Search found 5 matches

by vaspla
Wed Jun 23, 2021 12:26 am
Forum: VTSTTools
Topic: multiple definition error
Replies: 5
Views: 580

Re: multiple definition error

Dear Prof. Henkelman,
Thank you very much,
Indeed, I made a mistake and inserted the object files *.o twice in the file .objects.
I removed the duplicated lines and and then the compiling goes smoothly.
Thank you very much.

Best
Geng
by vaspla
Tue Jun 22, 2021 10:05 pm
Forum: VTSTTools
Topic: multiple definition error
Replies: 5
Views: 580

Re: multiple definition error

Dear Prof. Henkelman, Yes, I copied the file from vtstcode/vtstcode6.1, and I also tried to start from scratch (using make veryclean in prior). It was no luck, I found these codes complain about the multiple definition errors: bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o fire.o lanczo...
by vaspla
Tue Jun 22, 2021 3:52 pm
Forum: VTSTTools
Topic: multiple definition error
Replies: 5
Views: 580

multiple definition error

Dear vtst users, I am compiling vasp6.1.1 with vtst code, but encountered errors like below. There is no error when I compile the original Vasp code. When I put the vtst-code (v6.1) in the vasp source directory and recompile, all the vtst codes throw errors of multiple definition. I am using gcc9.2,...
by vaspla
Thu Feb 04, 2021 1:39 am
Forum: VTSTTools
Topic: Is that possible to set up SPRING array for a NEB?
Replies: 2
Views: 2985

Re: Is that possible to set up SPRING array for a NEB?

Dear Prof. Henkelman, Thanks for your reply. If I understand your comments correctly, you are referring to an automatic updating of the spring constants during optimizations. I was trying to figure out if it is possible to set up different K, which are inversely proportional to inter-image distances...
by vaspla
Wed Feb 03, 2021 6:51 pm
Forum: VTSTTools
Topic: Is that possible to set up SPRING array for a NEB?
Replies: 2
Views: 2985

Is that possible to set up SPRING array for a NEB?

Hi, I wonder is that possible to set up an array of spring constants for an NEB calculation? i.e. for NEB with images of unequal distances. Sometimes this feature is very useful. For example, in calculating a methane activation, the methane molecule may move in a long distance before 'actually' reac...