Hi
I am running a relatively large system.
I am running CDFT to get the vector file, which will be used to calculate the electron transfer coupling vector.
but after running more than 47 hours on a 128 processor,
nothing has written in output file except initial basis information.
Would you please check if I am doing anything wrong with the input file?
Tail output :
Damping( 0%) Levelshifting(0.0) DIIS
--------------- ------------------- ---------------
dE on: start N/A start
dE off: 2 iters N/A 100 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
input file : ...............................................................
start PbS-PDI2_PbSpart
geometry noautosym nocenter noautoz
Pb 7.25766700 5.56316400 7.78545000
Pb 6.07666400 11.46899300 7.01000600
Pb 4.87993900 12.10721300 12.91311500
Pb 12.98044500 7.12708200 8.68713100
.
.
.
.
.
.
.
.
C 23.23564200 -5.42084200 11.93893500
H 23.45359500 -5.85816800 12.91638400
C 24.57082700 -5.04495300 11.28607400
C 25.49973500 -6.23431400 11.07395700
H 25.06654000 -4.30984500 11.93336700
H 24.37460800 -4.55112300 10.32882000
H 26.46169600 -5.89813900 10.67253800
H 25.69744800 -6.76357800 12.01387000
H 25.08221100 -6.95502200 10.36248600
C 22.37787100 -6.42593200 11.14563600
C 22.51471600 -7.85525100 11.66401800
H 22.63869400 -6.37768800 10.08288500
H 21.32510700 -6.12982700 11.21164200
H 21.90355400 -8.54308800 11.06920200
H 23.54962300 -8.21069500 11.62235700
H 22.18132600 -7.92805000 12.70607300
N 16.63315500 5.16074200 15.02143200
C 17.25449200 4.46149100 16.06345700
C 16.72814200 4.83073000 13.68017300
O 16.16344100 5.52064100 12.82571100
O 17.14712200 4.85871400 17.21322900
C 15.84649200 6.33566300 15.37977700
C 16.69940100 7.60304500 15.47472500
H 15.36356900 6.12796700 16.33546400
H 15.08228500 6.44515600 14.61062200
H 17.23786100 7.63985500 16.42339700
H 17.44248600 7.59840700 14.66618900
C 15.87380000 8.86324200 15.31091700
O 15.89308900 9.76839500 16.15204400
O 15.16106600 8.96405300 14.22818000
end
basis
Pb library "LANL2DZ ECP"
S library 6-31G*
C library 6-31G*
H library 6-31G*
O library 6-31G*
F library 6-31G*
N library 6-31G*
end
ecp
Pb library "LANL2DZ ECP"
end
charge 0
dft
xc pbe0
maxiter 100
convergence nolevelshifting
odft
mult 1
direct
cdft 1 210 charge +1
vectors output PbS-PDI2_PbSpart.mo
end
task dft
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