Input 33-go_shape.02-Si_cell_only.inp

Commits > Commit a207e10cd726e9ee7bae9ea565d18a80e5fdcb20 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Total energy -7.929646960000000e+00 -7.929646960000001e+00 7.930000000000000e-14 8.881784197001252e-16 PASS
Force [x] 3.657314620000000e-15 3.844812010000000e-15 2.160000000000000e-15 -1.874973899999997e-16 PASS
Force [y] 3.747334280000000e-15 3.643022600000000e-15 1.870000000000000e-15 1.043116800000000e-16 PASS
Force [z] 3.840552100000000e-15 4.149743300000000e-15 1.660000000000000e-15 -3.091911999999996e-16 PASS
Force [x] -3.657314620000000e-15 -3.844812010000000e-15 2.160000000000000e-15 1.874973899999997e-16 PASS
Force [y] -3.747334280000000e-15 -3.643022600000000e-15 1.870000000000000e-15 -1.043116800000000e-16 PASS
Force [z] -3.840552100000000e-15 -4.149743300000000e-15 1.660000000000000e-15 3.091911999999996e-16 PASS
Axis length 7.179000000000000e+00 7.180999999999999e+00 3.590000000000000e-02 -1.999999999998892e-03 PASS
Axis length 7.179000000000000e+00 7.180999999999999e+00 3.590000000000000e-02 -1.999999999998892e-03 PASS
Axis length 7.179000000000000e+00 7.180999999999999e+00 3.590000000000000e-02 -1.999999999998892e-03 PASS
Geometry Si1-x 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Geometry Si1-y 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Geometry Si1-z 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Geometry Si2-x 1.343085000000000e+00 1.343085000000000e+00 1.340000000000000e-14 2.220446049250313e-16 PASS
Geometry Si2-y 1.343085000000000e+00 1.343085000000000e+00 1.340000000000000e-14 2.220446049250313e-16 PASS
Geometry Si2-z 1.343085000000000e+00 1.343085000000000e+00 1.340000000000000e-14 2.220446049250313e-16 PASS
Compare to other inputs