Search found 53 matches

by hakuna
Fri Nov 30, 2018 3:55 am
Forum: VTSTTools
Topic: no TS found when the cNEB is over
Replies: 7
Views: 7066

Re: no TS found when the cNEB is over

thank you, professor!
we'll go on fighting.....
by hakuna
Tue Nov 27, 2018 1:32 am
Forum: VTSTTools
Topic: no TS found when the cNEB is over
Replies: 7
Views: 7066

Re: no TS found when the cNEB is over

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 b...
by hakuna
Fri Nov 23, 2018 3:50 am
Forum: VTSTTools
Topic: no TS found when the cNEB is over
Replies: 7
Views: 7066

Re: no TS found when the cNEB is over

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 e...
by hakuna
Wed Nov 21, 2018 8:01 am
Forum: VTSTTools
Topic: no TS found when the cNEB is over
Replies: 7
Views: 7066

no TS found when the cNEB is over

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!
by hakuna
Thu Jul 12, 2018 7:56 am
Forum: VTSTTools
Topic: the generated MODCAR is zero bit
Replies: 5
Views: 7384

Re: the generated MODCAR is zero bit

thank you for the nicely reply!
i'll fight it
by hakuna
Wed Jul 11, 2018 11:12 am
Forum: VTSTTools
Topic: the generated MODCAR is zero bit
Replies: 5
Views: 7384

Re: the generated MODCAR is zero bit

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 ...
by hakuna
Wed Jul 11, 2018 3:45 am
Forum: VTSTTools
Topic: Problems with CNEB calculatios
Replies: 3
Views: 4724

Re: Problems with CNEB calculatios

it seems ok, just a bit over fitting,

my opinion only
by hakuna
Wed Jul 11, 2018 3:16 am
Forum: VTSTTools
Topic: the generated MODCAR is zero bit
Replies: 5
Views: 7384

Re: the generated MODCAR is zero bit

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 nebj...
by hakuna
Mon Jul 09, 2018 8:46 am
Forum: VTSTTools
Topic: the generated MODCAR is zero bit
Replies: 5
Views: 7384

the generated MODCAR is zero bit

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 ...
by hakuna
Thu Jul 05, 2018 12:39 pm
Forum: VTSTTools
Topic: to prepare the MODECAR for a bond rotation TS
Replies: 2
Views: 6279

Re: to prepare the MODECAR for a bond rotation TS

thank you for the suggestion
by hakuna
Wed Jul 04, 2018 10:25 am
Forum: VTSTTools
Topic: to prepare the MODECAR for a bond rotation TS
Replies: 2
Views: 6279

to prepare the MODECAR for a bond rotation TS

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 s...
by hakuna
Thu Mar 29, 2018 8:55 am
Forum: Bader
Topic: about PROCAR
Replies: 0
Views: 9967

about PROCAR

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 -29.16272...
by hakuna
Wed Dec 06, 2017 9:53 am
Forum: VTSTTools
Topic: about the use of nebconvergence.pl
Replies: 1
Views: 3968

about the use of nebconvergence.pl

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? which ...
by hakuna
Wed Dec 06, 2017 7:44 am
Forum: VTSTTools
Topic: cNEN convergence problem
Replies: 2
Views: 3275

Re: cNEN convergence problem

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 optimiz...
by hakuna
Mon Dec 04, 2017 4:15 am
Forum: VTSTTools
Topic: cNEN convergence problem
Replies: 2
Views: 3275

cNEN convergence problem

Dear Prof. Graeme: we use the cNEB to find the transition state, 5 images are used in 3 tests and the 3 tests are the same work. in test 3, 5 images were produced by using nebmake.pl and modified manually to remove the short bond length, then we use CG optimizer to follow the path relexition. at the...