convergence of the electronic wavefunction for metal surface
ires
inga.re... at uni-ulm.de
Tue Dec 1 11:09:25 UTC 2009
Hi,
maybe someone can help me with this: I'm trying to perform a geometry
optimization of C2H2 on Cu(100), and I can't get the electronic SCF to
convergence without using OT (with OT it's no problem, but since it is
a metallic surface, I thought it's better not to use OT?)
I tried adding MOs and also smearing - here is one of the inputs I
used:
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME /users/depart1/irespond/cp2k/BASIS_MOLOPT
POTENTIAL_FILE_NAME /users/depart1/irespond/cp2k/GTH_POTENTIALS
# RESTART_FILE_NAME ./cuc2h2_pbe-RESTART.wfn
&MGRID
CUTOFF 600
&END MGRID
&QS
EPS_DEFAULT 1.0E-8
&DISTRIBUTION
SKIP_OPTIMIZATION TRUE
&END DISTRIBUTION
&END QS
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
MAX_SCF 500
ADDED_MOS 50
&DIAGONALIZATION T
&END DIAGONALIZATION
&OUTER_SCF
OPTIMIZER DIIS
MAX_SCF 30
&END OUTER_SCF
&SMEAR
METHOD FERMI_DIRAC
WINDOW_SIZE 0.007349862
&END SMEAR
&END SCF
&XC
DENSITY_CUTOFF 1.0e-9
&XC_GRID
XC_SMOOTH_RHO SPLINE3
XC_DERIV SPLINE3_SMOOTH
&END XC_GRID
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.3 7.3 18.65
&END CELL
&COORD
Cu 0.0000000000 0.0000000000 0.0000000000
Cu 1.8250000000 1.8250000000 0.0000000000
Cu 0.0000000000 3.6500000000 0.0000000000
Cu 1.8250000000 -1.8250000000 0.0000000000
Cu 3.6500000000 0.0000000000 0.0000000000
Cu -1.8250000000 1.8250000000 0.0000000000
Cu 3.6500000000 3.6500000000 0.0000000000
Cu -1.8250000000 -1.8250000000 0.0000000000
Cu -1.8250000000 0.0000000000 1.8250000000
Cu 3.6500000000 1.8250000000 1.8250000000
Cu -1.8250000000 3.6500000000 1.8250000000
Cu 3.6500000000 -1.8250000000 1.8250000000
Cu 1.8250000000 0.0000000000 1.8250000000
Cu 0.0000000000 1.8250000000 1.8250000000
Cu 1.8250000000 3.6500000000 1.8250000000
Cu 0.0000000000 -1.8250000000 1.8250000000
Cu 0.0027629890 0.1810678691 3.5521582796
Cu 2.0009703441 1.8306590329 3.7419132473
Cu 0.0012714586 3.5522008702 3.5509776811
Cu 1.6331335266 -1.8263840871 3.6506701186
Cu -3.6527301762 -0.2667803211 3.6469179283
Cu -1.9117113169 1.8216433088 3.8247004427
Cu -3.6354479501 4.00316486646 3.6502743039
Cu -1.5520623914 -1.7336304355 3.6519202615
C -3.6540423726 1.2728466111 5.0359160553
C -3.6577740344 2.5275816699 5.0430626704
H -3.6575062980 0.6958416548 5.9483529244
H -3.6560211188 3.0906730999 5.9596030311
&END COORD
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&KIND C
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT cuc2h2_pbe
PREFERRED_FFT_LIBRARY FFTSG
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
MAX_ITER 300
MAX_FORCE 1.E-7
OPTIMIZER BFGS
&END GEO_OPT
&END MOTION
Any help/tips/comments/suggestions would be greatly appreciated.
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