UT theoretical chemistry code forum

Dear Admin and users,

When I performed the dimer calculation, the following error appeared: "The IMAGES tag should not be set for this implementation of the dimer method". I did not set IMAGES tag, how should I do to correct this error?

Thank you very much.

[quote="graeme"]A tar.gz file of the files would be best; there is no need to include the CHG* WAV*.[/quote]
Dear Prof. Graeme, how should I do in detail to send you the tar.gz file?

Thank you

[quote="graeme"]I would be interested to see what's going on here. If you post the two calculations, we'll take a look.[/quote]

Dear Prof. Graeme and others,

With LCLIMB = TRUE LNEBCELL=TRUE, the result can not converge. My cell of calculation is composed with 12 atoms.

But with LCLIMB = FALSE LNEBCELL=TRUE, the result converges. But I want to obtain the energy barrier, so I need to set LCLIMB = TRUE, what should I do to ...

Dear Prof. Graeme and others,

For the script chgdiff.pl, the command "chgdiff.pl CHGCAR1 CHGCAR2" is CHGCAR1-CHGCAR2 or CHGCAR2-CHGCAR1.

I have three CHGCAR, how can I realize "CHGCAR1-CHGCAR2-CHGCAR3"?

Thank you very much.

Dear Prof. Graeme and others,

I have used only 1 image to perform the NEB calculation. Then in File "01", I use xdat2xyz.pl to generate movie.xyz. It is amazing, but it can juste generate the process between the initial configuration and the image. How can I get the movie showing the whole progress ...

[quote="graeme"]You probably do not have our vtstcode linked into vasp. Check the OUTCAR for a line with VTST in it.[/quote]
I have found the problem, I have not added the "dist.pl" file in the directory.

[quote="graeme"]You probably do not have our vtstcode linked into vasp. Check the OUTCAR for a line with VTST in it.[/quote]
In the OUTCAR file, the last line which contains "distance" is as follow:
NEB: distance to prev, next image, angle between 0.781046 1.021208 112.549589

[quote="graeme"]You probably do not have our vtstcode linked into vasp. Check the OUTCAR for a line with VTST in it.[/quote]
Dear Prof. Graeme
The information in OUTCAR shows that:
VTST: version 3.1, (03/28/14)

CHAIN: initializing optimizer

OPT: Using Conjugate-Gradient optimizer
OPT: CG, Init ...

Dear Prof. Graeme and others,

My system for NEB calculation is composed of 200 atoms and the z-direction is vacuum. My INCAR file is as follows:
PREC = Normal
ENCUT = 400
IBRION = 3
ISIF = 2
POTIM = 0
NSW = 100
ALGO = Normal I(blocked Davidson)
NELM = 100
NELMIN = 5
EDIFF = 1.0e-05 ...

[quote="xph"]The initial and final structures are not changed during SSNEB calculations. OUTCARs are copied to these two folders, so it is not SSNEB's problem.
But with PSTRESS, enthalpies in OSZICARs should be used instead of energies in OUTCARs in neb.dat. Be careful with nebbarrier.pl which reads ...

Dear Prof. Graeme and others,

I have used the SS-NEB with PSTRESS = 100 to perform the calculation, but the energy difference between the initial configure and the final configure is a little larger than that performed with VASP calculation, which I do not expect to occure. Is the SS-NEB ...

Dear Prof. Graeme and others,

I do not quite understand how the distance between images are calculated in the ss-neb calculation. Could you please tell me how to calculate the distance manual based on the CONTCAR of images? If there are several atoms in the cell, is the distance the average ...

[quote="graeme"]1) The first warning is to let you know that the initial and final cells are different, and that the ss-neb is the appropriate method to use.

2) This question is all mixed up. First, for a changing cell, use LNEBCELL=TRUE. Then, you are free to choice your optimizer of choice. IOPT ...

Hi dear friends

I am doing a neb calculation of the process from bcc structure to hcp structure. I have some questions for this.

1. when I use nebmake.pl to generate the images, a warning appears, WARNING: LATTICE CONSTANTS ARE NOT THE SAME. The shape and volume of the initial
unit cell and the ...