eon @ vasp
Posted: Sun Oct 12, 2014 12:30 pm
Hi,
I'd like to perform some dimer calculations with eon and VASP. I've seen that there is an MPI and a 'over files' interface to VASP. I'd like to use the 'over files' interface.
Could you provide a set of input files as an example, please? Are there some special options in INCAR that are important?
My current INCAR looks like this:
and my config. ini like this
using these files I get the following message: vasp died unexpectedly!
From the OUTCAR file, I can see that VASP does not crash, as it terminates properly by showing the final timings (General timing and accounting informations for this job)
It seems as if EON can call VASP only once.
Here are the contents of client.log:
Best,
Markus
I'd like to perform some dimer calculations with eon and VASP. I've seen that there is an MPI and a 'over files' interface to VASP. I'd like to use the 'over files' interface.
Could you provide a set of input files as an example, please? Are there some special options in INCAR that are important?
My current INCAR looks like this:
Code: Select all
SYSTEM = test
LINTERACT = .TRUE.
Startparameter for this run:
ISYM = 0
PREC = Accurate
NWRITE = 2; LPETIM = F write-flag & timer
ISPIN = 1
Electronic Relaxation 1
NELM = 300
EDIFF = 1.E-07 stopping-criterion for ELM
LREAL = .FALSE. A real-space projection
Ionic relaxation
ALGO = Normal
DOS related values:
ISMEAR = 0 ; SIGMA = 0.1 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
Write flags
LAECHG = .FALSE.
LCHARG = .FALSE.
LWAVE = .FALSE.
!NBANDS = 350
ADDGRID = .TRUE.
MAXMIX = 20
AMIX = 0.05
BMIX = 0.0001
AMIX_MAG = 0.3
BMIX_MAG = 0.0001
LPLANE = .TRUE.
NPAR = 4
LSCALU = .FALSE.
NSIM = 4
ENCUT = 600
IBRION = -1
POTIM = 0
NSW = 0
PSTRESS = 0.000000000000000E+00
EDIFFG = -1.000000000000000E-06
ISIF = 0
Code: Select all
[Main]
job = saddle_search
finite_difference = 0.01
[Potential]
potential = vasp
[Optimizer]
opt_method = lbfgs
lbfgs_memory = 20
max_move = 0.2
converged_force = 0.01
max_iterations = 600
[Saddle Search]
min_mode_method = dimer
[Dimer]
converged_angle = 0.1
rotations_max = 20
[Debug]
write_movies = False
From the OUTCAR file, I can see that VASP does not crash, as it terminates properly by showing the final timings (General timing and accounting informations for this job)
It seems as if EON can call VASP only once.
Here are the contents of client.log:
Code: Select all
nohup: ignoring input
EON Client
VERSION: rexported
BUILD DATE: Sun Oct 12 16:02:23 CEST 2014
Hostname: titan
OS: Linux
Arch: x86_64
PID: 63021
DIR: /home/markus/tests
Loading parameter file config.ini
* [Main] job: saddle_search
* [Main] finite_difference: 0.01
* [Potential] potential: vasp
* [Debug] write_movies: False
* [Optimizer] opt_method: lbfgs
* [Optimizer] converged_force: 0.01
* [Optimizer] max_iterations: 600
* [Optimizer] max_move: 0.2
* [Optimizer] lbfgs_memory: 20
* [Dimer] converged_angle: 0.1
* [Dimer] rotations_max: 20
* [Saddle Search] min_mode_method: dimer
Saddle point search started from reactant with energy -135.950321 eV.
[Dimer] Step Step Size Delta E ||Force|| Curvature Torque Angle Rots
vasp died unexpectedly!
Best,
Markus