| 12:49:43 PM PDT - Wed, Mar 16th 2016 |
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Hello NWChem community!
I have been trying to run the following copper calculation, however I keep running into the "error creating gga" error message. Here is my input file:
start Cu50_becke_def2tzvpp
title "Cu50_becke_def2tzvpp"
memory 3 gb
geometry noautosym noautoz
Cu 5.197156193 3.156074788 9.258950826
Cu 5.322335723 5.609117577 9.079465901
Cu 5.366095685 7.847525104 8.125386250
Cu 5.159983252 7.817498029 5.676821085
Cu 5.974131103 8.712531401 3.664235245
Cu 6.336525762 7.677001184 1.613020123
Cu 5.962668136 5.385885532 1.239906000
Cu 5.498704489 3.103325037 1.214260457
Cu 4.922482944 1.178335619 2.468560261
Cu 5.569348797 1.294501003 4.797521284
Cu 5.939920218 1.961221688 7.136978365
Cu 7.825017197 1.581217320 5.409824206
Cu 7.065569741 2.138141771 3.123311941
Cu 7.821141593 3.795940686 1.624839121
Cu 8.127915666 6.150212918 1.667414969
Cu 8.220714063 8.049022857 3.049086729
Cu 7.339064190 8.099704173 6.742602445
Cu 7.540062881 6.509232808 8.633344556
Cu 7.169680102 4.104762824 7.999285644
Cu 2.265701928 4.214143688 6.416364001
Cu 1.564157378 3.049411984 4.272538572
Cu 1.382267913 4.555770299 2.370014660
Cu 1.342381895 7.997788896 5.006251698
Cu 1.634683120 6.460635869 7.008463921
Cu 2.009563339 1.684850869 6.111736301
Cu 3.080067427 2.770973173 2.217969826
Cu 2.277267851 6.758538387 2.900342048
Cu 3.094748403 8.371352485 6.784623434
Cu 3.109197117 4.652036459 8.721743931
Cu 3.421067441 2.425021269 7.829174437
Cu 3.694448970 4.984498365 1.611412557
Cu 3.167364389 7.108567159 8.960737445
Cu 3.557120759 8.648927567 4.043281007
Cu 3.171195932 1.217819552 4.055915689
Cu 8.681980907 3.515413733 4.147783711
Cu 8.365608160 5.120030256 5.990475772
Cu 9.071471139 5.844348408 3.799396049
Cu 1.049324103 5.512654360 4.704719344
Cu 5.062253556 5.237661834 5.029318893
Cu 5.045629021 3.361578779 3.452438047
Cu 3.136480005 4.665438999 3.862649608
Cu 3.945339198 2.862595206 5.490207563
Cu 4.941419910 4.073967891 7.188074608
Cu 6.622408682 3.521025211 5.475568656
Cu 6.875698800 4.908870505 3.432905481
Cu 4.768648211 6.662343965 3.102711060
Cu 3.122237869 6.630990629 5.075252682
Cu 3.986453281 6.161420375 7.110365028
Cu 6.367372948 5.988649119 6.805748398
Cu 7.136559010 6.885813807 4.715417995
end
basis
copper library def2-tzvpp
end
dft
direct
iterations 300
xc becke88 perdew86
convergence energy
end
task dft energy
This calculation took a lot of time, so my first inclination was to increase the memory (hence the large amount specified), but to no avail. I noticed my output file contains just over 1100 lines dedicated to interatomic angles, which I thought was odd since a similar calculation with the same number of silicon atoms only contained ~120.
Any thoughts?
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