I am still having problems with the PEECM. Here is the control file I am trying to use to simulate a 2D zirconia (ZrO2) surface:
$title
Zirconia
$operating system unix
$symmetry ci
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
zr 1,3,7,9,13,15,19,21 \
basis =zr def-TZVP \
ecp =zr def-ecp \
jbas =zr def-TZVP
o 2,4-6,8,10-12,14,16-18,20,22-24 \
basis =o def-SV(P) \
jbas =o def-SV(P)
$embed
periodic 2
wsicl 2.0
lmaxmom 25
cell angs
14.098 14.098 14.988 90.000 90.000 90.000
cluster ang
Zr 4.39000000 6.14600000 6.23500000
O 4.39000000 4.39000000 5.26234000
Zr 6.14600000 4.39000000 8.72900000
O 4.39000000 4.39000000 7.75634000
O 6.14600000 6.14600000 9.70166000
O 6.14600000 6.14600000 7.20766000
Zr 7.90200000 6.14600000 6.23500000
O 7.90200000 4.39000000 5.26234000
Zr 9.65800000 4.39000000 8.72900000
O 7.90200000 4.39000000 7.75634000
O 9.65800000 6.14600000 9.70166000
O 9.65800000 6.14600000 7.20766000
Zr 4.39000000 9.65800000 6.23500000
O 4.39000000 7.90200000 5.26234000
Zr 6.14600000 7.90200000 8.72900000
O 4.39000000 7.90200000 7.75634000
O 6.14600000 9.65800000 9.70166000
O 6.14600000 9.65800000 7.20766000
Zr 7.90200000 9.65800000 6.23500000
O 7.90200000 7.90200000 5.26234000
Zr 9.65800000 7.90200000 8.72900000
O 7.90200000 7.90200000 7.75634000
O 9.65800000 9.65800000 9.70166000
O 9.65800000 9.65800000 7.20766000
end
content ang
Zr 0.87800000 2.63400000 6.23500000
O 0.87800000 0.87800000 5.26234000
Zr 2.63400000 0.87800000 8.72900000
O 0.87800000 0.87800000 7.75634000
O 2.63400000 2.63400000 9.70166000
O 2.63400000 2.63400000 7.20766000
Zr 4.39000000 2.63400000 6.23500000
O 4.39000000 0.87800000 5.26234000
Zr 6.14600000 0.87800000 8.72900000
O 4.39000000 0.87800000 7.75634000
O 6.14600000 2.63400000 9.70166000
O 6.14600000 2.63400000 7.20766000
Zr 7.90200000 2.63400000 6.23500000
O 7.90200000 0.87800000 5.26234000
Zr 9.65800000 0.87800000 8.72900000
O 7.90200000 0.87800000 7.75634000
O 9.65800000 2.63400000 9.70166000
O 9.65800000 2.63400000 7.20766000
Zr 11.41400000 2.63400000 6.23500000
O 11.41400000 0.87800000 5.26234000
Zr 13.17000000 0.87800000 8.72900000
O 11.41400000 0.87800000 7.75634000
O 13.17000000 2.63400000 9.70166000
O 13.17000000 2.63400000 7.20766000
Zr 0.87800000 6.14600000 6.23500000
O 0.87800000 4.39000000 5.26234000
Zr 2.63400000 4.39000000 8.72900000
O 0.87800000 4.39000000 7.75634000
O 2.63400000 6.14600000 9.70166000
O 2.63400000 6.14600000 7.20766000
Zr 11.41400000 6.14600000 6.23500000
O 11.41400000 4.39000000 5.26234000
Zr 13.17000000 4.39000000 8.72900000
O 11.41400000 4.39000000 7.75634000
O 13.17000000 6.14600000 9.70166000
O 13.17000000 6.14600000 7.20766000
Zr 0.87800000 9.65800000 6.23500000
O 0.87800000 7.90200000 5.26234000
Zr 2.63400000 7.90200000 8.72900000
O 0.87800000 7.90200000 7.75634000
O 2.63400000 9.65800000 9.70166000
O 2.63400000 9.65800000 7.20766000
Zr 11.41400000 9.65800000 6.23500000
O 11.41400000 7.90200000 5.26234000
Zr 13.17000000 7.90200000 8.72900000
O 11.41400000 7.90200000 7.75634000
O 13.17000000 9.65800000 9.70166000
O 13.17000000 9.65800000 7.20766000
Zr 0.87800000 13.17000000 6.23500000
O 0.87800000 11.41400000 5.26234000
Zr 2.63400000 11.41400000 8.72900000
O 0.87800000 11.41400000 7.75634000
O 2.63400000 13.17000000 9.70166000
O 2.63400000 13.17000000 7.20766000
Zr 4.39000000 13.17000000 6.23500000
O 4.39000000 11.41400000 5.26234000
Zr 6.14600000 11.41400000 8.72900000
O 4.39000000 11.41400000 7.75634000
O 6.14600000 13.17000000 9.70166000
O 6.14600000 13.17000000 7.20766000
Zr 7.90200000 13.17000000 6.23500000
O 7.90200000 11.41400000 5.26234000
Zr 9.65800000 11.41400000 8.72900000
O 7.90200000 11.41400000 7.75634000
O 9.65800000 13.17000000 9.70166000
O 9.65800000 13.17000000 7.20766000
Zr 11.41400000 13.17000000 6.23500000
O 11.41400000 11.41400000 5.26234000
Zr 13.17000000 11.41400000 8.72900000
O 11.41400000 11.41400000 7.75634000
O 13.17000000 13.17000000 9.70166000
O 13.17000000 13.17000000 7.20766000
end
charges
Zr 4.0
O -2.0
end
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=124024
natoms=24
nshell=184
nbf(CAO)=496
nbf(AO)=456
dim(trafo[SAO<-->AO/CAO])=1152
rhfshells=1
$scfmo file=mos
$closed shells
ag 1-56 ( 2 )
au 1-56 ( 2 )
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant on
cartesian off
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$dft
functional b-p
gridsize m3
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$ricore 200
$rij
$jbas file=auxbasis
$last step define
$end
Can anyone point out any obvious (or not so obvious) problems with the control file?
The file coord contains only the QM region (Zr8O16). The basis, auxbasis, and mos files were generated using define in the usual way.
Here is the error message from job.last:
Extensions and centers of shell-pairs:
number of shells with a single center: 6510
number of shells with double centers: 339
Size of the simulation box: 28.32322 a.u.
Radius of 1st FMM zone: 84.96965 a.u.
Radius of QM cluster: 50.36950 a.u.
Radius of PC cluster: 8.20590 a.u.
Final radius of 1st FMM zone: 84.96965 a.u.
# of cells of 1st FMM zone: 37
# of PCs in 1st FMM zone: 810
MODTRACE: no modules on stack
Cell mismatch in nfpcstf
ridft ended abnormally
ridft step ended abnormally
next step = ridft
Another piece of information is the geometry for the QM region+PCs was generated using Gaussview, building up from the Zr2O4 crystal structure. I used Gaussview to build a 14.048x14.048x4.498A cluster, then added 10A to the z-axis and the crystal lattice is centered in the z-axis extra space. I do this because the manual says "the third dimension of the unit cell must be large enough to enclose the entire surface in this direction." I interpreted this as the z dimension should be the largest dimension, but I am not sure that is correct. Do you suggest any other methods for building the cluster and content regions?
Thanks,
Toby