-10 at 00:21 +0000, Jana, Soumyajit wrote: > Hi, > > I am using NEB code to calculate vacancy jump activation energy in > pure copper. I am not sure how to initialize elastic constants ( > k_max and k_min) Here is a simple empirical recommendation based on my experience: do not initialize them, but rely on default values - they are OK for most purposes (K_max and k_min are not really that crucial). But if you want to initialize them nevertheless, then your k_max is OK, but k_min appears too tiny, use something like 0.1 instead. Regards, Tone -- Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) > > BEGIN > BEGIN_PATH_INPUT > &PATH > restart_mode = 'from_scratch' > string_method = 'neb' > nstep_path = 55 > num_of_images = 9 > opt_scheme = 'broyden' > CI_scheme = 'auto' > path_thr = 0.05 > k_max = 0.3 > k_min = 0.001 > ds = 0.1 > first_last_opt = .false. > minimum_image = .true. > use_freezing = .true. > use_masses = .true. > / > END_PATH_INPUT > _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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