[CP2K-user] [CP2K:20892] CELL_OPT stops running right before SCF cycle
Margherita
maggie.burraschi at gmail.com
Mon Nov 11 10:44:37 UTC 2024
Dear CP2K users,
I am trying to run CELL_OPT calculations.
The calculations start running correctly, but after one or a few steps it
stops without any warning or error message. I stops right before the next
SCF cycle.
This is the part of my input:
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME interface
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX xyz
LIST 256..325
&END FIXED_ATOMS
&END CONSTRAINT
&CELL_OPT
OPTIMIZER BFGS
TYPE DIRECT_CELL_OPT
KEEP_ANGLES .TRUE.
KEEP_SYMMETRY .TRUE.
&END CELL_OPT
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ./BASIS_SETS
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
&MGRID
NGRIDS 4
CUTOFF 300
REL_CUTOFF 60
&END MGRID
&QS
EPS_DEFAULT 1.0E-14
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-07
MAX_SCF 500
ADDED_MOS 1000
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 0.5
NBROYDEN 8
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
.
.
.
&END FORCE_EVAL
The output file just stops like so:
Number of electrons:
2980
Number of occupied orbitals:
1535
Number of molecular orbitals:
2490
Number of orbital functions:
6500
Number of independent orbital functions:
6500
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
The system is an interface between two solids and the cell contains
approximately 400 atoms. I am using cp2k-2023.2. Does anyone have any ideas
on why this might be happening and how to resolve the issue?
Thank you in advance,
Margherita
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