zero step size in cell optimisation
isaac sugden
isaac... at gmail.com
Tue Jan 28 14:25:09 UTC 2014
Hello All,
I have recently studied a graphitic material with CP2K, described by this
input files first section:
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME MAY
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER CG
&END GEO_OPT
&CELL_OPT
OPTIMIZER CG
TYPE DIRECT_CELL_OPT
&END CELL_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
# WFN_RESTART_FILE_NAME MAY-RESTART.wfn
&SCF
MAX_SCF 1000
SCF_GUESS ATOMIC
&OT
LINESEARCH 3PNT
&END OT
&END SCF
&QS
EPS_DEFAULT 9.9999999999999998E-13
EPS_GVG_RSPACE 9.9999999999999995E-07
EPS_PGF_ORB 9.9999999999999995E-07
&END QS
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
DENSITY_SMOOTH_CUTOFF_RANGE 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD2
R_CUTOFF 15.0
SCALING 1.0
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
the cell optimisations see convergence of step size to 0, whilst retaining
high forces:
Max. step size = 0.0000000000
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000000000
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0102471915
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0009970071
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Vibrational analysis sees some negative frequencies.
Has anyone else experienced something similar? ~I have looked at using BFGS
as the optimizer but this sees an increase in energy.
many thanks,
Isaac
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