UT theoretical chemistry code forum

Yes,you are right. Because of using different computers,I just find that a computer have VTST code linked into vasp,and the other do not have VTST code linked into vasp. Thank you for your help.Now I have another question.I find that the TOTAL-FORCE (eV/Angst) convergence in 02 05 is successful(6 im...

INCARfiles ：
system=##
ENCUT=300
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
NSW=1000
IBRION=3
EDIFFG=-0.02
ALGO=Fast
POTIM=0.1
IMAGES=3
SPRING=-5
LCLIMB=TRUE
LWAVE=FALSE
LCHARG=FALSE
PREC=Normal

thank you for your help. Please,why did you say that we do not have your code linked into vasp?? we have your code linked into vasp. What is the difference of two OUTCAR files which are availed by the NEB and CINEB methods ? If the OUTCAR contains the CHAIN + TOTAL (eV/Angst) data, the CINEB method ...

Thank you for your reply .
I check that it has terminated normally, running in the time and not reaching the specified NSW.
But I do not use one of our optimizers.Is that reason?

Dear everyone, There is a problem confusing me. I am investigating the H adsorption-Dissociation process. During TS-searching by CI-NEB method,when the value for EDIFFG is set to 0.05eV/A, the result seems non-resonable.for example, OUTCAR in 01file: POSITION TOTAL-FORCE (eV/Angst) -----------------...