Input 12-mix_and_match.01-mgo.inp
Commits >
Commit c461bdde143a1ab201b7896fffa943f7e4c29d0f >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -7.528400684000000e+01 | -7.528400683999999e+01 | 3.760000000000000e-07 | -1.421085471520200e-14 | PASS |
| Ion-ion energy | 1.731223147000000e+01 | 1.731223147000000e+01 | 8.659999999999999e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.914279500000000e+01 | -1.914279500000000e+01 | 9.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Hartree energy | 7.689452505000000e+01 | 7.689452505000000e+01 | 3.840000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.440947894000000e+01 | -1.440947894000000e+01 | 7.200000000000000e-08 | 1.776356839400250e-15 | PASS |
| Exchange energy | -9.949787649999999e+00 | -9.949787650000001e+00 | 4.970000000000000e-08 | 1.776356839400250e-15 | PASS |
| Correlation energy | -1.018609550000000e+00 | -1.018609550000000e+00 | 5.090000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 4.384918479000000e+01 | 4.384918479000000e+01 | 2.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -2.023715596900000e+02 | -2.023715596900000e+02 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.968267000000000e+00 | -2.968267000000000e+00 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -1.789457000000000e+00 | -1.789457000000000e+00 | 8.950000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -1.789457000000000e+00 | -1.789457000000000e+00 | 8.950000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -1.787213000000000e+00 | -1.787213000000000e+00 | 8.940000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -7.031170000000000e-01 | -7.031330000000000e-01 | 3.520000000000000e-05 | 1.600000000001600e-05 | PASS |
| Eigenvalue 6 | -2.173780000000000e-01 | -2.173780000000000e-01 | 1.090000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -1.582540000000000e-01 | -1.582540000000000e-01 | 7.910000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -1.582540000000000e-01 | -1.582540000000000e-01 | 7.910000000000000e-06 | 0.000000000000000e+00 | PASS |
| Force | -2.221907340000000e-14 | 1.639741720000000e-14 | 6.700000000000000e-14 | -3.861649060000000e-14 | PASS |
| Mg mass | 4.430348000000000e+04 | 4.430348000000000e+04 | 2.220000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg z | 1.200000000000000e+01 | 1.200000000000000e+01 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg z valence | 1.000000000000000e+01 | 1.000000000000000e+01 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg l max | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg l loc | -1.000000000000000e+00 | -1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg kbc | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg rcmax | 2.330000000000000e+00 | 2.330000000000000e+00 | 1.170000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg potential r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 5.000000000000000e-02 | -1.734723475976807e-18 | PASS |
| Mg potential value 2 | -7.124765720000000e+00 | -7.124765720000000e+00 | 3.560000000000000e-07 | 0.000000000000000e+00 | PASS |
| Mg potential r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 2.450000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg potential value 50 | -4.565906090000000e+00 | -4.565906089999999e+00 | 2.280000000000000e-07 | -8.881784197001252e-16 | PASS |
| Mg potential r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 4.950000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg potential value 100 | -1.092598580000000e+00 | -1.092598580000000e+00 | 5.460000000000000e-08 | 0.000000000000000e+00 | PASS |
| Mg potential r 200 | 1.990000000000000e+00 | 1.990000000000000e+00 | 9.950000000000001e-02 | -2.220446049250313e-16 | PASS |
| Mg potential value 200 | -8.574547670000000e-03 | -8.574547670000000e-03 | 4.290000000000000e-10 | 0.000000000000000e+00 | PASS |
| Mg potential r 300 | 2.990000000000000e+00 | 2.990000000000000e+00 | 1.490000000000000e-01 | 4.440892098500626e-16 | PASS |
| Mg potential value 300 | -5.237446420000000e-05 | -5.237446420000001e-05 | 2.620000000000000e-12 | 6.776263578034403e-21 | PASS |
| Mg potential r 400 | 3.990000000000000e+00 | 3.990000000000000e+00 | 2.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg potential value 400 | 6.458442420000000e-07 | 6.458442420000000e-07 | 3.230000000000000e-14 | 0.000000000000000e+00 | PASS |
| Mg projector r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 5.000000000000000e-02 | -1.734723475976807e-18 | PASS |
| Mg projector value 2 | 6.465197200000000e+00 | 6.465197200000000e+00 | 3.230000000000000e-06 | 0.000000000000000e+00 | PASS |
| Mg projector value 2 | 1.636689770000000e-01 | 1.636689770000000e-01 | 8.179999999999999e-09 | 0.000000000000000e+00 | PASS |
| Mg projector r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 2.450000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg projector value 50 | 4.491173590000000e-01 | 4.491173590000000e-01 | 2.250000000000000e-08 | 0.000000000000000e+00 | PASS |
| Mg projector value 50 | 2.829137580000000e+00 | 2.829137580000000e+00 | 1.410000000000000e-07 | -4.440892098500626e-16 | PASS |
| Mg projector r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 4.950000000000000e-01 | 0.000000000000000e+00 | PASS |
| Mg projector value 100 | -4.289926350000000e-01 | -4.289926350000000e-01 | 2.140000000000000e-08 | 0.000000000000000e+00 | PASS |
| Mg projector value 100 | -4.273589170000000e-01 | -4.273589170000000e-01 | 2.140000000000000e-08 | 0.000000000000000e+00 | PASS |
| Mg projector r 200 | 1.990000000000000e+00 | 1.990000000000000e+00 | 9.950000000000001e-02 | -2.220446049250313e-16 | PASS |
| Mg projector value 200 | -3.698932450000000e-03 | -3.698932450000000e-03 | 1.850000000000000e-10 | -4.336808689942018e-19 | PASS |
| Mg projector value 200 | -4.305121440000000e-03 | -4.305121440000000e-03 | 2.150000000000000e-10 | 0.000000000000000e+00 | PASS |
| Mg projector r 300 | 2.990000000000000e+00 | 2.990000000000000e+00 | 1.490000000000000e-01 | 4.440892098500626e-16 | PASS |
| Mg projector value 300 | -4.204160560000000e-07 | -4.204160560000000e-07 | 2.100000000000000e-14 | 0.000000000000000e+00 | PASS |
| Mg projector value 300 | -4.002635290000000e-06 | -4.002635290000000e-06 | 2.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| O mass | 3.281046000000000e+04 | 3.281046000000000e+04 | 1.640000000000000e-01 | 0.000000000000000e+00 | PASS |
| O z | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| O z valence | 6.000000000000000e+00 | 6.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| O l max | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| O l loc | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| O kbc | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| O rcmax | 1.850000000000000e+00 | 1.850000000000000e+00 | 9.250000000000000e-02 | 0.000000000000000e+00 | PASS |
| O potential r 2 | 3.897357740000000e-06 | 3.897357740000000e-06 | 1.950000000000000e-13 | 0.000000000000000e+00 | PASS |
| O potential value 2 | 1.240580950000000e+00 | 1.240580950000000e+00 | 6.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| O potential r 50 | 2.618300260000000e-04 | 2.618300260000000e-04 | 1.310000000000000e-11 | 0.000000000000000e+00 | PASS |
| O potential value 50 | 1.240581980000000e+00 | 1.240581980000000e+00 | 6.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| O potential r 100 | 7.581836890000000e-04 | 7.581836890000000e-04 | 3.790000000000000e-11 | 0.000000000000000e+00 | PASS |
| O potential value 100 | 1.240580320000000e+00 | 1.240580320000000e+00 | 6.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| O potential r 200 | 3.417938920000000e-03 | 3.417938920000000e-03 | 1.710000000000000e-10 | 0.000000000000000e+00 | PASS |
| O potential value 200 | 1.240489180000000e+00 | 1.240489180000000e+00 | 6.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| O potential r 300 | 1.270139690000000e-02 | 1.270139690000000e-02 | 6.350000000000000e-10 | -1.734723475976807e-18 | PASS |
| O potential value 300 | 1.239066420000000e+00 | 1.239066420000000e+00 | 6.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| O potential r 400 | 4.510384890000000e-02 | 4.510384890000000e-02 | 2.260000000000000e-09 | 0.000000000000000e+00 | PASS |
| O potential value 400 | 1.220168570000000e+00 | 1.220000000000000e+00 | 6.100000000000000e-02 | 1.685700000000345e-04 | PASS |
| O projector r 2 | 3.897357740000000e-06 | 3.897357740000000e-06 | 1.950000000000000e-13 | 0.000000000000000e+00 | PASS |
| O projector value 2 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| O projector value 2 | -6.620646020000000e-05 | -6.620646020000000e-05 | 3.310000000000000e-18 | 0.000000000000000e+00 | PASS |
| O projector r 50 | 2.618300260000000e-04 | 2.618300260000000e-04 | 1.310000000000000e-11 | 0.000000000000000e+00 | PASS |
| O projector value 50 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| O projector value 50 | -4.447853080000000e-03 | -4.447853080000000e-03 | 2.220000000000000e-10 | 0.000000000000000e+00 | PASS |
| O projector r 100 | 7.581836890000000e-04 | 7.581836890000000e-04 | 3.790000000000000e-11 | 0.000000000000000e+00 | PASS |
| O projector value 100 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| O projector value 100 | -1.287972670000000e-02 | -1.287972670000000e-02 | 6.440000000000001e-10 | 0.000000000000000e+00 | PASS |
| O projector r 200 | 3.417938920000000e-03 | 3.417938920000000e-03 | 1.710000000000000e-10 | 0.000000000000000e+00 | PASS |
| O projector value 200 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| O projector value 200 | -5.806196760000000e-02 | -5.806196760000000e-02 | 2.900000000000000e-09 | 0.000000000000000e+00 | PASS |
| O projector r 300 | 1.270139690000000e-02 | 1.270139690000000e-02 | 6.350000000000000e-10 | -1.734723475976807e-18 | PASS |
| O projector value 300 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| O projector value 300 | -2.156673770000000e-01 | -2.156673770000000e-01 | 1.080000000000000e-08 | 0.000000000000000e+00 | PASS |
| O projector r 400 | 4.510384890000000e-02 | 4.510384890000000e-02 | 2.260000000000000e-09 | 0.000000000000000e+00 | PASS |
| O projector value 400 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| O projector value 400 | -7.603904150000000e-01 | -7.603904150000000e-01 | 3.800000000000000e-08 | 0.000000000000000e+00 | PASS |