Hello all,
I'm new to this field. When I try to calculate a large system's energy. I meet this error. It stoped at around 250 iteration. Please give me some suggestions. Thanks a lot.
dft energy failed 0
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current input line :
34: task dft energy
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This type of error is most commonly associated with calculations not reaching convergence
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
The input file is:
echo
memory stack 1000 mb heap 200 mb global 250 mb noverify
start CuHHTP
title "CuHHTP"
charge 0
geometry
symmetry c1
load CuHHTP.xyz
end
basis "ao basis"
* library 3-21g except Cu
Cu library LANL2DZ_ecp
end
ecp
Cu library LANL2DZ_ecp
end
dft
direct
iterations 1000
xc pbe0
convergence lshift 0.18 energy 1d-8
end
task dft energy
the CuHHTP.xyz is:
792
O -3.99700 -9.62100 6.06600
O -14.86000 9.20200 6.06600
O 17.74600 -9.62100 6.06600
O 6.88300 9.20200 6.06600
C -2.02100 -8.46700 6.56900
C -12.88400 10.35600 6.56900
C 19.72200 -8.46700 6.56900
C 8.85900 10.35600 6.56900
C -2.00200 -10.91700 6.31600
C -12.86600 7.90600 6.31600
C 19.74100 -10.91700 6.31600
C 8.87800 7.90600 6.31600
C -0.61200 -10.92000 6.43600
C -11.47500 7.90200 6.43600
C 21.13100 -10.92000 6.43600
C 10.26800 7.90200 6.43600
H -0.13100 -7.49900 6.68800
H -10.99500 11.32400 6.68800
H 21.61200 -7.49900 6.68800
H 10.74900 11.32400 6.68800
O 2.14800 -15.74700 6.11500
O -8.71500 3.07500 6.11500
O 23.89100 -15.74700 6.11500
O 13.02800 3.07500 6.11500
C 0.15500 -14.60300 6.57700
C -10.70800 4.22000 6.57700
C 21.89800 -14.60300 6.57700
C 11.03500 4.22000 6.57700
C 2.26800 -13.36900 6.30000
C -8.59500 5.45300 6.30000
C 24.01100 -13.36900 6.30000
C 13.14800 5.45300 6.30000
C 1.57900 -12.15800 6.36400
C -9.28500 6.66500 6.36400
C 23.32200 -12.15800 6.36400
C 12.45900 6.66500 6.36400
H -1.61900 -13.43500 6.71900
H -12.48300 5.38700 6.71900
H 20.12400 -13.43500 6.71900
H 9.26100 5.38700 6.71900
O -17.36300 -7.36700 6.80700
O -28.22700 11.45600 6.80700
O 4.38000 -7.36700 6.80700
O -6.48300 11.45600 6.80700
C 4.38600 -9.65100 6.28600
C -6.47700 9.17200 6.28600
C 26.12900 -9.65100 6.28600
C 15.26600 9.17200 6.28600
C 2.26000 -8.44500 6.60700
C -8.60300 10.37800 6.60700
C 24.00300 -8.44500 6.60700
C 13.14000 10.37800 6.60700
C 1.55800 -9.64500 6.51000
C -9.30600 9.17800 6.51000
C 23.30100 -9.64500 6.51000
C 12.43800 9.17800 6.51000
H 4.26900 -11.76600 6.11200
H -6.59400 7.05700 6.11200
H 26.01300 -11.76600 6.11200
H 15.14900 7.05700 6.11200
O -5.21900 -5.99900 6.05400
O -16.08200 12.82300 6.05400
O 16.52400 -5.99900 6.05400
O 5.66100 12.82300 6.05400
C -7.21100 -7.12900 6.54700
C -18.07500 11.69400 6.54700
C 14.53200 -7.12900 6.54700
C 3.66900 11.69400 6.54700
C -7.18900 -4.67400 6.30000
C -18.05300 14.14900 6.30000
C 14.55400 -4.67400 6.30000
C 3.69100 14.14900 6.30000
C -8.57800 -4.64400 6.42300
C -19.44100 14.17800 6.42300
C 13.16600 -4.64400 6.42300
C 2.30200 14.17800 6.42300
H -9.11900 -8.06000 6.66600
H -19.98200 10.76300 6.66600
H 12.62500 -8.06000 6.66600
H 1.76100 10.76300 6.66600
O -0.37800 -18.59600 6.05600
O -11.24100 0.22700 6.05600
O 21.36500 -18.59600 6.05600
O 10.50200 0.22700 6.05600
C -9.27700 -0.94800 6.55600
C -20.14100 17.87500 6.55600
C 12.46600 -0.94800 6.55600
C 1.60300 17.87500 6.55600
C -11.41200 -2.14700 6.25600
C -22.27500 16.67600 6.25600
C 10.33100 -2.14700 6.25600
C -0.53200 16.67600 6.25600
C -10.74400 -3.36900 6.33900
C -21.60800 15.45400 6.33900
C 10.99900 -3.36900 6.33900
C 0.13600 15.45400 6.33900
H -7.52400 -2.14900 6.71600
H -18.38700 16.67400 6.71600
H 14.21900 -2.14900 6.71600
H 3.35600 16.67400 6.71600
O -13.63100 -8.10800 6.84500
O -24.49400 10.71500 6.84500
O 8.11200 -8.10800 6.84500
O -2.75100 10.71500 6.84500
C -13.59500 -5.83000 6.29500
C -24.45800 12.99300 6.29500
C 8.14800 -5.83000 6.29500
C -2.71500 12.99300 6.29500
C -11.49200 -7.06500 6.64500
C -22.35500 11.75700 6.64500
C 10.25100 -7.06500 6.64500
C -0.61200 11.75700 6.64500
C -10.76500 -5.88100 6.51700
C -21.62800 12.94100 6.51700
C 10.97800 -5.88100 6.51700
C 0.11500 12.94100 6.51700
H -13.44200 -3.72000 6.09700
H -24.30500 15.10300 6.09700
H 8.30100 -3.72000 6.09700
H -2.56200 15.10300 6.09700
O -7.26100 -9.80700 2.52000
O -18.12400 9.01600 2.52000
O 14.48300 -9.80700 2.52000
O 3.61900 9.01600 2.52000
C -7.28700 -7.52100 2.00600
C -18.15100 11.30200 2.00600
C 14.45600 -7.52100 2.00600
C 3.59300 11.30200 2.00600
C -9.39700 -8.76200 2.31400
C -20.26000 10.06100 2.31400
C 12.34700 -8.76200 2.31400
C 1.48300 10.06100 2.31400
C -10.12000 -7.57500 2.20900
C -20.98300 11.24800 2.20900
C 11.62300 -7.57500 2.20900
C 0.76000 11.24800 2.20900
H -7.44300 -5.40500 1.84400
H -18.30600 13.41800 1.84400
H 14.30000 -5.40500 1.84400
H 3.43700 13.41800 1.84400
O -15.66800 -7.69300 1.73200
O -26.53100 11.13000 1.73200
O 6.07600 -7.69300 1.73200
O -4.78800 11.13000 1.73200
C -13.67700 -8.81600 2.24000
C -24.54000 10.00700 2.24000
C 8.06600 -8.81600 2.24000
C -2.79700 10.00700 2.24000
C -13.69800 -6.36300 1.99500
C -24.56200 12.46000 1.99500
C 8.04500 -6.36300 1.99500
C -2.81900 12.46000 1.99500
C -12.31000 -6.33600 2.12400
C -23.17300 12.48700 2.12400
C 9.43300 -6.33600 2.12400
C -1.43000 12.48700 2.12400
H -11.77200 -9.75000 2.35200
H -22.63500 9.07300 2.35200
H 9.97200 -9.75000 2.35200
H -0.89200 9.07300 2.35200
O -9.63500 -1.46500 1.82700
O -20.49900 17.35800 1.82700
O 12.10800 -1.46500 1.82700
O 1.24500 17.35800 1.82700
C -11.61000 -2.64100 2.28800
C -22.47400 16.18200 2.28800
C 10.13300 -2.64100 2.28800
C -0.73000 16.18200 2.28800
C -9.47600 -3.83900 1.99100
C -20.33900 14.98400 1.99100
C 12.26700 -3.83900 1.99100
C 1.40400 14.98400 1.99100
C -10.14100 -5.06300 2.06300
C -21.00400 13.76000 2.06300
C 11.60200 -5.06300 2.06300
C 0.73900 13.76000 2.06300
H -13.36400 -3.84700 2.42900
H -24.22700 14.97600 2.42900
H 8.38000 -3.84700 2.42900
H -2.48400 14.97600 2.42900
O -3.52800 -9.05500 2.49500
O -14.39100 9.76800 2.49500
O 18.21500 -9.05500 2.49500
O 7.35200 9.76800 2.49500
C -3.53100 -11.34500 1.99500
C -14.39400 7.47800 1.99500
C 18.21200 -11.34500 1.99500
C 7.34900 7.47800 1.99500
C -1.40600 -10.13600 2.31000
C -12.26900 8.68700 2.31000
C 20.33700 -10.13600 2.31000
C 9.47400 8.68700 2.31000
C -0.70100 -11.33600 2.21600
C -11.56400 7.48600 2.21600
C 21.04200 -11.33600 2.21600
C 10.17900 7.48600 2.21600
H -3.41000 -13.46200 1.82500
H -14.27300 5.36100 1.82500
H 18.33400 -13.46200 1.82500
H 7.47000 5.36100 1.82500
O 4.84500 -11.30900 1.73900
O -6.01800 7.51300 1.73900
O 26.58900 -11.30900 1.73900
O 15.72500 7.51300 1.73900
C 2.87800 -10.16300 2.29200
C -7.98500 8.66000 2.29200
C 24.62100 -10.16300 2.29200
C 13.75800 8.66000 2.29200
C 2.85400 -12.60900 2.00500
C -8.00900 6.21400 2.00500
C 24.59800 -12.60900 2.00500
C 13.73400 6.21400 2.00500
C 1.46600 -12.61100 2.14000
C -9.39700 6.21100 2.14000
C 23.20900 -12.61100 2.14000
C 12.34600 6.21100 2.14000
H 0.99200 -9.19500 2.43400
H -9.87200 9.62800 2.43400
H 22.73500 -9.19500 2.43400
H 11.87200 9.62800 2.43400
O -1.27500 -17.43700 1.79600
O -12.13800 1.38600 1.79600
O 20.46800 -17.43700 1.79600
O 9.60500 1.38600 1.79600
C 0.70300 -16.29200 2.31500
C -10.16000 2.53000 2.31500
C 22.44600 -16.29200 2.31500
C 11.58300 2.53000 2.31500
C -1.40700 -15.06100 1.97900
C -12.27000 3.76200 1.97900
C 20.33600 -15.06100 1.97900
C 9.47300 3.76200 1.97900
C -0.72200 -13.85100 2.06100
C -11.58500 4.97200 2.06100
C 21.02200 -13.85100 2.06100
C 10.15800 4.97200 2.06100
H 2.47400 -15.11600 2.49300
H -8.38900 3.70600 2.49300
H 24.21700 -15.11600 2.49300
H 13.35400 3.70600 2.49300
O -6.01500 -7.62000 1.78200
O -16.87800 11.20300 1.78200
O 15.72800 -7.62000 1.78200
O 4.86500 11.20300 1.78200
C -7.99500 -8.76600 2.29000
C -18.85800 10.05700 2.29000
C 13.74800 -8.76600 2.29000
C 2.88500 10.05700 2.29000
C -8.01200 -6.32200 1.98000
C -18.87500 12.50100 1.98000
C 13.73100 -6.32200 1.98000
C 2.86800 12.50100 1.98000
C -9.40400 -6.31200 2.07400
C -20.26800 12.51000 2.07400
C 12.33900 -6.31200 2.07400
C 1.47600 12.51000 2.07400
H -9.88700 -9.72100 2.45900
H -20.75100 9.10200 2.45900
H 11.85600 -9.72100 2.45900
H 0.99300 9.10200 2.45900
O -12.16200 -1.49400 2.53300
O -23.02600 17.32900 2.53300
O 9.58100 -1.49400 2.53300
O -1.28200 17.32900 2.53300
C -10.17600 -2.62700 2.02100
C -21.03900 16.19600 2.02100
C 11.56700 -2.62700 2.02100
C 0.70400 16.19600 2.02100
C -12.28600 -3.86900 2.28100
C -23.14900 14.95300 2.28100
C 9.45700 -3.86900 2.28100
C -1.40600 14.95300 2.28100
C -11.59400 -5.07400 2.15200
C -22.45800 13.74800 2.15200
C 10.14900 -5.07400 2.15200
C -0.71400 13.74800 2.15200
H -8.39600 -3.77700 1.88500
H -19.25900 15.04600 1.88500
H 13.34700 -3.77700 1.88500
H 2.48400 15.04600 1.88500
O -14.39600 -9.87400 2.43900
O -25.25900 8.94900 2.43900
O 7.34700 -9.87400 2.43900
O -3.51600 8.94900 2.43900
C -14.40200 -7.57600 1.98100
C -25.26500 11.24700 1.98100
C 7.34100 -7.57600 1.98100
C -3.52200 11.24700 1.98100
C -12.27600 -8.79100 2.26300
C -23.13900 10.03200 2.26300
C 9.46800 -8.79100 2.26300
C -1.39600 10.03200 2.26300
C -11.57300 -7.58900 2.20800
C -22.43600 11.23400 2.20800
C 10.17100 -7.58900 2.20800
C -0.69300 11.23400 2.20800
H -14.27600 -5.45300 1.85200
H -25.13900 13.37000 1.85200
H 7.46700 -5.45300 1.85200
H -3.39600 13.37000 1.85200
O -4.80000 -11.23000 1.76400
O -15.66300 7.59200 1.76400
O 16.94300 -11.23000 1.76400
O 6.08000 7.59200 1.76400
C -2.80700 -10.10900 2.27700
C -13.67000 8.71400 2.27700
C 18.93600 -10.10900 2.27700
C 8.07300 8.71400 2.27700
C -2.82600 -12.55600 1.96900
C -13.68900 6.26700 1.96900
C 18.91700 -12.55600 1.96900
C 8.05400 6.26700 1.96900
C -1.43600 -12.58700 2.07100
C -12.29900 6.23600 2.07100
C 20.30700 -12.58700 2.07100
C 9.44400 6.23600 2.07100
H -0.89900 -9.18400 2.44900
H -11.76200 9.63900 2.44900
H 20.84400 -9.18400 2.44900
H 9.98100 9.63900 2.44900
O 1.22400 -17.44500 2.59000
O -9.63900 1.37700 2.59000
O 22.96700 -17.44500 2.59000
O 12.10400 1.37700 2.59000
C -0.72600 -16.28600 2.01200
C -11.58900 2.53700 2.01200
C 21.01800 -16.28600 2.01200
C 10.15400 2.53700 2.01200
C 1.40200 -15.07600 2.31200
C -9.46100 3.74700 2.31200
C 23.14500 -15.07600 2.31200
C 12.28200 3.74700 2.31200
C 0.73200 -13.86200 2.16500
C -10.13200 4.96100 2.16500
C 22.47500 -13.86200 2.16500
C 11.61100 4.96100 2.16500
H -2.48600 -15.10600 1.86000
H -13.34900 3.71700 1.86000
H 19.25700 -15.10600 1.86000
H 8.39400 3.71700 1.86000
O 3.61900 -9.12100 2.50500
O -7.24400 9.70200 2.50500
O 25.36200 -9.12100 2.50500
O 14.49900 9.70200 2.50500
C 3.58000 -11.40900 2.00000
C -7.28300 7.41400 2.00000
C 25.32300 -11.40900 2.00000
C 14.46000 7.41400 2.00000
C 1.47800 -10.16100 2.32000
C -9.38500 8.66200 2.32000
C 23.22100 -10.16100 2.32000
C 12.35800 8.66200 2.32000
C 0.75000 -11.34800 2.23500
C -10.11300 7.47500 2.23500
C 22.49300 -11.34800 2.23500
C 11.63000 7.47500 2.23500
H 3.41000 -13.53100 1.84700
H -7.45300 5.29200 1.84700
H 25.15300 -13.53100 1.84700
H 14.29000 5.29200 1.84700
O -2.75700 -7.42200 6.77300
O -13.62000 11.40100 6.77300
O 18.98600 -7.42200 6.77300
O 8.12300 11.40100 6.77300
C -2.72700 -9.71700 6.30800
C -13.59000 9.10600 6.30800
C 19.01600 -9.71700 6.30800
C 8.15300 9.10600 6.30800
C -0.61900 -8.46600 6.59000
C -11.48200 10.35700 6.59000
C 21.12400 -8.46600 6.59000
C 10.26100 10.35700 6.59000
C 0.10500 -9.65600 6.52300
C -10.75800 9.16700 6.52300
C 21.84800 -9.65600 6.52300
C 10.98500 9.16700 6.52300
H -2.56300 -11.83800 6.17400
H -13.42600 6.98500 6.17400
H 19.18000 -11.83800 6.17400
H 8.31700 6.98500 6.17400
O -16.08900 -9.53100 6.05200
O -26.95200 9.29200 6.05200
O 5.65400 -9.53100 6.05200
O -5.20900 9.29200 6.05200
C 3.66100 -8.41700 6.57600
C -7.20200 10.40600 6.57600
C 25.40400 -8.41700 6.57600
C 14.54100 10.40600 6.57600
C 3.68300 -10.86200 6.25900
C -7.18000 7.96000 6.25900
C 25.42700 -10.86200 6.25900
C 14.56300 7.96000 6.25900
C 2.29400 -10.89600 6.36900
C -8.57000 7.92700 6.36900
C 24.03700 -10.89600 6.36900
C 13.17400 7.92700 6.36900
H 1.75500 -7.49300 6.75000
H -9.10800 11.33000 6.75000
H 23.49800 -7.49300 6.75000
H 12.63500 11.33000 6.75000
O -0.38100 -15.76000 6.81500
O -11.24400 3.06300 6.81500
O 21.36300 -15.76000 6.81500
O 10.49900 3.06300 6.81500
C 1.59000 -14.59500 6.31800
C -9.27300 4.22800 6.31800
C 23.33300 -14.59500 6.31800
C 12.47000 4.22800 6.31800
C -0.54300 -13.38800 6.57300
C -11.40600 5.43500 6.57300
C 21.20000 -13.38800 6.57300
C 10.33700 5.43500 6.57300
C 0.12600 -12.16900 6.45200
C -10.73700 6.65400 6.45200
C 21.86900 -12.16900 6.45200
C 11.00600 6.65400 6.45200
H 3.35000 -13.41100 6.20900
H -7.51300 5.41100 6.20900
H 25.09400 -13.41100 6.20900
H 14.23000 5.41100 6.20900
O -6.49000 -8.19100 6.72900
O -17.35300 10.63200 6.72900
O 15.25300 -8.19100 6.72900
O 4.39000 10.63200 6.72900
C -6.48700 -5.88700 6.29400
C -17.35000 12.93500 6.29400
C 15.25700 -5.88700 6.29400
C 4.39300 12.93500 6.29400
C -8.61200 -7.10200 6.57500
C -19.47500 11.72100 6.57500
C 13.13200 -7.10200 6.57500
C 2.26800 11.72100 6.57500
C -9.31500 -5.89700 6.51500
C -20.17800 12.92600 6.51500
C 12.42900 -5.89700 6.51500
C 1.56500 12.92600 6.51500
H -6.61000 -3.76500 6.15100
H -17.47300 15.05800 6.15100
H 15.13300 -3.76500 6.15100
H 4.27000 15.05800 6.15100
O -14.86600 -5.93000 6.06000
O -25.72900 12.89300 6.06000
O 6.87800 -5.93000 6.06000
O -3.98600 12.89300 6.06000
C -12.89200 -7.07000 6.60700
C -23.75500 11.75300 6.60700
C 8.85200 -7.07000 6.60700
C -2.01200 11.75300 6.60700
C -12.87000 -4.63200 6.25300
C -23.73300 14.19100 6.25300
C 8.87300 -4.63200 6.25300
C -1.99000 14.19100 6.25300
C -11.47900 -4.62100 6.35800
C -22.34200 14.20200 6.35800
C 10.26400 -4.62100 6.35800
C -0.59900 14.20200 6.35800
H -11.00200 -8.02100 6.81500
H -21.86500 10.80200 6.81500
H 10.74100 -8.02100 6.81500
H -0.12200 10.80200 6.81500
O 2.13400 -18.62600 6.80700
O -8.72900 0.19700 6.80700
O 23.87800 -18.62600 6.80700
O 13.01400 0.19700 6.80700
C -10.71000 -0.93400 6.27500
C -21.57300 17.88900 6.27500
C 11.03300 -0.93400 6.27500
C 0.17000 17.88900 6.27500
C -8.60000 -2.17600 6.55700
C -19.46300 16.64700 6.55700
C 13.14400 -2.17600 6.55700
C 2.28000 16.64700 6.55700
C -9.29100 -3.38000 6.43500
C -20.15400 15.44200 6.43500
C 12.45200 -3.38000 6.43500
C 1.58900 15.44200 6.43500
H -12.49200 -2.08800 6.14200
H -23.35500 16.73500 6.14200
H 9.25100 -2.08800 6.14200
H -1.61200 16.73500 6.14200
Cu -10.90200 -0.04900 2.20100
Cu -21.76600 18.77300 2.20100
Cu 10.84100 -0.04900 2.20100
Cu -0.02200 18.77300 2.20100
Cu 5.47500 -9.50500 2.09600
Cu -5.38800 9.31800 2.09600
Cu 27.21800 -9.50500 2.09600
Cu 16.35500 9.31800 2.09600
Cu -5.40000 -9.42800 2.14000
Cu -16.26400 9.39400 2.14000
Cu 16.34300 -9.42800 2.14000
Cu 5.48000 9.39400 2.14000
Cu -15.49200 -7.72700 6.44800
Cu -26.35500 11.09600 6.44800
Cu 6.25100 -7.72700 6.44800
Cu -4.61200 11.09600 6.44800
Cu 0.88800 -17.18200 6.45300
Cu -9.97600 1.64100 6.45300
Cu 22.63100 -17.18200 6.45300
Cu 11.76800 1.64100 6.45300
Cu -4.61600 -7.80900 6.39600
Cu -15.47900 11.01400 6.39600
Cu 17.12700 -7.80900 6.39600
Cu 6.26400 11.01400 6.39600
C -18.08200 -8.41700 6.57600
C -28.94600 10.40600 6.57600
O 27.39700 -9.53100 6.05200
O 16.53400 9.29200 6.05200
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O -19.59200 19.02000 6.80700
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O 26.12300 -7.36700 6.80700
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O -0.36100 19.05000 6.05600
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O 18.22700 8.94900 2.43900
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H -19.98800 -7.49300 6.75000
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C -22.44800 23.79500 2.06100
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