Hi Sean,
Thank you for the suggestion. After editing the input file I gave a shot at the calculation this time it ended up saying the below error message.
Input file:
title B3LYP/cc-pvdz/zora"
memory total 400 mb
echo
geometry units angstroms
symmetry c1
Ir 0.0429710000000 0.0037150000000 -0.0518300000000
C 2.0837130000000 0.2858480000000 -0.1881780000000
C 2.4110990000000 0.4583120000000 -1.5657240000000
C 3.7831340000000 0.7080860000000 -1.8802690000000
C 4.7652080000000 0.7909470000000 -0.8775270000000
C 4.4188390000000 0.6383280000000 0.4682270000000
C 3.0821370000000 0.3980000000000 0.8086920000000
C 1.3356020000000 0.3528330000000 -2.5939620000000
N 0.0902830000000 0.1007240000000 -2.1018020000000
C -0.9315740000000 -0.0265630000000 -2.9795080000000
C -0.7944140000000 0.0858860000000 -4.3656600000000
C 0.4758120000000 0.3496930000000 -4.8824170000000
C 1.5449290000000 0.4823910000000 -3.9873640000000
F 4.2182270000000 0.8801900000000 -3.1493910000000
F 5.3640050000000 0.7268600000000 1.4331450000000
H 5.7932200000000 0.9774600000000 -1.1474910000000
H 2.8390300000000 0.3019010000000 1.8546090000000
H -1.9117540000000 -0.2336030000000 -2.5860150000000
H -1.6494290000000 -0.0259470000000 -5.0157220000000
H 0.6310880000000 0.4470350000000 -5.9469250000000
H 2.5094620000000 0.6794230000000 -4.4187700000000
C -0.1830850000000 2.0442310000000 0.1045180000000
C -1.5781820000000 2.3288620000000 0.0993620000000
C -1.9585370000000 3.6954000000000 0.2772130000000
C -0.9993590000000 4.7154180000000 0.4130310000000
C 0.3657590000000 4.4129920000000 0.3894330000000
C 0.7691740000000 3.0808140000000 0.2396900000000
C -2.5566280000000 1.2145890000000 -0.0627220000000
N -2.0189890000000 -0.0395580000000 -0.0978640000000
C -2.8690300000000 -1.0866580000000 -0.2205200000000
C -4.2529320000000 -0.9701620000000 -0.3713210000000
C -4.8073170000000 0.3107770000000 -0.3786320000000
C -3.9491100000000 1.4065250000000 -0.2289280000000
F -3.2518690000000 4.0885700000000 0.3340970000000
F 1.2873660000000 5.3963330000000 0.5163360000000
H -1.3180120000000 5.7383570000000 0.5413570000000
H 1.8267330000000 2.8678250000000 0.2396730000000
H -2.4569190000000 -2.0787580000000 -0.2021350000000
H -4.8739190000000 -1.8483140000000 -0.4695330000000
H -5.8716690000000 0.4537060000000 -0.4945890000000
H -4.4049260000000 2.3798190000000 -0.2461500000000
N -0.9813790000000 -0.0040710000000 2.5276970000000
C -1.3246040000000 -1.2770580000000 2.7381330000000
C -0.1902840000000 -2.0557810000000 2.3540030000000
C 0.8059810000000 -1.1904620000000 2.6895770000000
N 0.2519230000000 -0.1617770000000 1.9924980000000
C -0.1441430000000 -3.1927370000000 1.3714000000000
P 0.1323950000000 -2.3547690000000 -0.2818950000000
C 1.9693860000000 -2.6539570000000 -0.5927470000000
C 2.4214350000000 -2.7557740000000 -1.9272970000000
C 3.7788860000000 -2.9869860000000 -2.2198140000000
C 4.7073060000000 -3.1327180000000 -1.1734450000000
C 4.2709370000000 -3.0543430000000 0.1616210000000
C 2.9115260000000 -2.8223340000000 0.4479190000000
C -0.4069850000000 -3.8716860000000 -1.2436460000000
C 0.1571880000000 -5.1490670000000 -1.0244340000000
C -0.2773710000000 -6.2638230000000 -1.7671470000000
C -1.2807100000000 -6.1128480000000 -2.7420770000000
C -1.8417500000000 -4.8440320000000 -2.9769870000000
C -1.4023530000000 -3.7322200000000 -2.2331360000000
C -2.7535400000000 -1.6731700000000 3.0743240000000
F -3.6253030000000 -0.7042600000000 2.7905580000000
F -3.1036280000000 -2.7695610000000 2.4001890000000
F -2.8303670000000 -1.9423480000000 4.3776610000000
H 1.0177680000000 -0.8664360000000 3.7023820000000
H 0.6443870000000 -3.9042810000000 1.6107400000000
H -1.0734030000000 -3.7610140000000 1.3602710000000
H 1.7140160000000 -2.6495550000000 -2.7375240000000
H 4.1052790000000 -3.0524600000000 -3.2475680000000
H 5.7503060000000 -3.3082870000000 -1.3942070000000
H 4.9805190000000 -3.1682590000000 0.9685000000000
H 2.6081800000000 -2.7591280000000 1.4802430000000
H 0.9409870000000 -5.2791660000000 -0.2928640000000
H 0.1648930000000 -7.2338920000000 -1.5926800000000
H -1.6135570000000 -6.9671120000000 -3.3136690000000
H -2.6061670000000 -4.7226800000000 -3.7306450000000
H -1.8314840000000 -2.7614180000000 -2.4283110000000
end
basis
Ir library cc-pVDZ-pp rel
P library 6-31G**
C library 6-31G**
F library 6-31G**
H library 6-31G**
N library 6-31G**
end
DFT
XC B3LYP
END
RELATIVISTIC
ZORA ON
END
task DFT energy
Error Message:
Superposition of Atomic Density Guess
-------------------------------------
charge = 77.0 Ir (Iridium)
symmetry species s p d f
number of basis functions =22 19 11 1
number of cont. functions = 4 4 3 1
number of closed shells = 6 4 2 1
number of open shells = 0 0 1 0
open shell occupation = 0 0 7 0
------------------------------------------------------------------------
atomscf:atomd: error in atom scf 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
101: task DFT energy
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
0:atomscf:atomd: error in atom scf:Received an Error in Communication
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[8875,1],0]
Exit code: 255
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