Input 12-boron_nitride.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-serial-debug: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 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 | 1.870000000000000e+02 | 1.870000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -7.004666163500000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | 1.560000009703799e-05 | PASS |
| Free energy | -7.004666163500000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | 1.560000009703799e-05 | PASS |
| Ion-ion energy | -1.086638361520000e+03 | -1.086638361520000e+03 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.989878867100000e+02 | -1.989878955200000e+02 | 9.799999999999999e-06 | 8.810000025505360e-06 | PASS |
| Hartree energy | -5.236158378400000e+02 | -5.236158307700000e+02 | 7.780000000000000e-06 | -7.070000037856516e-06 | PASS |
| Exchange energy | -1.749451066600000e+02 | -1.749451075800000e+02 | 1.010000000000000e-06 | 9.200000192777225e-07 | PASS |
| Correlation energy | -2.425818493000000e+01 | -2.425818494000000e+01 | 1.210000000000000e-07 | 1.000000082740371e-08 | PASS |
| Kinetic energy | 5.188810434300000e+02 | 5.188810514700000e+02 | 8.860000000000000e-06 | -8.040000011533266e-06 | PASS |
| External energy | 5.901098072000000e+02 | 5.940000000000000e+02 | 2.970000000000000e+01 | -3.890192800000023e+00 | PASS |
| Entropy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Fermi energy | -1.358085000000000e+00 | -1.358085000000000e+00 | 6.790000000000000e-06 | 0.000000000000000e+00 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.301721800000000e+01 | -2.301721800000000e+01 | 1.150000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -4.592766000000000e+00 | -4.592766000000000e+00 | 2.300000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -8.833820000000000e-01 | -8.833820000000000e-01 | 4.420000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.623100000000000e-01 | 9.623100000000000e-01 | 4.810000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 4 (x) | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| k-point 4 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| k-point 4 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.969038500000000e+01 | -1.969038500000000e+01 | 9.850000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -7.385557000000000e+00 | -7.385557000000000e+00 | 3.690000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -8.661180000000001e-01 | -8.661180000000001e-01 | 4.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -8.661180000000001e-01 | -8.661180000000001e-01 | 4.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Stress (12) | 0.000000000000000e+00 | 2.371270863000000e-16 | 1.500000000000000e-07 | -2.371270863000000e-16 | PASS |
| Stress (21) | 0.000000000000000e+00 | 1.939149828000000e-16 | 1.500000000000000e-07 | -1.939149828000000e-16 | PASS |
| Stress (11) | 4.346177184000000e+00 | 4.346177006000000e+00 | 1.990000000000000e-07 | 1.780000005169313e-07 | PASS |
| Stress (22) | 2.160889425000000e+00 | 2.160889398000000e+00 | 4.570000000000000e-08 | 2.700000001354397e-08 | PASS |
| Force 1 (x) | -4.928674470000000e-01 | -4.928674200000000e-01 | 3.180000000000000e-07 | -2.700000001354397e-08 | PASS |
| Force 1 (y) | -2.179457010000000e-09 | -8.650733380000000e-10 | 1.460000000000000e-09 | -1.314383672000000e-09 | PASS |
| Force 1 (z) | 1.237695900000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | 1.237695900000000e-13 | PASS |
| Force 2 (x) | 4.928675300000000e-01 | 4.928675500000000e-01 | 5.200000000000000e-07 | -1.999999998947288e-08 | PASS |
| Force 2 (y) | -1.757991460000000e-09 | -6.961705660000001e-10 | 1.180000000000000e-09 | -1.061820894000000e-09 | PASS |
| Force 2 (z) | -2.515544300000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | -2.515544300000000e-13 | PASS |
| Force 3 (x) | -4.928666720000000e-01 | -4.928667630000000e-01 | 1.690000000000000e-07 | 9.099999997985719e-08 | PASS |
| Force 3 (y) | 5.156932020000000e-09 | 2.112557240000000e-09 | 3.390000000000000e-09 | 3.044374780000000e-09 | PASS |
| Force 3 (z) | 2.334677030000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | 2.334677030000000e-13 | PASS |
| Force 4 (x) | 4.928665880000000e-01 | 4.928666100000000e-01 | 2.460000000000000e-07 | -2.199999998842017e-08 | PASS |
| Force 4 (y) | -1.219483550000000e-09 | -5.615744520000000e-10 | 7.660000000000000e-10 | -6.579090979999999e-10 | PASS |
| Force 4 (z) | -1.056828630000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | -1.056828630000000e-13 | PASS |