no convergence blues with bulk sio2
Axel
akoh... at gmail.com
Fri Aug 3 01:06:26 UTC 2007
hi all!
the following input fails to converge (either with OT set to ON or
OFF).
the exact same setting work very nicely with bulk h2o...
does anybody have an idea where the problem could be?
&GLOBAL
FFTLIB FFTW3
PROJECT sio2-liq-qs
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1000
TIMESTEP 0.2
TEMPERATURE 4000.0
TEMPERATURE_TOLERANCE 100.0
&END MD
&PRINT
&TRAJECTORY
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
CHARGE 0
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
&END MGRID
&QS
WF_INTERPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 30
WRITE_RESTART_EACH 0
&OT OFF
MINIMIZER DIIS
N_DIIS 7
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 5
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 14.257800 14.257800 14.257800
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME sio2-liq.pdb
&END
&KIND Si
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
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