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COMB benchmark added

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Axel Kohlmeyer
2012-01-27 22:01:15 -05:00
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# COMB parameters for various elements (Si, Cu, Hf, Ti, O) and mixtures (their oxides and alloys)
# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
#
# Elements currently available: Si, Cu, Hf, Ti
# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O
# Other interactions available: Cu-Ti, Cu-Si, Si-Hf
#
# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007)
# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B)
# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B)
# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation)
#
# Multiple entries can be added to this file, LAMMPS reads the ones it needs
# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters
# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA
# 27 entries for a system containing three elements A, B and C
# These entries are in LAMMPS "metal" units
#
Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0
Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0
U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0
#
Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
#
Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -7 1 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
#
Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7 1 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7 1 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
#
Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 180.0 2.518789 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 109.47 0.007858 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.30 0.15 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
#
Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0
#
Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.32
Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
#
Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32
O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32
Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32
O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32
Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.30 0.075 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
#
Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
#
Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.41 0.15 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7.2 0.8 0.1677645 -0.161007 -7.2 0.8 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
#
Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7.2 0.8 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 0.00 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7.2 0.8 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0

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Charge equilibration on step 0
iteration: 0, enegtot 1.408, enegmax 0.441856, fq deviation: 0.0226842
iteration: 1, enegtot 1.41012, enegmax 0.321618, fq deviation: 0.0105061
iteration: 2, enegtot 1.41104, enegmax 0.258004, fq deviation: 0.00774323
iteration: 3, enegtot 1.41165, enegmax 0.218898, fq deviation: 0.00628081
iteration: 4, enegtot 1.41208, enegmax 0.19629, fq deviation: 0.00522459
iteration: 5, enegtot 1.41242, enegmax 0.177041, fq deviation: 0.00440536
iteration: 6, enegtot 1.41269, enegmax 0.16019, fq deviation: 0.00374755
iteration: 7, enegtot 1.41291, enegmax 0.14521, fq deviation: 0.00320775
iteration: 8, enegtot 1.41309, enegmax 0.131778, fq deviation: 0.00275928
iteration: 9, enegtot 1.41325, enegmax 0.119672, fq deviation: 0.00238319
iteration: 10, enegtot 1.41338, enegmax 0.108726, fq deviation: 0.00206568
iteration: 11, enegtot 1.41349, enegmax 0.0988115, fq deviation: 0.00179635
iteration: 12, enegtot 1.41359, enegmax 0.0898196, fq deviation: 0.00156677
iteration: 13, enegtot 1.41367, enegmax 0.0816582, fq deviation: 0.00137008
iteration: 14, enegtot 1.41374, enegmax 0.0742471, fq deviation: 0.00120049
iteration: 15, enegtot 1.41381, enegmax 0.0675148, fq deviation: 0.00105341
iteration: 16, enegtot 1.41386, enegmax 0.061398, fq deviation: 0.000925409
iteration: 17, enegtot 1.41391, enegmax 0.0558395, fq deviation: 0.000813824
iteration: 18, enegtot 1.41395, enegmax 0.0507878, fq deviation: 0.000716332
iteration: 19, enegtot 1.41398, enegmax 0.0461964, fq deviation: 0.000631111
iteration: 20, enegtot 1.41401, enegmax 0.0420229, fq deviation: 0.000556571
iteration: 21, enegtot 1.41404, enegmax 0.0382293, fq deviation: 0.000491316
iteration: 22, enegtot 1.41407, enegmax 0.0347807, fq deviation: 0.000434184
iteration: 23, enegtot 1.41409, enegmax 0.0316455, fq deviation: 0.000384132
iteration: 24, enegtot 1.4141, enegmax 0.0287952, fq deviation: 0.000340197
iteration: 25, enegtot 1.41412, enegmax 0.0262037, fq deviation: 0.000301563
iteration: 26, enegtot 1.41413, enegmax 0.0238473, fq deviation: 0.000267524
iteration: 27, enegtot 1.41415, enegmax 0.0217046, fq deviation: 0.000237497
iteration: 28, enegtot 1.41416, enegmax 0.019756, fq deviation: 0.000210969
iteration: 29, enegtot 1.41417, enegmax 0.0179839, fq deviation: 0.000187485
iteration: 30, enegtot 1.41417, enegmax 0.0163721, fq deviation: 0.000166684
iteration: 31, enegtot 1.41418, enegmax 0.014906, fq deviation: 0.000148259
iteration: 32, enegtot 1.41419, enegmax 0.0135723, fq deviation: 0.00013194
iteration: 33, enegtot 1.41419, enegmax 0.012359, fq deviation: 0.000117474
iteration: 34, enegtot 1.4142, enegmax 0.011255, fq deviation: 0.000104642
iteration: 35, enegtot 1.4142, enegmax 0.0102506, fq deviation: 9.32525e-05
Charges converged in 36 iterations to 0.0000831391 tolerance
Charge equilibration on step 10
iteration: 0, enegtot 1.41222, enegmax 0.28617, fq deviation: 0.0531427
iteration: 1, enegtot 1.41223, enegmax 0.163407, fq deviation: 0.0324897
iteration: 2, enegtot 1.41224, enegmax 0.125646, fq deviation: 0.0227732
iteration: 3, enegtot 1.41225, enegmax 0.102262, fq deviation: 0.0168955
iteration: 4, enegtot 1.41226, enegmax 0.0846942, fq deviation: 0.0129961
iteration: 5, enegtot 1.41227, enegmax 0.0711309, fq deviation: 0.0102563
iteration: 6, enegtot 1.41228, enegmax 0.060391, fq deviation: 0.00824493
iteration: 7, enegtot 1.41229, enegmax 0.0517056, fq deviation: 0.00672262
iteration: 8, enegtot 1.4123, enegmax 0.0445645, fq deviation: 0.00554279
iteration: 9, enegtot 1.4123, enegmax 0.0386166, fq deviation: 0.00461203
iteration: 10, enegtot 1.41231, enegmax 0.0336111, fq deviation: 0.00386622
iteration: 11, enegtot 1.41232, enegmax 0.0296819, fq deviation: 0.00326097
iteration: 12, enegtot 1.41233, enegmax 0.0266962, fq deviation: 0.00276373
iteration: 13, enegtot 1.41234, enegmax 0.0240487, fq deviation: 0.00235206
iteration: 14, enegtot 1.41234, enegmax 0.0216928, fq deviation: 0.00200895
iteration: 15, enegtot 1.41235, enegmax 0.01959, fq deviation: 0.00172117
iteration: 16, enegtot 1.41235, enegmax 0.0179566, fq deviation: 0.00147848
iteration: 17, enegtot 1.41236, enegmax 0.0165157, fq deviation: 0.00127294
iteration: 18, enegtot 1.41236, enegmax 0.015195, fq deviation: 0.0010981
iteration: 19, enegtot 1.41237, enegmax 0.0139834, fq deviation: 0.000948995
iteration: 20, enegtot 1.41237, enegmax 0.0128709, fq deviation: 0.000821496
iteration: 21, enegtot 1.41238, enegmax 0.0118487, fq deviation: 0.000712198
iteration: 22, enegtot 1.41238, enegmax 0.0109091, fq deviation: 0.000618295
iteration: 23, enegtot 1.41238, enegmax 0.010045, fq deviation: 0.000537463
Charges converged in 24 iterations to 0.0004677660 tolerance
Charge equilibration on step 20
iteration: 0, enegtot 1.41587, enegmax 0.246229, fq deviation: 0.0457792
iteration: 1, enegtot 1.41582, enegmax 0.145775, fq deviation: 0.0280549
iteration: 2, enegtot 1.41579, enegmax 0.118504, fq deviation: 0.0198107
iteration: 3, enegtot 1.41577, enegmax 0.09798, fq deviation: 0.0148311
iteration: 4, enegtot 1.41576, enegmax 0.0823668, fq deviation: 0.0115182
iteration: 5, enegtot 1.41575, enegmax 0.0701497, fq deviation: 0.00917744
iteration: 6, enegtot 1.41575, enegmax 0.0603428, fq deviation: 0.00744544
iteration: 7, enegtot 1.41575, enegmax 0.052305, fq deviation: 0.00612411
iteration: 8, enegtot 1.41575, enegmax 0.0456099, fq deviation: 0.00509174
iteration: 9, enegtot 1.41575, enegmax 0.039963, fq deviation: 0.00426951
iteration: 10, enegtot 1.41575, enegmax 0.035153, fq deviation: 0.00360376
iteration: 11, enegtot 1.41575, enegmax 0.0310232, fq deviation: 0.00305782
iteration: 12, enegtot 1.41575, enegmax 0.0278042, fq deviation: 0.00260575
iteration: 13, enegtot 1.41576, enegmax 0.0256086, fq deviation: 0.00222814
iteration: 14, enegtot 1.41576, enegmax 0.0236005, fq deviation: 0.00191074
iteration: 15, enegtot 1.41576, enegmax 0.0217597, fq deviation: 0.00164248
iteration: 16, enegtot 1.41576, enegmax 0.0200697, fq deviation: 0.00141492
iteration: 17, enegtot 1.41577, enegmax 0.018516, fq deviation: 0.00122119
iteration: 18, enegtot 1.41577, enegmax 0.0170862, fq deviation: 0.00105579
iteration: 19, enegtot 1.41577, enegmax 0.0157693, fq deviation: 0.000914181
iteration: 20, enegtot 1.41577, enegmax 0.0145559, fq deviation: 0.00079267
iteration: 21, enegtot 1.41578, enegmax 0.0134372, fq deviation: 0.000688231
iteration: 22, enegtot 1.41578, enegmax 0.0124054, fq deviation: 0.000598267
iteration: 23, enegtot 1.41578, enegmax 0.0114536, fq deviation: 0.000520659
iteration: 24, enegtot 1.41578, enegmax 0.0105754, fq deviation: 0.000453619
Charges converged in 25 iterations to 0.0003956283 tolerance
Charge equilibration on step 30
iteration: 0, enegtot 1.4261, enegmax 0.204341, fq deviation: 0.0360483
iteration: 1, enegtot 1.426, enegmax 0.124111, fq deviation: 0.0220726
iteration: 2, enegtot 1.42595, enegmax 0.0917312, fq deviation: 0.0157163
iteration: 3, enegtot 1.42591, enegmax 0.0765434, fq deviation: 0.0118896
iteration: 4, enegtot 1.42588, enegmax 0.0659138, fq deviation: 0.00933495
iteration: 5, enegtot 1.42585, enegmax 0.0573642, fq deviation: 0.00751372
iteration: 6, enegtot 1.42583, enegmax 0.050258, fq deviation: 0.00615824
iteration: 7, enegtot 1.42582, enegmax 0.0442788, fq deviation: 0.00511431
iteration: 8, enegtot 1.42581, enegmax 0.0391859, fq deviation: 0.00428835
iteration: 9, enegtot 1.4258, enegmax 0.0348019, fq deviation: 0.00362199
iteration: 10, enegtot 1.42579, enegmax 0.0309956, fq deviation: 0.00307612
iteration: 11, enegtot 1.42578, enegmax 0.0276682, fq deviation: 0.00262297
iteration: 12, enegtot 1.42578, enegmax 0.0252325, fq deviation: 0.00224387
iteration: 13, enegtot 1.42577, enegmax 0.0233126, fq deviation: 0.00192466
iteration: 14, enegtot 1.42577, enegmax 0.0215486, fq deviation: 0.00165445
iteration: 15, enegtot 1.42577, enegmax 0.019925, fq deviation: 0.00142472
iteration: 16, enegtot 1.42576, enegmax 0.0184286, fq deviation: 0.00122887
iteration: 17, enegtot 1.42576, enegmax 0.0170478, fq deviation: 0.0010615
iteration: 18, enegtot 1.42576, enegmax 0.0157728, fq deviation: 0.000918071
iteration: 19, enegtot 1.42576, enegmax 0.0145947, fq deviation: 0.000794926
iteration: 20, enegtot 1.42576, enegmax 0.0135057, fq deviation: 0.000689053
iteration: 21, enegtot 1.42576, enegmax 0.0124987, fq deviation: 0.000597907
iteration: 22, enegtot 1.42576, enegmax 0.0115673, fq deviation: 0.000519355
iteration: 23, enegtot 1.42576, enegmax 0.0107057, fq deviation: 0.000451552
Charges converged in 24 iterations to 0.0003929472 tolerance
Charge equilibration on step 40
iteration: 0, enegtot 1.44396, enegmax 0.148331, fq deviation: 0.0257508
iteration: 1, enegtot 1.44385, enegmax 0.092927, fq deviation: 0.0158789
iteration: 2, enegtot 1.44378, enegmax 0.0717753, fq deviation: 0.0115201
iteration: 3, enegtot 1.44372, enegmax 0.0612039, fq deviation: 0.00891786
iteration: 4, enegtot 1.44367, enegmax 0.05374, fq deviation: 0.00717534
iteration: 5, enegtot 1.44363, enegmax 0.0473901, fq deviation: 0.00591572
iteration: 6, enegtot 1.4436, enegmax 0.0419772, fq deviation: 0.0049546
iteration: 7, enegtot 1.44357, enegmax 0.0373247, fq deviation: 0.0041911
iteration: 8, enegtot 1.44354, enegmax 0.0332906, fq deviation: 0.0035681
iteration: 9, enegtot 1.44352, enegmax 0.0297658, fq deviation: 0.00305137
iteration: 10, enegtot 1.4435, enegmax 0.026667, fq deviation: 0.00261802
iteration: 11, enegtot 1.44348, enegmax 0.0239294, fq deviation: 0.00225161
iteration: 12, enegtot 1.44347, enegmax 0.0215015, fq deviation: 0.00194018
iteration: 13, enegtot 1.44346, enegmax 0.0196705, fq deviation: 0.00167451
iteration: 14, enegtot 1.44344, enegmax 0.0182095, fq deviation: 0.00144725
iteration: 15, enegtot 1.44344, enegmax 0.0168624, fq deviation: 0.00125236
iteration: 16, enegtot 1.44343, enegmax 0.0156186, fq deviation: 0.00108495
iteration: 17, enegtot 1.44342, enegmax 0.0144691, fq deviation: 0.000940854
iteration: 18, enegtot 1.44341, enegmax 0.0134061, fq deviation: 0.000816664
iteration: 19, enegtot 1.44341, enegmax 0.0124225, fq deviation: 0.000709507
iteration: 20, enegtot 1.4434, enegmax 0.0115121, fq deviation: 0.000616985
iteration: 21, enegtot 1.4434, enegmax 0.0106691, fq deviation: 0.000537002
Charges converged in 22 iterations to 0.0004677794 tolerance
Charge equilibration on step 50
iteration: 0, enegtot 1.46991, enegmax 0.108891, fq deviation: 0.0188092
iteration: 1, enegtot 1.46979, enegmax 0.0746733, fq deviation: 0.0125576
iteration: 2, enegtot 1.46971, enegmax 0.0634705, fq deviation: 0.0097697
iteration: 3, enegtot 1.46963, enegmax 0.0543445, fq deviation: 0.00799702
iteration: 4, enegtot 1.46957, enegmax 0.046765, fq deviation: 0.0066895
iteration: 5, enegtot 1.46951, enegmax 0.040406, fq deviation: 0.00566089
iteration: 6, enegtot 1.46946, enegmax 0.0350328, fq deviation: 0.0048278
iteration: 7, enegtot 1.46942, enegmax 0.0304667, fq deviation: 0.00414008
iteration: 8, enegtot 1.46938, enegmax 0.0265674, fq deviation: 0.00356475
iteration: 9, enegtot 1.46934, enegmax 0.0232227, fq deviation: 0.00307913
iteration: 10, enegtot 1.46931, enegmax 0.0206081, fq deviation: 0.00266658
iteration: 11, enegtot 1.46928, enegmax 0.0185935, fq deviation: 0.00231439
iteration: 12, enegtot 1.46926, enegmax 0.016786, fq deviation: 0.00201264
iteration: 13, enegtot 1.46924, enegmax 0.0155003, fq deviation: 0.00175323
iteration: 14, enegtot 1.46922, enegmax 0.0143587, fq deviation: 0.00152964
iteration: 15, enegtot 1.4692, enegmax 0.0133047, fq deviation: 0.00133648
iteration: 16, enegtot 1.46918, enegmax 0.0123307, fq deviation: 0.00116931
iteration: 17, enegtot 1.46917, enegmax 0.0114299, fq deviation: 0.00102435
iteration: 18, enegtot 1.46916, enegmax 0.0105963, fq deviation: 0.000898463
Charges converged in 19 iterations to 0.0007889955 tolerance
Charge equilibration on step 60
iteration: 0, enegtot 1.50357, enegmax 0.106212, fq deviation: 0.0208698
iteration: 1, enegtot 1.50346, enegmax 0.077998, fq deviation: 0.0147951
iteration: 2, enegtot 1.50337, enegmax 0.0670422, fq deviation: 0.0115424
iteration: 3, enegtot 1.50328, enegmax 0.0573725, fq deviation: 0.00938987
iteration: 4, enegtot 1.50321, enegmax 0.0491129, fq deviation: 0.00783102
iteration: 5, enegtot 1.50313, enegmax 0.0421411, fq deviation: 0.0066339
iteration: 6, enegtot 1.50307, enegmax 0.0362734, fq deviation: 0.00567905
iteration: 7, enegtot 1.50301, enegmax 0.0313289, fq deviation: 0.0048971
iteration: 8, enegtot 1.50295, enegmax 0.0271486, fq deviation: 0.00424532
iteration: 9, enegtot 1.5029, enegmax 0.0235997, fq deviation: 0.00369582
iteration: 10, enegtot 1.50286, enegmax 0.0205732, fq deviation: 0.00322848
iteration: 11, enegtot 1.50282, enegmax 0.0179807, fq deviation: 0.00282802
iteration: 12, enegtot 1.50279, enegmax 0.0157506, fq deviation: 0.00248337
iteration: 13, enegtot 1.50276, enegmax 0.0138248, fq deviation: 0.00218547
iteration: 14, enegtot 1.50273, enegmax 0.0121559, fq deviation: 0.00192697
iteration: 15, enegtot 1.5027, enegmax 0.010705, fq deviation: 0.00170184
iteration: 16, enegtot 1.50268, enegmax 0.00944014, fq deviation: 0.00150516
iteration: 17, enegtot 1.50266, enegmax 0.00833472, fq deviation: 0.00133293
iteration: 18, enegtot 1.50264, enegmax 0.00743792, fq deviation: 0.0011818
iteration: 19, enegtot 1.50263, enegmax 0.00683527, fq deviation: 0.00104894
Charges converged in 20 iterations to 0.0009319344 tolerance
Charge equilibration on step 70
iteration: 0, enegtot 1.54367, enegmax 0.14879, fq deviation: 0.0285686
iteration: 1, enegtot 1.54357, enegmax 0.102723, fq deviation: 0.0196153
iteration: 2, enegtot 1.54348, enegmax 0.0772203, fq deviation: 0.0147869
iteration: 3, enegtot 1.54339, enegmax 0.0592551, fq deviation: 0.0116847
iteration: 4, enegtot 1.5433, enegmax 0.0493565, fq deviation: 0.00953762
iteration: 5, enegtot 1.54322, enegmax 0.0428692, fq deviation: 0.00796636
iteration: 6, enegtot 1.54314, enegmax 0.0376335, fq deviation: 0.00676617
iteration: 7, enegtot 1.54307, enegmax 0.0330564, fq deviation: 0.00581474
iteration: 8, enegtot 1.543, enegmax 0.0290645, fq deviation: 0.00504048
iteration: 9, enegtot 1.54295, enegmax 0.0255846, fq deviation: 0.00439729
iteration: 10, enegtot 1.54289, enegmax 0.0225491, fq deviation: 0.00385473
iteration: 11, enegtot 1.54285, enegmax 0.0198982, fq deviation: 0.00339161
iteration: 12, enegtot 1.5428, enegmax 0.0175796, fq deviation: 0.0029933
iteration: 13, enegtot 1.54277, enegmax 0.0155483, fq deviation: 0.00264836
iteration: 14, enegtot 1.54273, enegmax 0.0137659, fq deviation: 0.00234802
iteration: 15, enegtot 1.5427, enegmax 0.0121992, fq deviation: 0.00208519
iteration: 16, enegtot 1.54267, enegmax 0.0108202, fq deviation: 0.00185433
iteration: 17, enegtot 1.54265, enegmax 0.00960885, fq deviation: 0.00165095
iteration: 18, enegtot 1.54263, enegmax 0.00861149, fq deviation: 0.00147138
iteration: 19, enegtot 1.54261, enegmax 0.00771752, fq deviation: 0.0013125
iteration: 20, enegtot 1.54259, enegmax 0.00691629, fq deviation: 0.00117168
iteration: 21, enegtot 1.54257, enegmax 0.0061982, fq deviation: 0.00104663
Charges converged in 22 iterations to 0.0009354084 tolerance
Charge equilibration on step 80
iteration: 0, enegtot 1.58839, enegmax 0.191933, fq deviation: 0.0367463
iteration: 1, enegtot 1.5883, enegmax 0.130893, fq deviation: 0.0244662
iteration: 2, enegtot 1.5882, enegmax 0.0965541, fq deviation: 0.0180024
iteration: 3, enegtot 1.5881, enegmax 0.0726665, fq deviation: 0.0139302
iteration: 4, enegtot 1.58801, enegmax 0.058413, fq deviation: 0.0111745
iteration: 5, enegtot 1.58792, enegmax 0.0504077, fq deviation: 0.00920161
iteration: 6, enegtot 1.58783, enegmax 0.0439034, fq deviation: 0.00772858
iteration: 7, enegtot 1.58776, enegmax 0.0382668, fq deviation: 0.00658943
iteration: 8, enegtot 1.58769, enegmax 0.0333935, fq deviation: 0.00567997
iteration: 9, enegtot 1.58762, enegmax 0.0291815, fq deviation: 0.00493806
iteration: 10, enegtot 1.58757, enegmax 0.0255378, fq deviation: 0.00432093
iteration: 11, enegtot 1.58751, enegmax 0.0223809, fq deviation: 0.00379963
iteration: 12, enegtot 1.58747, enegmax 0.0196888, fq deviation: 0.00335412
iteration: 13, enegtot 1.58743, enegmax 0.0175879, fq deviation: 0.0029696
iteration: 14, enegtot 1.58739, enegmax 0.0157358, fq deviation: 0.00263557
iteration: 15, enegtot 1.58735, enegmax 0.0140981, fq deviation: 0.00234352
iteration: 16, enegtot 1.58732, enegmax 0.0126459, fq deviation: 0.00208705
iteration: 17, enegtot 1.5873, enegmax 0.0113552, fq deviation: 0.00186098
iteration: 18, enegtot 1.58727, enegmax 0.0102053, fq deviation: 0.00166106
iteration: 19, enegtot 1.58725, enegmax 0.00917893, fq deviation: 0.00148384
iteration: 20, enegtot 1.58723, enegmax 0.00826135, fq deviation: 0.00132642
iteration: 21, enegtot 1.58721, enegmax 0.00743979, fq deviation: 0.0011863
iteration: 22, enegtot 1.5872, enegmax 0.00670328, fq deviation: 0.0010615
Charges converged in 23 iterations to 0.0009501716 tolerance
Charge equilibration on step 90
iteration: 0, enegtot 1.63562, enegmax 0.222157, fq deviation: 0.0433316
iteration: 1, enegtot 1.63552, enegmax 0.141394, fq deviation: 0.0281747
iteration: 2, enegtot 1.63541, enegmax 0.102446, fq deviation: 0.0204226
iteration: 3, enegtot 1.6353, enegmax 0.0784377, fq deviation: 0.0156027
iteration: 4, enegtot 1.6352, enegmax 0.0665052, fq deviation: 0.0123673
iteration: 5, enegtot 1.6351, enegmax 0.0583987, fq deviation: 0.0100793
iteration: 6, enegtot 1.63501, enegmax 0.051244, fq deviation: 0.00838973
iteration: 7, enegtot 1.63493, enegmax 0.0450059, fq deviation: 0.00709907
iteration: 8, enegtot 1.63486, enegmax 0.0395953, fq deviation: 0.00608135
iteration: 9, enegtot 1.63479, enegmax 0.0349078, fq deviation: 0.00525885
iteration: 10, enegtot 1.63473, enegmax 0.0308421, fq deviation: 0.00458266
iteration: 11, enegtot 1.63468, enegmax 0.027307, fq deviation: 0.00401719
iteration: 12, enegtot 1.63463, enegmax 0.0242243, fq deviation: 0.00353713
iteration: 13, enegtot 1.63459, enegmax 0.0215276, fq deviation: 0.00312521
iteration: 14, enegtot 1.63455, enegmax 0.0191612, fq deviation: 0.00276891
iteration: 15, enegtot 1.63451, enegmax 0.0170787, fq deviation: 0.00245889
iteration: 16, enegtot 1.63448, enegmax 0.0154383, fq deviation: 0.0021875
iteration: 17, enegtot 1.63445, enegmax 0.0139987, fq deviation: 0.00194909
iteration: 18, enegtot 1.63443, enegmax 0.0127016, fq deviation: 0.00173877
iteration: 19, enegtot 1.63441, enegmax 0.0115316, fq deviation: 0.00155264
iteration: 20, enegtot 1.63439, enegmax 0.0104749, fq deviation: 0.00138753
iteration: 21, enegtot 1.63437, enegmax 0.0095196, fq deviation: 0.00124079
iteration: 22, enegtot 1.63435, enegmax 0.00865527, fq deviation: 0.00111013
Charges converged in 23 iterations to 0.0009936596 tolerance
Charge equilibration on step 100
iteration: 0, enegtot 1.68324, enegmax 0.238615, fq deviation: 0.047334
iteration: 1, enegtot 1.68312, enegmax 0.146701, fq deviation: 0.0301916
iteration: 2, enegtot 1.68299, enegmax 0.108004, fq deviation: 0.0216587
iteration: 3, enegtot 1.68287, enegmax 0.0827517, fq deviation: 0.0164081
iteration: 4, enegtot 1.68276, enegmax 0.072101, fq deviation: 0.0129119
iteration: 5, enegtot 1.68266, enegmax 0.0626812, fq deviation: 0.0104521
iteration: 6, enegtot 1.68257, enegmax 0.0544898, fq deviation: 0.00864617
iteration: 7, enegtot 1.68248, enegmax 0.0474311, fq deviation: 0.00727289
iteration: 8, enegtot 1.68241, enegmax 0.0418189, fq deviation: 0.00619665
iteration: 9, enegtot 1.68234, enegmax 0.0376673, fq deviation: 0.00533328
iteration: 10, enegtot 1.68228, enegmax 0.0340084, fq deviation: 0.00462598
iteration: 11, enegtot 1.68223, enegmax 0.0307644, fq deviation: 0.00403709
iteration: 12, enegtot 1.68218, enegmax 0.0278747, fq deviation: 0.00354072
iteration: 13, enegtot 1.68213, enegmax 0.0252906, fq deviation: 0.00311759
iteration: 14, enegtot 1.6821, enegmax 0.0229726, fq deviation: 0.00275373
iteration: 15, enegtot 1.68206, enegmax 0.0208878, fq deviation: 0.00243895
iteration: 16, enegtot 1.68203, enegmax 0.0190087, fq deviation: 0.00216466
iteration: 17, enegtot 1.682, enegmax 0.0173118, fq deviation: 0.0019247
iteration: 18, enegtot 1.68198, enegmax 0.0157771, fq deviation: 0.0017139
iteration: 19, enegtot 1.68196, enegmax 0.0143871, fq deviation: 0.00152809
iteration: 20, enegtot 1.68194, enegmax 0.0131266, fq deviation: 0.00136387
iteration: 21, enegtot 1.68192, enegmax 0.0119824, fq deviation: 0.00121829
iteration: 22, enegtot 1.6819, enegmax 0.0109428, fq deviation: 0.00108908
Charges converged in 23 iterations to 0.0009741279 tolerance

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Charge equilibration on step 0
iteration: 0, enegtot 1.408, enegmax 0.441856, fq deviation: 0.0226842
iteration: 1, enegtot 1.40996, enegmax 0.321776, fq deviation: 0.0106135
iteration: 2, enegtot 1.41084, enegmax 0.258091, fq deviation: 0.00779453
iteration: 3, enegtot 1.41142, enegmax 0.218979, fq deviation: 0.00632476
iteration: 4, enegtot 1.41184, enegmax 0.196359, fq deviation: 0.00526479
iteration: 5, enegtot 1.41216, enegmax 0.177102, fq deviation: 0.00444324
iteration: 6, enegtot 1.41242, enegmax 0.160244, fq deviation: 0.00378345
iteration: 7, enegtot 1.41263, enegmax 0.145259, fq deviation: 0.00324212
iteration: 8, enegtot 1.41281, enegmax 0.131822, fq deviation: 0.00279203
iteration: 9, enegtot 1.41295, enegmax 0.119711, fq deviation: 0.00241421
iteration: 10, enegtot 1.41308, enegmax 0.108762, fq deviation: 0.00209492
iteration: 11, enegtot 1.41319, enegmax 0.0988437, fq deviation: 0.00182388
iteration: 12, enegtot 1.41328, enegmax 0.0898486, fq deviation: 0.00159251
iteration: 13, enegtot 1.41336, enegmax 0.0816843, fq deviation: 0.00139404
iteration: 14, enegtot 1.41343, enegmax 0.0742705, fq deviation: 0.00122266
iteration: 15, enegtot 1.41349, enegmax 0.0675358, fq deviation: 0.00107391
iteration: 16, enegtot 1.41355, enegmax 0.0614168, fq deviation: 0.000944413
iteration: 17, enegtot 1.41359, enegmax 0.0558563, fq deviation: 0.000831457
iteration: 18, enegtot 1.41363, enegmax 0.0508028, fq deviation: 0.000732752
iteration: 19, enegtot 1.41367, enegmax 0.0462098, fq deviation: 0.000646395
iteration: 20, enegtot 1.4137, enegmax 0.0420349, fq deviation: 0.000570789
iteration: 21, enegtot 1.41372, enegmax 0.0382399, fq deviation: 0.000504515
iteration: 22, enegtot 1.41375, enegmax 0.0347901, fq deviation: 0.000446451
iteration: 23, enegtot 1.41377, enegmax 0.0316539, fq deviation: 0.000395533
iteration: 24, enegtot 1.41379, enegmax 0.0288026, fq deviation: 0.000350783
iteration: 25, enegtot 1.4138, enegmax 0.0262102, fq deviation: 0.000311388
iteration: 26, enegtot 1.41381, enegmax 0.023853, fq deviation: 0.000276637
iteration: 27, enegtot 1.41383, enegmax 0.0217096, fq deviation: 0.000245938
iteration: 28, enegtot 1.41384, enegmax 0.0197604, fq deviation: 0.000218783
iteration: 29, enegtot 1.41385, enegmax 0.0179878, fq deviation: 0.000194718
iteration: 30, enegtot 1.41385, enegmax 0.0163755, fq deviation: 0.000173373
iteration: 31, enegtot 1.41386, enegmax 0.0149089, fq deviation: 0.000154442
iteration: 32, enegtot 1.41387, enegmax 0.0135749, fq deviation: 0.000137651
iteration: 33, enegtot 1.41387, enegmax 0.0123612, fq deviation: 0.000122747
iteration: 34, enegtot 1.41388, enegmax 0.011257, fq deviation: 0.000109507
iteration: 35, enegtot 1.41388, enegmax 0.0102522, fq deviation: 9.77384e-05
Charges converged in 36 iterations to 0.0000872737 tolerance
Charge equilibration on step 10
iteration: 0, enegtot 1.41191, enegmax 0.28617, fq deviation: 0.0531427
iteration: 1, enegtot 1.41188, enegmax 0.182511, fq deviation: 0.0326721
iteration: 2, enegtot 1.41187, enegmax 0.137107, fq deviation: 0.0229567
iteration: 3, enegtot 1.41186, enegmax 0.108884, fq deviation: 0.0170711
iteration: 4, enegtot 1.41185, enegmax 0.0889612, fq deviation: 0.0131595
iteration: 5, enegtot 1.41185, enegmax 0.0741458, fq deviation: 0.0104037
iteration: 6, enegtot 1.41186, enegmax 0.0627068, fq deviation: 0.00837873
iteration: 7, enegtot 1.41186, enegmax 0.0536176, fq deviation: 0.00684546
iteration: 8, enegtot 1.41187, enegmax 0.0462331, fq deviation: 0.00565704
iteration: 9, enegtot 1.41187, enegmax 0.0401284, fq deviation: 0.00471879
iteration: 10, enegtot 1.41188, enegmax 0.0350127, fq deviation: 0.00396548
iteration: 11, enegtot 1.41189, enegmax 0.0306793, fq deviation: 0.00335295
iteration: 12, enegtot 1.41189, enegmax 0.0269766, fq deviation: 0.00284891
iteration: 13, enegtot 1.4119, enegmax 0.0240589, fq deviation: 0.00243079
iteration: 14, enegtot 1.4119, enegmax 0.0217021, fq deviation: 0.00208164
iteration: 15, enegtot 1.41191, enegmax 0.0195985, fq deviation: 0.00178817
iteration: 16, enegtot 1.41191, enegmax 0.0179448, fq deviation: 0.00154011
iteration: 17, enegtot 1.41191, enegmax 0.0165046, fq deviation: 0.00132951
iteration: 18, enegtot 1.41192, enegmax 0.0151847, fq deviation: 0.00114994
iteration: 19, enegtot 1.41192, enegmax 0.0139737, fq deviation: 0.000996468
iteration: 20, enegtot 1.41192, enegmax 0.0128618, fq deviation: 0.000864901
iteration: 21, enegtot 1.41193, enegmax 0.0118402, fq deviation: 0.000751811
iteration: 22, enegtot 1.41193, enegmax 0.0109011, fq deviation: 0.000654421
iteration: 23, enegtot 1.41193, enegmax 0.0100375, fq deviation: 0.00057038
Charges converged in 24 iterations to 0.0004977137 tolerance
Charge equilibration on step 20
iteration: 0, enegtot 1.41542, enegmax 0.246232, fq deviation: 0.0457868
iteration: 1, enegtot 1.41534, enegmax 0.165704, fq deviation: 0.0282212
iteration: 2, enegtot 1.41529, enegmax 0.120138, fq deviation: 0.0199784
iteration: 3, enegtot 1.41526, enegmax 0.0979546, fq deviation: 0.0149906
iteration: 4, enegtot 1.41524, enegmax 0.0823453, fq deviation: 0.0116649
iteration: 5, enegtot 1.41522, enegmax 0.0701311, fq deviation: 0.00931093
iteration: 6, enegtot 1.41522, enegmax 0.0603264, fq deviation: 0.00756852
iteration: 7, enegtot 1.41521, enegmax 0.0522902, fq deviation: 0.00623975
iteration: 8, enegtot 1.41521, enegmax 0.0455963, fq deviation: 0.00520041
iteration: 9, enegtot 1.41521, enegmax 0.0399505, fq deviation: 0.00437115
iteration: 10, enegtot 1.4152, enegmax 0.0351414, fq deviation: 0.00369843
iteration: 11, enegtot 1.41521, enegmax 0.0310124, fq deviation: 0.00314601
iteration: 12, enegtot 1.41521, enegmax 0.0277884, fq deviation: 0.00268779
iteration: 13, enegtot 1.41521, enegmax 0.0255938, fq deviation: 0.00230424
iteration: 14, enegtot 1.41521, enegmax 0.0235864, fq deviation: 0.00198118
iteration: 15, enegtot 1.41521, enegmax 0.0217464, fq deviation: 0.00170746
iteration: 16, enegtot 1.41521, enegmax 0.0200571, fq deviation: 0.00147477
iteration: 17, enegtot 1.41521, enegmax 0.0185041, fq deviation: 0.00127627
iteration: 18, enegtot 1.41521, enegmax 0.0170749, fq deviation: 0.00110634
iteration: 19, enegtot 1.41521, enegmax 0.0157588, fq deviation: 0.000960494
iteration: 20, enegtot 1.41521, enegmax 0.0145459, fq deviation: 0.00083505
iteration: 21, enegtot 1.41522, enegmax 0.0134278, fq deviation: 0.000726962
iteration: 22, enegtot 1.41522, enegmax 0.0123965, fq deviation: 0.000633634
iteration: 23, enegtot 1.41522, enegmax 0.0114452, fq deviation: 0.000552923
iteration: 24, enegtot 1.41522, enegmax 0.0105675, fq deviation: 0.000483028
Charges converged in 25 iterations to 0.0004224127 tolerance
Charge equilibration on step 30
iteration: 0, enegtot 1.42553, enegmax 0.205524, fq deviation: 0.036043
iteration: 1, enegtot 1.42543, enegmax 0.141315, fq deviation: 0.0221964
iteration: 2, enegtot 1.42536, enegmax 0.10448, fq deviation: 0.0158433
iteration: 3, enegtot 1.42531, enegmax 0.081187, fq deviation: 0.0120097
iteration: 4, enegtot 1.42527, enegmax 0.0659543, fq deviation: 0.00944552
iteration: 5, enegtot 1.42525, enegmax 0.0574909, fq deviation: 0.00761625
iteration: 6, enegtot 1.42523, enegmax 0.0504188, fq deviation: 0.00625468
iteration: 7, enegtot 1.42521, enegmax 0.0444427, fq deviation: 0.00520642
iteration: 8, enegtot 1.4252, enegmax 0.0393369, fq deviation: 0.00437562
iteration: 9, enegtot 1.42519, enegmax 0.0349331, fq deviation: 0.00370417
iteration: 10, enegtot 1.42518, enegmax 0.0311054, fq deviation: 0.00315337
iteration: 11, enegtot 1.42517, enegmax 0.0277579, fq deviation: 0.00269542
iteration: 12, enegtot 1.42516, enegmax 0.0252226, fq deviation: 0.00231154
iteration: 13, enegtot 1.42516, enegmax 0.0233031, fq deviation: 0.00198774
iteration: 14, enegtot 1.42516, enegmax 0.0215396, fq deviation: 0.00171312
iteration: 15, enegtot 1.42515, enegmax 0.0199164, fq deviation: 0.00147918
iteration: 16, enegtot 1.42515, enegmax 0.0184204, fq deviation: 0.0012793
iteration: 17, enegtot 1.42515, enegmax 0.01704, fq deviation: 0.00110805
iteration: 18, enegtot 1.42514, enegmax 0.0157653, fq deviation: 0.00096097
iteration: 19, enegtot 1.42514, enegmax 0.0145876, fq deviation: 0.000834387
iteration: 20, enegtot 1.42514, enegmax 0.0134989, fq deviation: 0.000725301
iteration: 21, enegtot 1.42514, enegmax 0.0124922, fq deviation: 0.00063116
iteration: 22, enegtot 1.42514, enegmax 0.0115612, fq deviation: 0.000549801
iteration: 23, enegtot 1.42514, enegmax 0.0106999, fq deviation: 0.000479394
Charges converged in 24 iterations to 0.0004183880 tolerance
Charge equilibration on step 40
iteration: 0, enegtot 1.44334, enegmax 0.151745, fq deviation: 0.0257312
iteration: 1, enegtot 1.44323, enegmax 0.106909, fq deviation: 0.0159547
iteration: 2, enegtot 1.44316, enegmax 0.0809561, fq deviation: 0.0115976
iteration: 3, enegtot 1.4431, enegmax 0.0642804, fq deviation: 0.00899353
iteration: 4, enegtot 1.44305, enegmax 0.0537857, fq deviation: 0.00724987
iteration: 5, enegtot 1.44301, enegmax 0.0474868, fq deviation: 0.00598921
iteration: 6, enegtot 1.44298, enegmax 0.0420899, fq deviation: 0.00502602
iteration: 7, enegtot 1.44296, enegmax 0.0374333, fq deviation: 0.00426022
iteration: 8, enegtot 1.44293, enegmax 0.0333851, fq deviation: 0.00363437
iteration: 9, enegtot 1.44291, enegmax 0.0298427, fq deviation: 0.00311448
iteration: 10, enegtot 1.44289, enegmax 0.026726, fq deviation: 0.00267772
iteration: 11, enegtot 1.44288, enegmax 0.0239721, fq deviation: 0.00230786
iteration: 12, enegtot 1.44287, enegmax 0.0215302, fq deviation: 0.00199296
iteration: 13, enegtot 1.44285, enegmax 0.0196711, fq deviation: 0.00172392
iteration: 14, enegtot 1.44284, enegmax 0.01821, fq deviation: 0.00149333
iteration: 15, enegtot 1.44284, enegmax 0.0168628, fq deviation: 0.00129522
iteration: 16, enegtot 1.44283, enegmax 0.0156188, fq deviation: 0.00112467
iteration: 17, enegtot 1.44282, enegmax 0.0144693, fq deviation: 0.000977561
iteration: 18, enegtot 1.44281, enegmax 0.0134062, fq deviation: 0.000850508
iteration: 19, enegtot 1.44281, enegmax 0.0124225, fq deviation: 0.000740668
iteration: 20, enegtot 1.4428, enegmax 0.011512, fq deviation: 0.000645614
iteration: 21, enegtot 1.4428, enegmax 0.0106689, fq deviation: 0.000563279
Charges converged in 22 iterations to 0.0004918674 tolerance
Charge equilibration on step 50
iteration: 0, enegtot 1.46931, enegmax 0.108896, fq deviation: 0.0187993
iteration: 1, enegtot 1.46921, enegmax 0.0744476, fq deviation: 0.0126083
iteration: 2, enegtot 1.46914, enegmax 0.063464, fq deviation: 0.00982327
iteration: 3, enegtot 1.46908, enegmax 0.0544108, fq deviation: 0.00805091
iteration: 4, enegtot 1.46902, enegmax 0.0468554, fq deviation: 0.00674362
iteration: 5, enegtot 1.46898, enegmax 0.0405011, fq deviation: 0.0057152
iteration: 6, enegtot 1.46893, enegmax 0.0351258, fq deviation: 0.00488125
iteration: 7, enegtot 1.46889, enegmax 0.0305554, fq deviation: 0.00419204
iteration: 8, enegtot 1.46886, enegmax 0.0266511, fq deviation: 0.00361483
iteration: 9, enegtot 1.46883, enegmax 0.0233013, fq deviation: 0.00312698
iteration: 10, enegtot 1.4688, enegmax 0.0209295, fq deviation: 0.00271211
iteration: 11, enegtot 1.46878, enegmax 0.0189802, fq deviation: 0.00235745
iteration: 12, enegtot 1.46876, enegmax 0.0172214, fq deviation: 0.00205302
iteration: 13, enegtot 1.46874, enegmax 0.015632, fq deviation: 0.00179098
iteration: 14, enegtot 1.46872, enegmax 0.0143721, fq deviation: 0.00156475
iteration: 15, enegtot 1.46871, enegmax 0.0133173, fq deviation: 0.00136903
iteration: 16, enegtot 1.46869, enegmax 0.0123425, fq deviation: 0.00119939
iteration: 17, enegtot 1.46868, enegmax 0.011441, fq deviation: 0.00105207
iteration: 18, enegtot 1.46867, enegmax 0.0106067, fq deviation: 0.000923931
Charges converged in 19 iterations to 0.0008123615 tolerance
Charge equilibration on step 60
iteration: 0, enegtot 1.50308, enegmax 0.106383, fq deviation: 0.0209012
iteration: 1, enegtot 1.503, enegmax 0.0800895, fq deviation: 0.0148577
iteration: 2, enegtot 1.50294, enegmax 0.0681477, fq deviation: 0.0116054
iteration: 3, enegtot 1.50288, enegmax 0.0583788, fq deviation: 0.00945221
iteration: 4, enegtot 1.50282, enegmax 0.0503713, fq deviation: 0.00789185
iteration: 5, enegtot 1.50276, enegmax 0.043753, fq deviation: 0.00669216
iteration: 6, enegtot 1.50271, enegmax 0.0382268, fq deviation: 0.00573372
iteration: 7, enegtot 1.50266, enegmax 0.0335671, fq deviation: 0.00494816
iteration: 8, enegtot 1.50261, enegmax 0.0296024, fq deviation: 0.00429281
iteration: 9, enegtot 1.50257, enegmax 0.0262018, fq deviation: 0.0037399
iteration: 10, enegtot 1.50254, enegmax 0.0232643, fq deviation: 0.0032693
iteration: 11, enegtot 1.5025, enegmax 0.0207112, fq deviation: 0.00286583
iteration: 12, enegtot 1.50248, enegmax 0.0184802, fq deviation: 0.00251828
iteration: 13, enegtot 1.50245, enegmax 0.0165218, fq deviation: 0.0022176
iteration: 14, enegtot 1.50243, enegmax 0.0147958, fq deviation: 0.00195648
iteration: 15, enegtot 1.50241, enegmax 0.0132693, fq deviation: 0.00172891
iteration: 16, enegtot 1.50239, enegmax 0.0119154, fq deviation: 0.00152991
iteration: 17, enegtot 1.50237, enegmax 0.0107114, fq deviation: 0.00135553
iteration: 18, enegtot 1.50236, enegmax 0.00963831, fq deviation: 0.0012024
iteration: 19, enegtot 1.50234, enegmax 0.00868007, fq deviation: 0.00106771
Charges converged in 20 iterations to 0.0009490026 tolerance
Charge equilibration on step 70
iteration: 0, enegtot 1.54339, enegmax 0.148793, fq deviation: 0.0286308
iteration: 1, enegtot 1.54333, enegmax 0.105182, fq deviation: 0.0197122
iteration: 2, enegtot 1.54328, enegmax 0.0798268, fq deviation: 0.0148802
iteration: 3, enegtot 1.54322, enegmax 0.0658989, fq deviation: 0.0117707
iteration: 4, enegtot 1.54315, enegmax 0.0566409, fq deviation: 0.00961818
iteration: 5, enegtot 1.54309, enegmax 0.0490784, fq deviation: 0.00804155
iteration: 6, enegtot 1.54303, enegmax 0.0428341, fq deviation: 0.0068349
iteration: 7, enegtot 1.54297, enegmax 0.037618, fq deviation: 0.00587682
iteration: 8, enegtot 1.54292, enegmax 0.0332118, fq deviation: 0.00509636
iteration: 9, enegtot 1.54288, enegmax 0.0294515, fq deviation: 0.00444784
iteration: 10, enegtot 1.54283, enegmax 0.0262133, fq deviation: 0.0039005
iteration: 11, enegtot 1.54279, enegmax 0.023403, fq deviation: 0.00343291
iteration: 12, enegtot 1.54276, enegmax 0.0209476, fq deviation: 0.00303054
iteration: 13, enegtot 1.54273, enegmax 0.0187902, fq deviation: 0.00268197
iteration: 14, enegtot 1.5427, enegmax 0.0168856, fq deviation: 0.00237841
iteration: 15, enegtot 1.54268, enegmax 0.0151975, fq deviation: 0.00211266
iteration: 16, enegtot 1.54265, enegmax 0.013696, fq deviation: 0.00187918
iteration: 17, enegtot 1.54263, enegmax 0.0123568, fq deviation: 0.00167343
iteration: 18, enegtot 1.54262, enegmax 0.0111594, fq deviation: 0.00149174
iteration: 19, enegtot 1.5426, enegmax 0.0100864, fq deviation: 0.00133092
iteration: 20, enegtot 1.54259, enegmax 0.00912331, fq deviation: 0.00118833
iteration: 21, enegtot 1.54257, enegmax 0.00825744, fq deviation: 0.00106167
Charges converged in 22 iterations to 0.0009489909 tolerance
Charge equilibration on step 80
iteration: 0, enegtot 1.58838, enegmax 0.19193, fq deviation: 0.036824
iteration: 1, enegtot 1.58835, enegmax 0.134533, fq deviation: 0.0245967
iteration: 2, enegtot 1.5883, enegmax 0.100391, fq deviation: 0.0181316
iteration: 3, enegtot 1.58823, enegmax 0.076016, fq deviation: 0.0140471
iteration: 4, enegtot 1.58817, enegmax 0.0607441, fq deviation: 0.0112789
iteration: 5, enegtot 1.5881, enegmax 0.0525521, fq deviation: 0.00929606
iteration: 6, enegtot 1.58804, enegmax 0.0458531, fq deviation: 0.00781504
iteration: 7, enegtot 1.58798, enegmax 0.0403015, fq deviation: 0.00666664
iteration: 8, enegtot 1.58792, enegmax 0.0356397, fq deviation: 0.00574877
iteration: 9, enegtot 1.58787, enegmax 0.0316772, fq deviation: 0.00499953
iteration: 10, enegtot 1.58782, enegmax 0.0282726, fq deviation: 0.00437603
iteration: 11, enegtot 1.58778, enegmax 0.0253201, fq deviation: 0.00384881
iteration: 12, enegtot 1.58774, enegmax 0.0227396, fq deviation: 0.00339809
iteration: 13, enegtot 1.58771, enegmax 0.0204693, fq deviation: 0.00300902
iteration: 14, enegtot 1.58768, enegmax 0.018461, fq deviation: 0.00267086
iteration: 15, enegtot 1.58765, enegmax 0.0166764, fq deviation: 0.00237503
iteration: 16, enegtot 1.58763, enegmax 0.0150846, fq deviation: 0.00211521
iteration: 17, enegtot 1.58761, enegmax 0.0136603, fq deviation: 0.00188615
iteration: 18, enegtot 1.58759, enegmax 0.0123825, fq deviation: 0.00168359
iteration: 19, enegtot 1.58757, enegmax 0.0112335, fq deviation: 0.00150405
iteration: 20, enegtot 1.58755, enegmax 0.0101985, fq deviation: 0.00134457
iteration: 21, enegtot 1.58754, enegmax 0.0092646, fq deviation: 0.00120261
iteration: 22, enegtot 1.58753, enegmax 0.0084208, fq deviation: 0.00107617
Charges converged in 23 iterations to 0.0009633913 tolerance
Charge equilibration on step 90
iteration: 0, enegtot 1.63594, enegmax 0.222703, fq deviation: 0.0434128
iteration: 1, enegtot 1.63589, enegmax 0.145099, fq deviation: 0.0283352
iteration: 2, enegtot 1.63584, enegmax 0.106249, fq deviation: 0.0205764
iteration: 3, enegtot 1.63577, enegmax 0.0849615, fq deviation: 0.0157423
iteration: 4, enegtot 1.6357, enegmax 0.0699348, fq deviation: 0.0124924
iteration: 5, enegtot 1.63563, enegmax 0.0583494, fq deviation: 0.0101921
iteration: 6, enegtot 1.63556, enegmax 0.0511994, fq deviation: 0.00849204
iteration: 7, enegtot 1.6355, enegmax 0.0449653, fq deviation: 0.00719119
iteration: 8, enegtot 1.63544, enegmax 0.0395583, fq deviation: 0.00616313
iteration: 9, enegtot 1.63538, enegmax 0.0348739, fq deviation: 0.00533131
iteration: 10, enegtot 1.63534, enegmax 0.0308109, fq deviation: 0.00464741
iteration: 11, enegtot 1.63529, enegmax 0.0272783, fq deviation: 0.00407504
iteration: 12, enegtot 1.63525, enegmax 0.0244726, fq deviation: 0.00358863
iteration: 13, enegtot 1.63522, enegmax 0.0221391, fq deviation: 0.00317118
iteration: 14, enegtot 1.63519, enegmax 0.0200666, fq deviation: 0.00280997
iteration: 15, enegtot 1.63516, enegmax 0.0182169, fq deviation: 0.00249557
iteration: 16, enegtot 1.63513, enegmax 0.0165595, fq deviation: 0.00222027
iteration: 17, enegtot 1.63511, enegmax 0.0150693, fq deviation: 0.00197831
iteration: 18, enegtot 1.63509, enegmax 0.0137258, fq deviation: 0.00176483
iteration: 19, enegtot 1.63507, enegmax 0.0125118, fq deviation: 0.00157594
iteration: 20, enegtot 1.63505, enegmax 0.0114128, fq deviation: 0.00140836
iteration: 21, enegtot 1.63504, enegmax 0.0104162, fq deviation: 0.00125944
iteration: 22, enegtot 1.63503, enegmax 0.00951136, fq deviation: 0.00112684
iteration: 23, enegtot 1.63502, enegmax 0.00868878, fq deviation: 0.00100867
Charges converged in 24 iterations to 0.0009032546 tolerance
Charge equilibration on step 100
iteration: 0, enegtot 1.6839, enegmax 0.23981, fq deviation: 0.0473707
iteration: 1, enegtot 1.68384, enegmax 0.150532, fq deviation: 0.0303268
iteration: 2, enegtot 1.68376, enegmax 0.111569, fq deviation: 0.0217843
iteration: 3, enegtot 1.68368, enegmax 0.0880165, fq deviation: 0.0165211
iteration: 4, enegtot 1.68361, enegmax 0.0716443, fq deviation: 0.0130093
iteration: 5, enegtot 1.68353, enegmax 0.0622174, fq deviation: 0.0105361
iteration: 6, enegtot 1.68346, enegmax 0.0540743, fq deviation: 0.00871932
iteration: 7, enegtot 1.68339, enegmax 0.0470586, fq deviation: 0.00733725
iteration: 8, enegtot 1.68333, enegmax 0.0415574, fq deviation: 0.00625248
iteration: 9, enegtot 1.68328, enegmax 0.0374309, fq deviation: 0.00538166
iteration: 10, enegtot 1.68323, enegmax 0.0337945, fq deviation: 0.00466836
iteration: 11, enegtot 1.68318, enegmax 0.0305709, fq deviation: 0.00407432
iteration: 12, enegtot 1.68314, enegmax 0.0276995, fq deviation: 0.00357349
iteration: 13, enegtot 1.68311, enegmax 0.0251319, fq deviation: 0.00314636
iteration: 14, enegtot 1.68308, enegmax 0.0228287, fq deviation: 0.00277907
iteration: 15, enegtot 1.68305, enegmax 0.0207574, fq deviation: 0.00246115
iteration: 16, enegtot 1.68302, enegmax 0.0188903, fq deviation: 0.00218424
iteration: 17, enegtot 1.683, enegmax 0.0172044, fq deviation: 0.00194204
iteration: 18, enegtot 1.68298, enegmax 0.0156796, fq deviation: 0.00172927
iteration: 19, enegtot 1.68296, enegmax 0.0142985, fq deviation: 0.00154171
iteration: 20, enegtot 1.68295, enegmax 0.0130462, fq deviation: 0.00137596
iteration: 21, enegtot 1.68293, enegmax 0.0119093, fq deviation: 0.00122906
iteration: 22, enegtot 1.68292, enegmax 0.0108763, fq deviation: 0.00109866
Charges converged in 23 iterations to 0.0009826687 tolerance

36
bench-accel/bench_comb/in.comb Normal file
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@ -0,0 +1,36 @@
# SiO2 for COMB potential
#variable out index default
#log log.${out}
units metal
atom_style charge
read_data data.comb
mass 1 28.0855
group type1 type 1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
mass 2 16.00
group type2 type 2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
pair_style comb
pair_coeff * * ffield.comb Si O
neighbor 0.5 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0002
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
thermo_modify norm yes
velocity all create 300.0 3482028
fix 1 all nvt temp 300.0 300.0 0.1
fix 2 all qeq/comb 5 0.005 file fq.dat
thermo 10
run 100