Input 02-cu2_hgh.01_gs.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run cmake_foss_2022a_full_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -8.285887052000000e+01 -8.285887050500000e+01 3.850000000000000e-08 -1.499999768839189e-08 PASS
Ion-ion energy 3.025000000000000e+01 3.025000000000000e+01 1.510000000000000e-01 0.000000000000000e+00 PASS
Eigenvalues sum -6.028887210000000e+00 -6.028887210000001e+00 3.010000000000000e-07 8.881784197001252e-16 PASS
Hartree energy 1.110700087000000e+02 1.110700000000000e+02 5.550000000000000e-02 8.699999995087637e-06 PASS
Int[n*v_xc] -1.678775956000000e+01 -1.678775956000000e+01 8.390000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -1.147675795000000e+01 -1.147675796000000e+01 5.740000000000000e-08 1.000000082740371e-08 PASS
Correlation energy -1.320976220000000e+00 -1.320976220000000e+00 6.600000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 9.499183354000000e+01 9.499183354000000e+01 4.750000000000000e-07 0.000000000000000e+00 PASS
External energy -3.063729787200000e+02 -3.063729787100000e+02 1.530000000000000e-07 -9.999951089412207e-09 PASS
Eigenvalue 1 -4.167720000000000e-01 -4.167720000000000e-01 2.080000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 2 -3.169260000000000e-01 -3.169260000000000e-01 1.580000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -3.107340000000000e-01 -3.107340000000000e-01 1.550000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -2.981390000000000e-01 -2.981390000000000e-01 1.490000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -2.963170000000000e-01 -2.963170000000000e-01 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 -2.678760000000000e-01 -2.678760000000000e-01 1.340000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 -2.678760000000000e-01 -2.678760000000000e-01 1.340000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.225380000000000e-01 -2.225380000000000e-01 1.110000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -2.156480000000000e-01 -2.156480000000000e-01 1.080000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -2.049840000000000e-01 -2.049840000000000e-01 1.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 11 -1.974760000000000e-01 -1.974760000000000e-01 9.870000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 12 -1.974760000000000e-01 -1.974760000000000e-01 9.870000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 13 -8.095900000000000e-02 -8.095900000000000e-02 4.050000000000000e-05 0.000000000000000e+00 PASS
Force 1 x -1.293184860000000e-09 3.535693700000000e-10 1.810000000000000e-09 -1.646754230000000e-09 PASS
Force 1 y 3.495655130000000e-08 -1.382041600000000e-08 5.370000000000000e-08 4.877696730000000e-08 PASS
Force 1 z -2.641602370000000e-01 -2.641601485000000e-01 9.730000000000000e-08 -8.849999999505087e-08 PASS
Force 2 x -1.403644880000000e-09 3.434319800000001e-10 1.920000000000000e-09 -1.747076860000000e-09 PASS
Force 2 y 3.069054320000000e-08 -1.592245410000000e-08 5.130000000000000e-08 4.661299730000000e-08 PASS
Force 2 z 2.641601600000000e-01 2.641600800000000e-01 8.799999999999999e-08 7.999999995789153e-08 PASS
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