Input 04-silicon.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
6.400000000000000e+01 |
6.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.270000000000000e+02 |
2.270000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.400000000000000e+01 |
2.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.180448318000000e+01 |
-3.180448318000000e+01 |
1.590000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.124462020000000e+00 |
-1.124462020000000e+00 |
5.620000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.173900900000000e+00 |
2.173900900000000e+00 |
1.090000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-8.124171920000000e+00 |
-8.124171920000000e+00 |
4.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.499133400000000e+00 |
-1.499133400000000e+00 |
7.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.241586421000000e+01 |
1.241586420000000e+01 |
6.209999999999999e-08 |
1.000000082740371e-08 |
PASS |
| External energy |
-5.339740170000000e+00 |
-5.339740170000001e+00 |
2.670000000000000e-07 |
8.881784197001252e-16 |
PASS |
| k-point 1 (x) |
1.250000000000000e-01 |
1.250000000000000e-01 |
2.670000000000000e-07 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
1.250000000000000e-01 |
1.250000000000000e-01 |
2.670000000000000e-07 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
1.250000000000000e-01 |
1.250000000000000e-01 |
2.670000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.803600000000000e-01 |
-2.803600000000000e-01 |
1.400000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
2.227100000000000e-02 |
2.227100000000000e-02 |
1.110000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
1.394280000000000e-01 |
1.394280000000000e-01 |
6.970000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
1.729820000000000e-01 |
1.729820000000000e-01 |
8.650000000000000e-06 |
0.000000000000000e+00 |
PASS |
| k-point 2 (x) |
3.750000000000000e-01 |
3.750000000000000e-01 |
8.650000000000000e-06 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
1.250000000000000e-01 |
1.250000000000000e-01 |
8.650000000000000e-06 |
0.000000000000000e+00 |
PASS |
| k-point 2 (z) |
1.250000000000000e-01 |
1.250000000000000e-01 |
8.650000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.604130000000000e-01 |
-2.604130000000000e-01 |
1.300000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-1.404000000000000e-03 |
-1.404000000000000e-03 |
7.020000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
1.045230000000000e-01 |
1.045230000000000e-01 |
5.230000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
1.923260000000000e-01 |
1.923260000000000e-01 |
9.619999999999999e-06 |
0.000000000000000e+00 |
PASS |
| k-point 3 (x) |
3.750000000000000e-01 |
3.750000000000000e-01 |
9.619999999999999e-05 |
0.000000000000000e+00 |
PASS |
| k-point 3 (y) |
3.750000000000000e-01 |
3.750000000000000e-01 |
9.619999999999999e-05 |
0.000000000000000e+00 |
PASS |
| k-point 3 (z) |
1.250000000000000e-01 |
1.250000000000000e-01 |
9.619999999999999e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.414790000000000e-01 |
-2.414790000000000e-01 |
1.210000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-1.782600000000000e-02 |
-1.782600000000000e-02 |
8.909999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
1.207310000000000e-01 |
1.207310000000000e-01 |
6.040000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
2.070400000000000e-01 |
2.070400000000000e-01 |
1.040000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 4 (x) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 4 (y) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 4 (z) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.248490000000000e-01 |
-2.248490000000000e-01 |
1.120000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-6.730200000000000e-02 |
-6.730700000000001e-02 |
3.370000000000000e-05 |
5.000000000005000e-06 |
PASS |
| Eigenvalue 16 |
1.098510000000000e-01 |
1.098510000000000e-01 |
5.490000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
2.144780000000000e-01 |
2.144780000000000e-01 |
1.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| geometry size |
8.000000000000000e+00 |
8.000000000000000e+00 |
8.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| geometry 4 1 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| geometry 4 3 |
-2.698804000000000e+00 |
-2.698804000000000e+00 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| geometry 4 4 |
-2.698804000000000e+00 |
-2.698804000000000e+00 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| geometry 8 1 |
1.349402000000000e+00 |
1.349402000000000e+00 |
6.750000000000000e-06 |
0.000000000000000e+00 |
PASS |
| geometry 8 2 |
-1.349402000000000e+00 |
-1.349402000000000e+00 |
6.750000000000000e-06 |
0.000000000000000e+00 |
PASS |
| geometry 8 3 |
-1.349402000000000e+00 |
-1.349402000000000e+00 |
6.750000000000000e-06 |
0.000000000000000e+00 |
PASS |
| crystal size |
2.160000000000000e+02 |
2.160000000000000e+02 |
1.080000000000000e+01 |
0.000000000000000e+00 |
PASS |
| crystal 14 1 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| crystal 14 3 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| crystal 14 4 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| crystal 70 1 |
-5.100000000000000e+00 |
-5.100000000000000e+00 |
5.100000000000000e-02 |
0.000000000000000e+00 |
PASS |
| crystal 70 2 |
1.020000000000000e+01 |
1.020000000000000e+01 |
5.100000000000000e-03 |
0.000000000000000e+00 |
PASS |
| crystal 70 3 |
-1.530000000000000e+01 |
-1.530000000000000e+01 |
7.650000000000000e-01 |
0.000000000000000e+00 |
PASS |
| DOS E Fermi |
1.394280000000000e-01 |
1.394280000000000e-01 |
6.970000000000000e-06 |
0.000000000000000e+00 |
PASS |
| DOS energy 2 |
-4.263000000000000e-01 |
-4.263000000000000e-01 |
2.130000000000000e-03 |
0.000000000000000e+00 |
PASS |
| DOS value 2 |
4.335420000000000e-01 |
4.335420000000000e-01 |
2.170000000000000e-05 |
0.000000000000000e+00 |
PASS |
| DOS energy 442 |
3.458060000000000e-01 |
3.458060000000000e-01 |
1.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| DOS value 442 |
3.248674000000000e+00 |
3.248674000000000e+00 |
1.620000000000000e-05 |
0.000000000000000e+00 |
PASS |
| JDOS energy 442 |
7.721050000000000e-01 |
7.721050000000000e-01 |
1.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| JDOS value 442 |
1.699267000000000e+00 |
1.699267000000000e+00 |
1.620000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Direct gap |
3.360000000000000e-02 |
3.360000000000000e-02 |
1.680000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Indirect gap |
3.360000000000000e-02 |
3.360000000000000e-02 |
1.680000000000000e-15 |
0.000000000000000e+00 |
PASS |