Search found 17 matches

by aakbarz
Wed Nov 05, 2008 12:15 am
Forum: VTSTTools
Topic: using NEB medium accuracy output to perform high accuracy!
Replies: 5
Views: 9929

Re: using NEB medium accuracy output to perform high accuracy!

thanks for the reply. But something which I do not understand is that the end points are fixed for the NEB calculations and thus I thought we can speed up NEB calculations if we perform the NEB by lower or medium accuracy and after we get some close to the MEP increase the accuracy to high and thus ...
by aakbarz
Tue Nov 04, 2008 9:25 pm
Forum: VTSTTools
Topic: using NEB medium accuracy output to perform high accuracy!
Replies: 5
Views: 9929

Re: using NEB medium accuracy output to perform high accuracy!

good point thank you very much, However I forgot to mention that first I optimized the end points using the high precision accuracy, and then I started NEB with medium accuracy and after that restarted NEB with high accuracy, so my end point energies are same in both steps, I thought this way I woul...
by aakbarz
Tue Nov 04, 2008 8:34 pm
Forum: VTSTTools
Topic: using NEB medium accuracy output to perform high accuracy!
Replies: 5
Views: 9929

using NEB medium accuracy output to perform high accuracy!

hi, I am having trouble with my calcs. on Cu(111) surface. The system has a vacancy on surface and one on the subsurface in the 1NN distance. I want to see what the barrier height could be if I remove one atom from surface to the subsurface, that is inter-plane diffusion of Cu atoms (in reverse how ...
by aakbarz
Wed Apr 02, 2008 11:27 pm
Forum: VTSTTools
Topic: problem with aKMC run
Replies: 4
Views: 8622

Re: problem with aKMC run

Hello, Thank you for your help. Now using the sample test files at least first step i.e. the min directory can be run by command akmc.pl, however, I do not know why it stops after the structural minimization is stopped. And when I tried to run, e.g., akmc_sp.sub separately in the min directory to ch...
by aakbarz
Thu Mar 27, 2008 9:15 pm
Forum: VTSTTools
Topic: problem with aKMC run
Replies: 4
Views: 8622

problem with aKMC run

hello, I tried to run the test example of aKMC, however it fails each time, I use the following script for akmc_dynmat.sub, etc Do you think there is a problem with my script. Thanks in advance, ----------------------------- #!/bin/csh #PBS -k eo #PBS -A lc_swh #PBS -N akmc-test #PBS -o my.out #PBS ...
by aakbarz
Tue May 22, 2007 12:00 am
Forum: VTSTTools
Topic: variational NEB
Replies: 1
Views: 5026

variational NEB

Hello there,
I wonder if we can run variational NEB using the VTST codes.
or do we need other module to be compiled with VASP?
Also if I set SPRING=5 instead of -5, will the resutls be different?
I saw in Josson's website that the sign does not matter if we perform VNEB.

thanks,
by aakbarz
Wed Apr 25, 2007 6:23 pm
Forum: VTSTTools
Topic: NEB analysis, convergence?
Replies: 6
Views: 11501

graeme,

Thanks for the input,
I wonder by increasing the number of images, and or decreasing the distance between the images this will help. Right now the images have an average distance of 5.6 to 6.7 from each other (for 8 images).
one more thing, if I set LCLIMB=.TRUE., does this help?

thanks
by aakbarz
Mon Apr 23, 2007 10:06 pm
Forum: VTSTTools
Topic: NEB analysis, convergence?
Replies: 6
Views: 11501

[quote="andri"]What is the output from *nebef.pl*?[/quote] hello andri, here is the result after nebef.pl, as you see the forces on imgae 2, 3 and 4 are hugh?! ********** 0 0.00908900 -193.73952000 0.00000000 1 0.23138300 -187.94415600 5.79536400 2 1.49967100 -177.61582300 16.12369700 3 4....
by aakbarz
Mon Apr 23, 2007 6:58 pm
Forum: VTSTTools
Topic: NEB analysis, convergence?
Replies: 6
Views: 11501

NEB analysis, convergence?

hello there, I am trying to run NEB, after completely relaxing the initial and final configurations I started some calculations with 8 images. It is now 324 SCF iterations and it is still not converged and some of the forces on some images are large, I included some part of it. The slab I have has g...
by aakbarz
Sat Mar 24, 2007 8:04 pm
Forum: VTSTTools
Topic: Questions about NEB
Replies: 11
Views: 19482

NEB analysis, distance between images is zero!?

I have run some NEB, of course I should mention the runs were only for 10 to 20 SCF iterations. I thought just to give it a try to analyze the data, although I knew that the calculations are not fully converged and not realible. When I ran nebresults.pl, in the neb.dat file, the distance between ima...
by aakbarz
Fri Mar 23, 2007 7:12 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 101994

Yes! you are right, I found it.
That is the problem. Now I compiled it successfully.
thanks again,
by aakbarz
Fri Mar 23, 2007 5:22 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 101994

problem compiling using new VTSTcode, chain.f90

Hello, I downloaded your new release yesterday and tried to compile vasp on our cluster and got the follwoing error. ./preprocess <chain.F | /usr/bin/cpp -P -C -traditional >chain.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc -DMPI_BLOCK=500 -...
by aakbarz
Wed Mar 07, 2007 7:40 pm
Forum: VTSTTools
Topic: how to deal with that NEB running is not convergent ?
Replies: 11
Views: 20434

Re: @aakbarz

Hi there,
thanks a lot for your help, this one works.
by aakbarz
Tue Mar 06, 2007 8:18 pm
Forum: VTSTTools
Topic: how to deal with that NEB running is not convergent ?
Replies: 11
Views: 20434

Re: aakbarz: I would like to see your poscars.

[quote="xulijun2"]Could you post your POSCAR files in the neb folder 01 and 02?[/quote] Here is POSCAR in 01 libh4 1.00000000000000 7.2169999999999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.3893000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.507...
by aakbarz
Tue Mar 06, 2007 4:33 am
Forum: VTSTTools
Topic: how to deal with that NEB running is not convergent ?
Replies: 11
Views: 20434

Re: a script to push atoms apart

Hi there, Thanks a lot for the script. I tried your tips step by step but when I ran "neb_pushapart.pl", it does not give me e.g. POSCAR.orig, thus I am not sure if it is working or not! and also it gives me the following masseg: working on 01... fully relaxed after 1 (1: trivial) steps Il...