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linminhtoo/gist:6f3c4664c5175e34097704d465290a79 Secret

Created March 30, 2023 07:31
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frag59_nonconverged_GFN1xTB_30Mar23_log
Raw
gistfile1.txt
frag_idx: 59
num atoms in frag: 72
------------------------------------------------------------
cycle total energy energy error density error
------------------------------------------------------------
1 -117.1704104962 -1.1834685E+02 6.4524451E-01
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51 -118.6594328866 -8.9903232E-03 3.1600014E-03
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55 -118.6350559688 -6.4368489E-01 3.2971968E-02
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117 -118.6549573599 -3.3397911E-03 9.3699287E-03
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119 -118.6598219377 -9.1043644E-03 2.1315825E-03
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121 -118.6584749183 -8.0796906E-03 5.2753565E-03
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125 -118.6462794381 -1.8608962E-02 2.0559933E-02
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127 -118.6563924148 -6.4735247E-03 7.8129881E-03
128 -118.4905675921 1.6582482E-01 5.2755447E-02
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130 -118.6592952341 -1.1175528E-02 3.3970123E-03
131 -117.8807855498 7.7850968E-01 1.0711908E-01
132 -118.5906870578 -7.0990151E-01 6.0797593E-02
133 -118.6389629013 -4.8275843E-02 2.9154746E-02
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135 -118.6511094561 -2.7634891E-03 1.2692161E-02
136 -118.6286093932 2.2500063E-02 2.2583072E-02
137 -118.6503976189 -2.1788226E-02 1.3812286E-02
138 -118.5132100730 1.3718755E-01 4.8814180E-02
139 -118.6489125398 -1.3570247E-01 1.6550650E-02
140 -118.6497005932 -7.8805336E-04 1.2977516E-02
141 -117.6622684010 9.8743219E-01 1.1933033E-01
142 -118.5601332008 -8.9786480E-01 7.4119503E-02
143 -118.6312567773 -7.1123577E-02 3.6090026E-02
144 -118.6464312889 -1.5174512E-02 2.0348231E-02
145 -118.6503434425 -3.9121536E-03 1.3881636E-02
146 -118.6586791074 -8.3356649E-03 4.7712183E-03
147 -118.6553133015 3.3658060E-03 8.7875431E-03
148 -118.5335545685 1.2175873E-01 4.2162120E-02
149 -118.6371458563 -1.0359129E-01 3.0892704E-02
150 -118.6481916448 -1.1045788E-02 1.7713941E-02
------------------------------------------------------------
total: 13.700 sec
##################################################
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