Search found 26 matches

by gump_813
Wed Dec 06, 2017 3:23 pm
Forum: eOn
Topic: how to change the submission script from "qsub" to "slurm (sbatch) queue system
Replies: 10
Views: 15408

Re: how to change the submission script from "qsub" to "slurm (sbatch) queue system

Hi, the submit_job.sh should be something like this: #!/bin/bash sbatch -A your_account -J "$1" -D "$2" -o ll_out -t "01:00:00" path_to_eonclient/eonclient |awk '{print $4}' make sure the script return the job_id. If not, you need to change $4 in awk to specify the column of sbatch output that conta...
by gump_813
Mon Aug 03, 2015 6:06 pm
Forum: VTSTTools
Topic: Question regarding VASP 5.4.1
Replies: 6
Views: 15189

Re: Question regarding VASP 5.4.1

Hi Matthew, So for as I know, the vtstcode functions normal with vasp5.4.1. If you see any abnormal behavior, please report it here. The patch for main_mpi.F is only for vasp working with our eon code. There is no test cases for the vtstcode right now, I think it is a good idea to include one. Zhiyao
by gump_813
Fri Jul 31, 2015 5:29 pm
Forum: VTSTTools
Topic: Question regarding VASP 5.4.1
Replies: 6
Views: 15189

Re: Question regarding VASP 5.4.1

Hello Matthew,

please compile without step 3,4,5, the patches doesn't work for new vasp.
for step 6, add .o file in src/.objects

Zhiyao
by gump_813
Tue Aug 07, 2012 4:17 pm
Forum: VTSTTools
Topic: how to avoid dimer search leading to TS with high barrier
Replies: 0
Views: 3271

how to avoid dimer search leading to TS with high barrier

Hello guys, In a adaptive KMC step, a number of dimer searches are launched to find possible events. But, I find that some dimer searches converge to improbable transition states with very high barriers (tens of eV). Even worse is that these dimer searches often far from the initial state and also t...
by gump_813
Sun Jan 16, 2011 7:16 pm
Forum: VTSTTools
Topic: disagreement of barrier
Replies: 9
Views: 6369

Re: disagreement of barrier

Although the calculations are still running, I am now pretty sure that my previous NEB calculation only spotted a low barrier transition state corresponding to H diffusion and totally miss the hydrogenation barrier. Thanks for your help.
by gump_813
Sun Jan 16, 2011 7:07 am
Forum: VTSTTools
Topic: disagreement of barrier
Replies: 9
Views: 6369

Re: disagreement of barrier

thanks a lot. I'll follow your suggestions and give you feedback.
by gump_813
Sun Jan 16, 2011 3:08 am
Forum: VTSTTools
Topic: quickmin vs aggressive optimizers
Replies: 2
Views: 3015

quickmin vs aggressive optimizers

Hi Graeme, I often run into problems with converging a NEB run using aggressive optimizers like CG or GLBFGS. However, the same NEB calculations converge very well with quickmin as the optimizer, although it may take more than 200 steps to do that (very sluggish convergence when the forces on images...
by gump_813
Sun Jan 16, 2011 2:38 am
Forum: VTSTTools
Topic: disagreement of barrier
Replies: 9
Views: 6369

Re: disagreement of barrier

I attached the whole folder. It is pretty big, I am too lazy to clean it up. sorry.
by gump_813
Sat Jan 15, 2011 10:48 pm
Forum: VTSTTools
Topic: disagreement of barrier
Replies: 9
Views: 6369

Re: disagreement of barrier

I am very sure that my system has no translation since the bottom two layers of the surface slab are fixed. I have also conducted similar calculations with slight different slab which will give higher barrier (~0.2eV) to the same reaction. In that case, the images locate very well on the interpolate...
by gump_813
Sat Jan 15, 2011 7:52 pm
Forum: VTSTTools
Topic: disagreement of barrier
Replies: 9
Views: 6369

Re: disagreement of barrier

here is the neb.dat: 0 0.000000 0.000000 0.000285 0 1 0.475593 0.022042 -0.050330 1 2 0.951839 0.039069 0.019013 2 3 2.265268 -0.277310 2.775199 3 4 3.573114 -1.033588 0.270024 4 5 4.878093 -1.116706 0.001568 5
by gump_813
Sat Jan 15, 2011 2:39 am
Forum: VTSTTools
Topic: disagreement of barrier
Replies: 9
Views: 6369

disagreement of barrier

Hi Graeme,

Which one should I believe if the barrier calculated from the energy of a converged climbing image and the barrier from the interpolated MEP (generated by nebresults.pl) show disagreement between them?
by gump_813
Thu Aug 12, 2010 3:28 pm
Forum: VTSTTools
Topic: manual for vtstscripts
Replies: 1
Views: 2792

manual for vtstscripts

I noticed that a lot of more scripts were added in version 0.91.
Is there an updated manual for the new scripts?
by gump_813
Thu Sep 24, 2009 9:07 pm
Forum: VTSTTools
Topic: LGLOBAL with other optimizers
Replies: 1
Views: 2109

LGLOBAL with other optimizers

why only lbfgs optimizer has a tag LGLOBAL, is this tag able to incooperate with other optimizers that might improve the convergence?
by gump_813
Wed Sep 23, 2009 4:54 pm
Forum: VTSTTools
Topic: NEB images
Replies: 1
Views: 2539

NEB images

Hi,all

is it required that the atoms in different NEB images should be in the same supercell? Or their positions may differ according to PBC?
Thank you.
by gump_813
Fri Sep 18, 2009 11:12 pm
Forum: VTSTTools
Topic: force gradually increase in NEB run
Replies: 0
Views: 3183

force gradually increase in NEB run

Hi, I am running a NEB run about O dimer disassociate on Pt(111) surface. the end points are well converged. I use QM (MAXMOVE=0.2, TIMESTEP=0.1) for the first several tens of steps, the force dropped. Then I continued also using QM with the same parameters, but this time the force gradually get hig...