Search found 54 matches

by hakuna
Mon Dec 04, 2017 4:15 am
Forum: VTSTTools
Topic: cNEN convergence problem
Replies: 2
Views: 4954

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...
by hakuna
Fri Sep 15, 2017 4:20 am
Forum: VTSTTools
Topic: finding multiple saddle points in one run
Replies: 4
Views: 6011

Re: finding multiple saddle points in one run

thank you professor, thank you for the detailed explation
by hakuna
Wed Sep 13, 2017 10:58 am
Forum: VTSTTools
Topic: finding multiple saddle points in one run
Replies: 4
Views: 6011

Re: finding multiple saddle points in one run

thank you profesor! by the way, how can we run "a min-mode following calculation"?
by hakuna
Tue Sep 12, 2017 4:00 am
Forum: VTSTTools
Topic: finding multiple saddle points in one run
Replies: 4
Views: 6011

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
by hakuna
Wed Jul 12, 2017 12:04 pm
Forum: VTSTTools
Topic: maybe the linux system is miles away
Replies: 0
Views: 10927

maybe the linux system is miles away

NEB job
only output in 01 folder, why?

Share your opinions please

thank you
by hakuna
Wed Jul 05, 2017 12:08 pm
Forum: VTSTTools
Topic: including the VTST code into the new version of VASP
Replies: 2
Views: 4790

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 ...
by hakuna
Thu Nov 10, 2016 3:36 am
Forum: Bader
Topic: about the bader charge
Replies: 7
Views: 12394

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
by hakuna
Mon Nov 07, 2016 1:15 am
Forum: Bader
Topic: about the bader charge
Replies: 7
Views: 12394

Re: about the bader charge

anyone catch it? thanks
by hakuna
Fri Oct 28, 2016 7:32 am
Forum: Bader
Topic: about the bader charge
Replies: 7
Views: 12394

Re: about the bader charge

Thank you for your kindness, Professor, here are the main files, hope that is ok.
by hakuna
Fri Oct 28, 2016 2:30 am
Forum: Bader
Topic: about the bader charge
Replies: 7
Views: 12394

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 ---------------------------------------------------------------------...
by hakuna
Thu Oct 27, 2016 10:44 am
Forum: Bader
Topic: about the bader charge
Replies: 7
Views: 12394

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...
by hakuna
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: 5115

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...
by hakuna
Sun Apr 12, 2015 11:13 am
Forum: VTSTTools
Topic: which VTST version to compiled with VASP
Replies: 7
Views: 8424

Re: which VTST version to compiled with VASP

that is great! thanks again