Hello
Following in my input which I am trying to calculate, but I am facing repeated errors while performing this task.
start Cu-singlet
title "CDFT for Cu-hedp complex"
geometry units angstroms
Cu 2.367615000 6.820525000 16.141388000
P 4.972409000 5.723075000 14.942223000
P 4.955077000 6.653845000 17.779067000
C 5.991272000 6.496681000 16.264219000
C 7.205286000 5.630274000 16.540669000
O 5.791658000 5.640725000 13.672704000
O 5.742741000 7.317980000 18.896622000
O 6.475099000 7.785565000 15.813621000
O 3.751185000 6.630905000 14.748708000
O 3.754478000 7.537470000 17.384587000
O 1.131839000 6.670513000 17.648291000
O 1.179077000 5.772199000 14.973841000
O 1.955102000 8.965530000 15.723237000
H 5.771655000 8.317512000 15.626893000
H 7.832932000 6.128114000 17.166407000
H 6.968412000 4.884888000 16.951206000
H 7.651145000 5.501000000 15.792432000
H 2.592331483 9.318622247 15.098045469
H 5.822632476 8.260537906 18.732909004
H 6.557859053 6.215418780 13.737995690
Cu 3.341964000 4.181475000 16.966435000
P 0.737171000 5.278925000 18.165601000
P 0.754503000 4.348155000 15.328757000
C -0.281692000 4.505319000 16.843605000
C -1.495706000 5.371727000 16.567155000
O -0.033161000 3.684020000 14.211202000
O -0.765519000 3.216435000 17.294203000
O -0.082078000 5.361275000 19.435120000
O 1.958395000 4.371095000 18.359116000
O 1.955102000 3.464530000 15.723237000
O 3.754478000 2.036470000 17.384587000
O 4.577741000 4.331487000 15.459533000
O 4.530503000 5.229801000 18.133983000
H -1.258832000 6.117112000 16.156618000
H -1.941565000 5.501000000 17.315392000
H -2.123352000 4.873886000 15.941417000
H -0.115055032 4.512056413 19.881595426
H -0.062075000 2.684488000 17.480931000
H -0.163217462 2.747706899 14.378543248
H 4.687139641 1.847467802 17.258015156
end
basis
H library ahlrichs_vdz
C library ahlrichs_vdz
O library ahlrichs_vdz
P library ahlrichs_vdz
Cu library ahlrichs_tzv
end
driver
maxiter 50
end
dft
iterations 1000
xc b3lyp
convergence nolevelshifting
odft
mult 1
cdft 1 20 spin 0.5
cdft 21 40 spin -0.5
end
task dft
but I am facing the error as follows:
0:0:CDFT failed to optimize multipliers, cdft_maxiter=:: 999
(rank:0 hostname:dft pid:28716):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0: ARMCI aborting 999 (0x3e7).
CDFT failed to optimize the multipliers.
multipliers:
1 -0.0089228345
2 0.0089228345
------------------------------------------------------------------------
CDFT failed to optimize multipliers, cdft_maxiter= 999
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
I upgraded from version 6.0 to 6.3 but the issue has not been resolved. I suspect there must be a simple error somewhere which I am failing to notice... also there is another post in the forum with a similar error being reported but has not been answered and hence I am helpless...
I request you to kindly rectify problem and reply asap as I have submission deadline this weekend. Please help!!
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