UT theoretical chemistry code forum

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...

thank you professor, thank you for the detailed explation

thank you profesor! by the way, how can we run "a min-mode following calculation"?

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

NEB job
only output in 01 folder, why?

Share your opinions please

thank you

thanks

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 ...

thank you professor, now I know the problem since I remove the vacuum charge but not reference the CHGCAR_sum

anyone catch it? thanks

Thank you for your kindness, Professor, here are the main files, hope that is ok.

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 -----------------------------------------------------------...

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...

O^My^God, so silly a mistake!

thanks prof.

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...

that is great! thanks again