Input 12-mix_and_match.01-mgo.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cmake: [foss2023a-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 -2.434412450000000e-14 1.639741720000000e-14 6.700000000000000e-14 -4.074154170000000e-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
Compare to other inputs