Input 33-go_shape.03_monolayerBN.inp

Commits > Commit 995bec41f97239ed4859b75e5397558b96cd16ab > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
Total energy 4.456027557100000e+02 4.456027275900000e+02 5.770000000000000e-05 2.811999996765735e-05 PASS
Force [x] 2.219854030000000e-08 -1.121474600000000e-05 4.590000000000000e-05 1.123694454030000e-05 PASS
Force [y] -9.279506310000000e+00 -9.279529029999999e+00 3.620000000000000e-05 2.271999999869934e-05 PASS
Force [z] -1.715984420000000e-08 -7.485339840000001e-09 1.060000000000000e-08 -9.674504359999999e-09 PASS
Force [x] -2.219854030000000e-08 1.121474600000000e-05 4.590000000000000e-05 -1.123694454030000e-05 PASS
Force [y] 9.279506310000000e+00 9.279529029999999e+00 3.620000000000000e-05 -2.271999999869934e-05 PASS
Force [z] -4.259005890000000e-07 -1.858067670000000e-07 2.640000000000000e-07 -2.400938220000000e-07 PASS
Axis length 2.496000000000000e+00 2.496000000000000e+00 1.250000000000000e-02 0.000000000000000e+00 PASS
Axis length 2.496000000000000e+00 2.496000000000000e+00 1.250000000000000e-02 0.000000000000000e+00 PASS
Geometry B-x 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Geometry B-y -1.511000000000000e-03 -1.511000000000000e-03 1.510000000000000e-17 2.168404344971009e-19 PASS
Geometry B-z 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Geometry N-x 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Geometry N-y -1.421320000000000e+00 -1.421320000000000e+00 7.109999999999999e-05 2.220446049250313e-16 PASS
Geometry N-z 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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