Search found 16 matches
- Fri Mar 09, 2007 9:10 am
- Forum: VTSTTools
- Topic: first set spring=0, then set spring=-5.0
- Replies: 1
- Views: 6966
first set spring=0, then set spring=-5.0
Dear all, I want to perform a neb calculation,and firstly I set the spring constant=0, after calculation I think all the images locate the MEP, then I use these images as the initial images to set the spring constant=-5.0 to search the saddle point. Because my calculation is so slow, I think this wa...
- Fri Mar 02, 2007 12:19 pm
- Forum: VTSTTools
- Topic: How to run the VASP calculation with Dimer method
- Replies: 3
- Views: 11176
You could put the initial POSCAR in the directory of 01, then the use the script of diminit.pl (you could find it in the website of http://theory.cm.utexas.edu/vtsttools/scripts/) to generate the second POSCAR with the first POSCAR, and put it in the directory of 02. You also can refer some calculat...
- Fri Mar 02, 2007 12:11 pm
- Forum: VTSTTools
- Topic: how to deal with that NEB running is not convergent ?
- Replies: 11
- Views: 29635
how to deal with that NEB running is not convergent ?
Dear all, I use 14 image to perform a neb running. After some inoic steps, the neb running is still not convergent. The following are the maximum forces on the 11th image: NEB: Forces: max atom, RMS 0.631483 0.179357 NEB: Forces: max atom, RMS 0.440029 0.109492 NEB: Forces: max atom, RMS 0.398472 0....
- Sun Feb 04, 2007 10:08 am
- Forum: VTSTTools
- Topic: Why DIMER method switches off the symmetrisations of system?
- Replies: 5
- Views: 15004
Thanks a lot, Graeme! But I mean that I want to study an adsorption system, and I use slab model to construct its configuration, and the adsorbed atoms are adsorbed on each side(surface) of the slab, so the system symmetry is S_2 to ensure the two sides have the same structures. But DIMER method nee...
- Fri Feb 02, 2007 7:02 am
- Forum: VTSTTools
- Topic: some error information given by NEB running
- Replies: 4
- Views: 11661
- Thu Feb 01, 2007 9:19 am
- Forum: VTSTTools
- Topic: some error information given by NEB running
- Replies: 4
- Views: 11661
I use the parameters in INCAR GGA=91 IBRION=3 POTIM=0.0 ISYM=0 ISMEAR=0;SIGMA=.1 NSW=200 NPAR=16 EDIFF = 0.1E-03 EDIFFG = -0.1E-01 PREC=med LREAL=FALSE LWAVE=.FALSE. #neb parameters ICHAIN = 0 IMAGES = 3 SPRING = -5.0 LCLIMB = .F. LTANGENTOLD = .F. LDNEB = .F. Whether the reason is that the precisio...
- Thu Feb 01, 2007 8:36 am
- Forum: VTSTTools
- Topic: some error information given by NEB running
- Replies: 4
- Views: 11661
some error information given by NEB running
I perform a NEB calculation, but after only one ionic step the calculation is finishced, and it gives the following error information: NEBV Params: ispring,spring,spring2,spower,efirst,elast NEBV Params: 3 5.00000000000000 5.00000000000000 1.00000000000000 0.00000000000000D+000 0.00000000000000D+000...
- Thu Feb 01, 2007 8:00 am
- Forum: VTSTTools
- Topic: Why DIMER method switches off the symmetrisations of system?
- Replies: 5
- Views: 15004
Thanks for your reply. But I want to know which surface structure of the system I should select when the DIMER running ends? That means the structures of the two surface are different, which one is more reasonable? In my work, I use each surface to construct a system with S_2 symmetrisation to perfo...
- Fri Jan 26, 2007 8:44 am
- Forum: VTSTTools
- Topic: Why DIMER method switches off the symmetrisations of system?
- Replies: 5
- Views: 15004
Why DIMER method switches off the symmetrisations of system?
I have a system with S_2 symmetrisation. When I perform a dimer calculation, I found the sentence in OUTCAR: [i]IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.[/i] After the dimer calculation, the structures of t...
- Fri Jan 26, 2007 7:39 am
- Forum: VTSTTools
- Topic: how to get the intermediate states with DIMER method?
- Replies: 4
- Views: 11218
- Fri Jan 26, 2007 6:21 am
- Forum: VTSTTools
- Topic: how to get the intermediate states with DIMER method?
- Replies: 4
- Views: 11218
- Thu Jan 25, 2007 7:53 am
- Forum: VTSTTools
- Topic: how to get the intermediate states with DIMER method?
- Replies: 4
- Views: 11218
how to get the intermediate states with DIMER method?
Dear all, I have a question about how to obtain the intermediate states after finding the saddle point with DIMER method. If the NEB method is used, it is easy to get the intermediate states, because before starting a neb calculation a chain of states linking the initial and finals states should be ...
- Mon Sep 19, 2005 5:05 pm
- Forum: VTSTTools
- Topic: how to plot minimum energy path, after getting saddle point
- Replies: 10
- Views: 27703
Thanks your replies! I am clear about the choice of fraction. In fact, I use the DIMER method in my work to explore the diffusion path for a rotation between the metastable state A and the final state B. After finding the saddle point for a relatively lowest-energy diffusion path, I want to plot the...
- Mon Sep 19, 2005 3:28 pm
- Forum: VTSTTools
- Topic: how to plot minimum energy path, after getting saddle point
- Replies: 10
- Views: 27703
hi, all. I do some tests but still have something unclear. 1) in my optinion, the distance between the two images in 01 and 02, after finding the saddle point, is very short, so if fraction=1.1, the command : interpolate.pl 01/CONTCAR 02/CONTCAR 1.1 will make a image quite near the CONTCAR-02. For e...
- Fri Sep 16, 2005 6:47 pm
- Forum: VTSTTools
- Topic: how to plot minimum energy path, after getting saddle point
- Replies: 10
- Views: 27703
Thanks your replies!
I browse the page of http://theory.cm.utexas.edu/vtsttools/scripts/, and find the usage of interpolate
interpolate.pl (POSCAR 1) (POSCAR 2) (fraction)
output: POSCAR.out file, to STDOUT
here, "fraction" is just the distance between the image and the saddle point ?
I browse the page of http://theory.cm.utexas.edu/vtsttools/scripts/, and find the usage of interpolate
interpolate.pl (POSCAR 1) (POSCAR 2) (fraction)
output: POSCAR.out file, to STDOUT
here, "fraction" is just the distance between the image and the saddle point ?