UT theoretical chemistry code forum

Dear all
just a simple system of O2
***
system= O2
1.00000000000000
14.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 16.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 18.0000000000000000
O
2
Selective dynamics
Direct
0.5000000000000000 ...

thank you, professor!
we'll go on fighting.....

thank you for the reply!
the example is curtiled, the original systen includes 4 layered atoms in surface, the top two layer atoms is optimized with the absorbate, so there is a little difference of the top two layer atom positions in IS and FS, to have a good initial guess quickly, we removed the ...

Thank you, Professor!
that is realy my results.
1. we increat the K points and the convegence level basd on this running, and regrettably find the 5 image goes down and its energy is below the FS
2.we use the 5th image as an initial guess of TS, runing a improved dimer, finally it is also lower in ...

Hi, Dear all:
We run a cNEB with low accuracy to get a initial guess of TS and then to using Dimer for a more accurate TS.
The question is the cNEB is very quikly ended, but the energies of images are increased from begain to end.

any suggestion to deal with this case ?

thank you!

thank you for the nicely reply!
i'll fight it

in neb2dim.pl usage/description "Sets up a dimer run from a NEB run. It is assumed that the configuration is contained in POSCARs, i.e. vfin.pl has been run. If no input argument is given then the dimer is formed by interpolation around the highest point in the exts.dat file. Otherwise it is formed ...

it seems ok, just a bit over fitting,

my opinion only

thank you Graeme!

after a NEB calculation, runing neb2dim.pl, it says "NO EXTS.DAT IN THIS DIRECTORY; RUN nebresults.pl"

when running nebresults.pl, there appears the info:

Unziping the OUTCARs ... done
Do nebbarrier.pl ; nebspline.pl
sh: gnuplot: command not found
Do nebef.pl
Do nebmovie.pl
Do ...

Hi, Dear all
i run a CINEB and it roughly converges, then i use neb2dim.pl to generate the MODCAR for a fine TS search using dimmer merhod.
i cp the CONTCARs to the POSCARs in 0x folders , run neb2dim.pl, it generate a dim folder
the strange thing is that the MODECAR is empty, what is wrong with my ...

thank you for the suggestion

Hi, dear all!
if we try to search a TS for bond rotation, how to prepare the MODECAR file to invoke DIMMER run?

i added the IS(0POSCAR) and FS(6POSCAR) POSCAR file, the story is the C-O bond rotation with the O-H bond pointing from down to upward , i use the structure with O-H bond parallel to the ...

Hi, Dear all!
I know it is realy not a right place to put my question here, so sorry!
VASP 5.4.4 wirtes the PROCAR in a new format:
---
PROCAR lm decomposed + phase
# of k-points: 1 # of bands: 16 # of ions: 3

k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 1.00000000

band 1 # energy -29 ...

Dear all:
if nebconvergence.pl tell me:
In 01 ...
497
mv: cannot stat 'vaspout1.eps': No such file or directory
In 02 ...
497
mv: cannot stat 'vaspout2.eps': No such file or directory
In 03 ...
497
mv: cannot stat 'vaspout3.eps': No such file or directory
In 04 ...
......
How to deal with it ...

yest-day and before, my reply was dropped out when submit, I am not sure what was wrong
so the thanks is late^-^
thank you Professor, thank you for so quickly a reply!
I change the strategy in searching the TS according to you suggestion and the test is running.....

by the way, I prefer your ...