[ase-users] NEB problem setting calculator

[Hasan Al-Mahayni]

Hello,

I have a simple problem. I am trying to run NEB after optimizing two slabs,
and I am getting this error when I run the job:

srun: Job 5622387 step creation temporarily disabled, retrying

This means the job is stuck... And by debugging I realized it is the
set._calculator part that is not working... see the script below.


from ase import io
from ase.neb import NEB
from ase.optimize import MDMin
from ase.calculators.cp2k import CP2K
from ase.io import read
from ase.optimize import BFGS
from ase.constraints import FixAtoms
from ase.visualize import view

inp=  """
!  &EXT_RESTART
 !   RESTART_FILE_NAME cp2k-1.restart
!  &END

&GLOBAL
 EXTENDED_FFT_LENGTHS .TRUE.         !Get more libraries
 FFTW_PLAN_TYPE ESTIMATE             !Quick estimate, no runtime
measurements.
 PREFERRED_FFT_LIBRARY FFTW3         !Preferred library
 &TIMINGS SILENT                     !Specify % of CPUTIME above which the
contribution will be inserted in the final timing report
  THRESHOLD 1e-08
 &END TIMINGS
&END GLOBAL

&MOTION
 &PRINT
  &TRAJECTORY
   FORMAT XYZ
  &END TRAJECTORY
 &END PRINT
&END MOTION

&FORCE_EVAL
 &PRINT
  &STRESS_TENSOR
  &END STRESS_TENSOR
 &END PRINT
 &DFT
 UKS .TRUE.                      !Requests a spin-polarized calculation
using alpha and beta orbitals, i.e. no spin restriction is applied
  CHARGE 0                   !Total charge
  WFN_RESTART_FILE_NAME cp2k-RESTART.kp
  &MGRID
   NGRIDS 5
   RELATIVE_CUTOFF 50
  &END MGRID
  &QS
   EPS_DEFAULT 1.0E-12
   METHOD GPW
   EXTRAPOLATION USE_GUESS
  &END QS
  &SCF
   EPS_SCF 1.0E-7
   SCF_GUESS RESTART            !Use the RESTART file as an initial guess
(and ATOMIC if not present).
   ADDED_MOS  200
   CHOLESKY  OFF
   &OUTER_SCF  F
    EPS_SCF 1.0E-7
    MAX_SCF 50
   &END OUTER_SCF
   &SMEAR  T
    METHOD  FERMI_DIRAC
    ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
   &END SMEAR
   &MIXING  T
    METHOD  BROYDEN_MIXING
    ALPHA     4.0000000000000002E-01
    BETA     1.5000000000000000E+00
    NMIXING  5
    NBUFFER  8
   &END MIXING
  &END SCF
  &XC
   FUNCTIONAL_ROUTINE NEW
   DENSITY_CUTOFF 1.0e-12
   GRADIENT_CUTOFF 1.0e-12
   TAU_CUTOFF 1.0e-12
   &XC_FUNCTIONAL
   &END XC_FUNCTIONAL
   &XC_GRID
    USE_FINER_GRID  .TRUE.
   &END XC_GRID
  &END XC
  &POISSON
   POISSON_SOLVER  PERIODIC
   PERIODIC  XYZ
  &END POISSON
  &KPOINTS
   SCHEME  MONKHORST-PACK  3 3 1
   FULL_GRID  .TRUE.
  &END KPOINTS
 &END DFT
 &SUBSYS
&END SUBSYS
&END FORCE_EVAL

 """

# Read initial and final states:
initial = io.read('slab1.traj')
final = io.read('slab2.traj')

images = [initial]
images += [initial.copy() for i in range(3)]
images += [final]

for i in range(1,4):

images[i].set_calculator(CP2K(print_level='MEDIUM',xc='PBE',cutoff=6122.564129652
,max_scf=100,poisson_solver='none'
,potential_file='GTH_POTENTIALS',inp=inp))


Did anyone encounter the same problem? Because I can set the calculator of
one image but when I try setting the calculator to multiple images , I get
the error message above.

Thanks,

Hasan.
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