UT theoretical chemistry code forum

Thank you very much for your help. I will proceed as you tell me hoping that everything will run ok now.

Regards,

Sergio L. Palacios

[quote=graeme post_id=8885 time=1491307651 user_id=2]
Ok, but you can't relax to a saddle point with conjugate gradients. This will take you farther from the saddle. You need a method which converges to a saddle, such as a min-mode following method. Perhaps simpler is to continue your NEB ...

Thank you very much for your response and help. I will try again the calculation taking your advice and recommendation into account.

Regards

As I told you in my first post, I relaxed the saddle point with EDIFF = 1E-6 and EDIFFG = -0.001. The INCAR file used was:

NPAR = 2
ISTART = 0
ENCUT = 479
PREC = Acc
EDIFF = 1E-6
EDIFFG = -0.001

NSW = 100
IBRION = 2
ISIF = 2
ISYM = 0
SMASS = 2
ISMEAR = 2
SIGMA = 0.2
POTIM = 0.25
IOPT = 2 ...

Dear Graeme,

Thank you very much for your help. Please find attached the original NEB calculation with the minimum amount of files that I think are necessary to check it. Please remember that I re-relaxed the equilibrium and saddle points with much more demanding conditions subsequently.

I look ...

Hello everybody!

I am studying a bcc system with a monovacancy. The goal is to find the prefactor, so I first perform a NEB calculation, by means of the compiled VASP TST binary, in order to find the saddle point. All calculations are well-converged both at the minimum and the saddle point (EDIFF ...

Thank yoy very much for your fast response. I will try to perform my calculations taking into account your advice.

Regards,
Sergio L. Palacios

Hello everybody!

I am studying the system bcc-tungsten with a trivacancy. The goal is to find the prefactor, so I first perform a NEB calculation in order to fix the saddle point. Next I run the dymseldsp script and the DISPLACECAR file is obtained, so I now proceed to run VASP again. Finally the ...