Input 12-mix_and_match.01-mgo.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.528270281000000e+01 |
-7.528270281000000e+01 |
3.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
1.731223147000000e+01 |
1.731223147000000e+01 |
8.659999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.914193630000000e+01 |
-1.914193630000000e+01 |
9.569999999999999e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
7.689402240000000e+01 |
7.689402240000000e+01 |
3.840000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.440924509000000e+01 |
-1.440924509000000e+01 |
7.200000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-9.949616310000000e+00 |
-9.949616310000000e+00 |
4.970000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.018604370000000e+00 |
-1.018604370000000e+00 |
5.090000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
4.384751397000000e+01 |
4.384751397000000e+01 |
2.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.023682493700000e+02 |
-2.023682493700000e+02 |
1.010000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.968533000000000e+00 |
-2.968533000000000e+00 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-1.789205000000000e+00 |
-1.789205000000000e+00 |
8.950000000000001e-06 |
2.220446049250313e-16 |
PASS |
| Eigenvalue 3 |
-1.789205000000000e+00 |
-1.789205000000000e+00 |
8.950000000000001e-06 |
2.220446049250313e-16 |
PASS |
| Eigenvalue 4 |
-1.786965000000000e+00 |
-1.786965000000000e+00 |
8.929999999999999e-06 |
2.220446049250313e-16 |
PASS |
| Eigenvalue 5 |
-7.031330000000000e-01 |
-7.031330000000000e-01 |
3.520000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 |
-2.174040000000000e-01 |
-2.174040000000000e-01 |
1.090000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 |
-1.582620000000000e-01 |
-1.582620000000000e-01 |
7.910000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-1.582620000000000e-01 |
-1.582620000000000e-01 |
7.910000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Force |
-2.869948500000000e-14 |
1.639741720000000e-14 |
6.049999999999999e-14 |
-4.509690220000000e-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 |
-7.130282550000000e+00 |
-7.130282550000000e+00 |
3.570000000000000e-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 |
-4.565588850000000e+00 |
-4.565588850000000e+00 |
2.280000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Mg potential r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
4.950000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Mg potential value 100 |
-1.092887870000000e+00 |
-1.092887870000000e+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 |
-8.688740710000000e-03 |
-8.688740710000000e-03 |
4.340000000000000e-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 |
-7.122171090000000e-05 |
-7.122171090000000e-05 |
3.560000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Mg potential r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
2.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Mg potential value 400 |
-2.707500810000000e-07 |
-2.707500810000000e-07 |
1.350000000000000e-21 |
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 |
| Mg projector r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
2.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Mg projector value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Mg projector value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
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 |
1.240410310000000e+00 |
1.240410310000000e+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 |
1.240411350000000e+00 |
1.240411350000000e+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 |
1.240409690000000e+00 |
1.240409690000000e+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 |
1.240318570000000e+00 |
1.240318570000000e+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 |
1.238896060000000e+00 |
1.238896060000000e+00 |
6.190000000000001e-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 |
1.220001490000000e+00 |
1.220000000000000e+00 |
6.100000000000000e-02 |
1.490000000048397e-06 |
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 |