Input 02-cu2_hgh.01_gs.inp

Commits > Commit 17b096911440bfe83ad69af07734b73ecc024f80 > Run spack_foss-2023a_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 -8.285887047000000e+01 -8.285887050500000e+01 3.850000000000000e-08 3.499999934319931e-08 PASS
Ion-ion energy 3.025000000000000e+01 3.025000000000000e+01 1.510000000000000e-01 0.000000000000000e+00 PASS
Eigenvalues sum -6.028887190000000e+00 -6.028887210000001e+00 3.010000000000000e-07 2.000000076662900e-08 PASS
Hartree energy 1.110700086600000e+02 1.110700000000000e+02 5.550000000000000e-02 8.659999991778022e-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 9.499183355000000e+01 9.499183354000000e+01 4.750000000000000e-07 9.999993721976352e-09 PASS
External energy -3.063729786900000e+02 -3.063729787100000e+02 1.530000000000000e-07 2.000001586566214e-08 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 1.196639570000000e-09 3.535693700000000e-10 1.810000000000000e-09 8.430702000000000e-10 PASS
Force 1 y -3.593289940000000e-08 -1.382041600000000e-08 5.370000000000000e-08 -2.211248340000000e-08 PASS
Force 1 z -2.641601010000000e-01 -2.641601485000000e-01 9.730000000000000e-08 4.750000004438704e-08 PASS
Force 2 x 1.262413720000000e-09 3.434319800000001e-10 1.920000000000000e-09 9.189817400000000e-10 PASS
Force 2 y -3.585161210000000e-08 -1.592245410000000e-08 5.130000000000000e-08 -1.992915800000000e-08 PASS
Force 2 z 2.641600400000000e-01 2.641600800000000e-01 8.799999999999999e-08 -4.000000003445692e-08 PASS
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