UT theoretical chemistry code forum

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 ...

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 ...

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 ...

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 ...

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 ...

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,

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

[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 ...

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 ...

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 ...

Yes! you are right, I found it.
That is the problem. Now I compiled it successfully.
thanks again,

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 -DPROC ...

Hi there,
thanks a lot for your help, this one works.

[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 ...

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
Illegal ...