Hi everybody,
we tried to run a cosmo calculation on the RI-PBE0 level. The system has c3v symmetry. When trying to do a ridft singlepoint with cosmo switched on, the program crashes after convergence with a PGFIO sequential read/write error.
The same happens when we turn symmetry down to C1, run a singlepoint on that symmetry, then run cosmo.
Other cosmo calculations work fine, even on the very same level of theory. The same calculation works >without< RI (and it doesn´t matter if c3v or c1 is the symmetry).
There is enough disk space and free memory.
The control and coord files are attached. Is this a bug or is there a mistake in our input ?
CONTROL:
$cosmo
epsilon= 36.640
rsolv= 1.30
$cosmo_atoms
# radii in Angstrom units
h 1,5-7 \
radius= 1.3000
n 2 \
radius= 1.8300
c 3-4 \
radius= 2.0000
$cosmo_out file=out.cosmo
$title
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
h 1,5-7 \
basis =h def-TZVP \
jbas =h def-TZVP
n 2 \
basis =n def-TZVP \
jbas =n def-TZVP
c 3-4 \
basis =c def-TZVP \
jbas =c def-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=3654
natoms=7
nshell=43
nbf(CAO)=84
nbf(AO)=81
dim(trafo[SAO<-->AO/CAO])=90
rhfshells=1
$scfmo file=mos
$closed shells
a 1-11 ( 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 pbe0
gridsize m4
$ricore 1100
$jbas file=auxbasis
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$last step dscf
$last SCF energy change = -.10357159
$dipole from dscf
x 0.00000549536900 y -0.00022773026001 z -0.41435971630662 a.u.
| dipole | = 1.0532054652 debye
$orbital_max_rnorm 0.98549731028928E-04
$end
COORD:
$coord
0.00000000000000 0.00000000000000 -4.25763310430875 h
0.00000000000000 0.00000000000000 -2.35016022747579 n
0.00000000000000 0.00000000000000 -0.19909399195327 c
0.00000000000000 0.00000000000000 2.49767311912018 c
-0.97735225386244 1.69282376058170 3.17502075626074 h
-0.97735225386244 -1.69282376058170 3.17502075626074 h
1.95470450772488 0.00000000000000 3.17502075626074 h
$redundant
number_of_atoms 7
degrees_of_freedom 15
internal_coordinates 15
frozen_coordinates 0
# definitions of redundant internals
1 k 1.0000000000000 stre 1 2 val= 1.90747
2 k 1.0000000000000 stre 2 3 val= 2.15107
3 k 0.8660254037844 linc 1 4 2 5 val= 0.00000
0.8660254037844 linc 2 4 3 5
4 k 0.8660254037844 linc 1 4 2 5 val= 0.00000
-0.8660254037844 linc 2 4 3 5
5 k 0.8660254037844 linp 1 4 2 5 val= 0.00000
0.8660254037844 linp 2 4 3 5
6 k 0.8660254037844 linp 1 4 2 5 val= 0.00000
-0.8660254037844 linp 2 4 3 5
7 k 1.0000000000000 stre 4 3 val= 2.69677
8 k 1.0000000000000 stre 4 5 val= 2.06874
9 k 1.0000000000000 stre 4 6 val= 2.06874
10 k 1.0000000000000 stre 4 7 val= 2.06874
11 k 0.4109908886962 bend 5 3 4 val= 0.38021
0.4109908886962 bend 6 3 4
-0.4054871425114 bend 6 5 4
0.4109908886962 bend 7 3 4
-0.4054871425114 bend 7 5 4
-0.4054871425114 bend 7 6 4
12 k 0.1504523143041 bend 5 3 4 val= 0.00000
0.2856226483154 bend 6 3 4
0.6751417792097 bend 6 5 4
-0.4360749626196 bend 7 3 4
-0.4422078759300 bend 7 5 4
-0.2329339032797 bend 7 6 4
13 k 0.4166723099468 bend 5 3 4 val= 0.00000
-0.3386316812190 bend 6 3 4
0.1208243844441 bend 6 5 4
-0.0780406287279 bend 7 3 4
0.5242777397298 bend 7 5 4
-0.6451021241739 bend 7 6 4
14 k 0.6857190637270 bend 5 3 4 val= 0.00000
-0.3304805309288 bend 6 3 4
-0.2294490352713 bend 6 5 4
-0.3552385327982 bend 7 3 4
-0.2134578093211 bend 7 5 4
0.4429068445924 bend 7 6 4
15 k 0.0142940390439 bend 5 3 4 val= 0.00000
-0.6009971485688 bend 6 3 4
0.3789523096235 bend 6 5 4
0.5867031095249 bend 7 3 4
-0.3881848482305 bend 7 5 4
0.0092325386070 bend 7 6 4
15 non zero eigenvalues of BmBt
1 3.777286648 1 0
1
2 3.406942024 2 0
2
3 3.406942024 3 0
3
4 2.760827154 4 0
4
5 1.351453584 5 0
5
6 1.286905519 6 0
6
7 1.286905519 7 0
7
8 0.862716218 8 0
8
9 0.740133975 9 0
9
10 0.740133975 10 0
10
11 0.694585077 11 0
11
12 0.694585077 12 0
12
13 0.265469055 13 0
13
14 0.194956891 14 0
14
15 0.194956891 15 0
15
$user-defined bonds
$end
Cheers
Nils
