I am running a DFT raman calculation and got the following errors. I have included the input file below also.
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0
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Grid integrated density: 0.000000000000
Requested integration accuracy: 0.10E-13
SCF residual: 4.58449931043849
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cphf_solve2:SCF residual greater than 1d-2 0
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current input line :
287: task dft raman
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5:5:cphf_solve2:SCF residual greater than 1d-2:: -1
(rank:5 hostname:sh-18-01.int pid:110142):ARMCI DASSERT fail. ../../ga-5.6.3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
start U-2a-2h2O-triplet
echo
- scratch_dir /scratch
ecce_print ecce.out
- permanent_dir /home/zzhang/nwchem-runs/actinides/uo2-ua1
memory stack 1300 mb heap 100 mb global 2600 mb noverify
- memory 2000 mb
charge 0
set int:txs:limxmem 25304282
geometry noautoz
U -0.09793583 -0.00456198 -0.04939472
O -0.00107705 0.38980191 2.44789156
O -1.75503115 -1.32780754 -0.79466076
N -1.81523693 -2.70301111 -1.04990463
O 1.73172918 -0.86186043 1.07843731
N 2.17879772 -2.17472969 1.24712482
N 0.22640785 -2.51403704 0.03633262
C -0.71606270 -3.30499766 -0.56481607
C -0.53965167 -4.79653288 -0.67768984
H -0.04281209 -5.03767456 -1.63532397
H -1.52654288 -5.27835689 -0.70326585
C 0.32338883 -5.31530449 0.49664766
H 0.54585740 -6.38310629 0.35803354
H -0.24585518 -5.22253289 1.43657091
C 1.63830175 -4.50902943 0.60851000
H 2.29220727 -4.74318766 -0.25148482
H 2.20426646 -4.77379585 1.51241789
C 1.34700476 -3.03104074 0.61962500
O 0.18427729 -0.41582904 -2.52438549
O 1.79538897 0.96692038 -1.23772127
N 2.16907293 2.29141100 -1.29789875
O -1.85099348 1.28084345 0.61225251
N -1.86540428 2.62570182 0.99775686
N 0.21021708 2.51390938 -0.05010094
C 1.31896388 3.08307820 -0.59125418
C 1.60545809 4.55656760 -0.46695291
H 2.27965850 4.72182470 0.39367254
H 2.15283396 4.89277100 -1.35866392
C 0.29437939 5.34910112 -0.26182789
H 0.52020801 6.39943083 -0.02818267
H -0.28895233 5.34371951 -1.19753731
C -0.55184640 4.72190841 0.87166583
H -0.03693151 4.86696322 1.83917882
H -1.53607377 5.20152604 0.95995000
C -0.73855892 3.25018374 0.61373633
H 1.04202972 0.00320492 -2.78362340
H -0.29546504 -0.89410735 -3.22805122
H 0.84023596 0.04952741 2.82633942
H -0.60758210 0.81864311 3.08385514
end
- set geometry:actlist 7:12 20:31
BASIS spherical
U library "Stuttgart_RLC_ECP"
N library "Stuttgart_RLC_ECP"
C library "Stuttgart_RLC_ECP"
O library "Stuttgart_RLC_ECP"
H library "DZVP_(DFT_Orbital)"
END
ECP
U library "Stuttgart_RLC_ECP"
N library "Stuttgart_RLC_ECP"
C library "Stuttgart_RLC_ECP"
O library "Stuttgart_RLC_ECP"
END
dft
xc xperdew91 perdew91
iterations 1600
CONVERGENCE ncydp 1600
CONVERGENCE ncyds 1600
CONVERGENCE ncysh 1600
CONVERGENCE damp 70
odft
mult 3
- vectors input uo2-2ah2-2h2-quintet.movecs
end
driver
MAXITER 600
end
task dft optimize
task dft freq
task dft raman
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