Search found 54 matches
- Mon Dec 04, 2017 4:15 am
- Forum: VTSTTools
- Topic: cNEN convergence problem
- Replies: 2
- Views: 11543
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...
- Fri Sep 15, 2017 4:20 am
- Forum: VTSTTools
- Topic: finding multiple saddle points in one run
- Replies: 4
- Views: 13202
Re: finding multiple saddle points in one run
thank you professor, thank you for the detailed explation
- Wed Sep 13, 2017 10:58 am
- Forum: VTSTTools
- Topic: finding multiple saddle points in one run
- Replies: 4
- Views: 13202
Re: finding multiple saddle points in one run
thank you profesor! by the way, how can we run "a min-mode following calculation"?
- Tue Sep 12, 2017 4:00 am
- Forum: VTSTTools
- Topic: finding multiple saddle points in one run
- Replies: 4
- Views: 13202
finding multiple saddle points in one run
Dear the CI-NEB user:
is it fully reasonable to find the reaction path with multiple saddle points in one CI-NEB run ?
just like the that shown in the following figure attacheched
is it fully reasonable to find the reaction path with multiple saddle points in one CI-NEB run ?
just like the that shown in the following figure attacheched
- Wed Jul 12, 2017 12:04 pm
- Forum: VTSTTools
- Topic: maybe the linux system is miles away
- Replies: 0
- Views: 68811
maybe the linux system is miles away
NEB job
only output in 01 folder, why?
Share your opinions please
thank you
only output in 01 folder, why?
Share your opinions please
thank you
- Wed Jul 12, 2017 11:55 am
- Forum: VTSTTools
- Topic: including the VTST code into the new version of VASP
- Replies: 2
- Views: 11443
- Wed Jul 05, 2017 12:08 pm
- Forum: VTSTTools
- Topic: including the VTST code into the new version of VASP
- Replies: 2
- Views: 11443
including the VTST code into the new version of VASP
Dear Professor Graeme: if we attempt to including VTST code in compiling the new version of VASP 5.4 , should we modify the src/.objects by inserting bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o fire.o lanczos.o neb.o qm.o opt.o both in SOURCE and SOURCE_GPU sections ? any suggestion ...
- Thu Nov 10, 2016 3:36 am
- Forum: Bader
- Topic: about the bader charge
- Replies: 7
- Views: 23497
Re: about the bader charge
thank you professor, now I know the problem since I remove the vacuum charge but not reference the CHGCAR_sum
- Mon Nov 07, 2016 1:15 am
- Forum: Bader
- Topic: about the bader charge
- Replies: 7
- Views: 23497
Re: about the bader charge
anyone catch it? thanks
- Fri Oct 28, 2016 7:32 am
- Forum: Bader
- Topic: about the bader charge
- Replies: 7
- Views: 23497
Re: about the bader charge
Thank you for your kindness, Professor, here are the main files, hope that is ok.
- Fri Oct 28, 2016 2:30 am
- Forum: Bader
- Topic: about the bader charge
- Replies: 7
- Views: 23497
Re: about the bader charge
Thank you Professor! the vacuum charge really go to zero if using"vac off", but the charges on each atom seem much different, hear is my ACF.dat(bader -vac off CHGCAR): -------------------------- # X Y Z CHARGE MIN DIST ATOMIC VOL -----------------------------------------------------------...
- Thu Oct 27, 2016 10:44 am
- Forum: Bader
- Topic: about the bader charge
- Replies: 7
- Views: 23497
about the bader charge
Dear all, I calculate a CO2 adsorbed system, and get three files AECCAR0, AECCAR1 and AECCAR2, then what is that in AECCAR1? I added AECCAR0 to AECCAR2 and get the CHGCAR_sum, then I calculated the charge by bader CHGCAR -ref CHGCAR_sum Following is my ACF.dat file: ------------------ # X Y Z CHARGE...
- Sat Oct 08, 2016 2:34 am
- Forum: VTSTTools
- Topic: why my CINEB calculation stops after the first convergence of the electronic relaxations
- Replies: 2
- Views: 10818
Re: why my CINEB calculation stops after the first convergence of the electronic relaxations
O^My^God, so silly a mistake!
thanks prof.
thanks prof.
- Wed Oct 05, 2016 11:32 am
- Forum: VTSTTools
- Topic: why my CINEB calculation stops after the first convergence of the electronic relaxations
- Replies: 2
- Views: 10818
why my CINEB calculation stops after the first convergence of the electronic relaxations
dear all i do a CINEB calculation with 5 images between the two endpoints, the job stops after the first convergence of the electronic relaxations. what is wrong in the parameters ? my INCAR file: #CLNEB ISTART = 0 ICHARG = 2 IBRION = 1 POTIM = 0.3 ICHAIN = 0 IMAGES = 5 SPRING = -5 LCLIMB = .TRUE. N...
- Sun Apr 12, 2015 11:13 am
- Forum: VTSTTools
- Topic: which VTST version to compiled with VASP
- Replies: 7
- Views: 15644
Re: which VTST version to compiled with VASP
that is great! thanks again