Input 12-boron_nitride.01-gs.inp
Commits >
Commit c2137da3c7eed40c7b1d2dc83d2ec8c4c87fbf0f >
Run foss_valgrind_autotools: [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 | -7.004666257500000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | 6.200000029821240e-06 | PASS |
| Free energy | -7.004666257500000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | 6.200000029821240e-06 | PASS |
| Ion-ion energy | -1.086638361520000e+03 | -1.086638361520000e+03 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.989878933400000e+02 | -1.989878955200000e+02 | 9.799999999999999e-06 | 2.180000024054607e-06 | PASS |
| Hartree energy | -5.236158348900000e+02 | -5.236158307700000e+02 | 7.780000000000000e-06 | -4.119999971408106e-06 | PASS |
| Exchange energy | -1.749451072200000e+02 | -1.749451075800000e+02 | 1.010000000000000e-06 | 3.600000013648241e-07 | PASS |
| Correlation energy | -2.425818496000000e+01 | -2.425818494000000e+01 | 1.210000000000000e-07 | -2.000000165480742e-08 | PASS |
| Kinetic energy | 5.188810483000000e+02 | 5.188810514700000e+02 | 8.860000000000000e-06 | -3.170000013597019e-06 | PASS |
| External energy | 5.901097999600000e+02 | 5.940000000000000e+02 | 2.970000000000000e+01 | -3.890200039999968e+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 | -4.592767000000000e+00 | -4.592766000000000e+00 | 2.300000000000000e-05 | -1.000000000139778e-06 | PASS |
| Eigenvalue 9 | -8.833830000000000e-01 | -8.833820000000000e-01 | 4.420000000000000e-05 | -1.000000000028756e-06 | 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 | -7.385558000000000e+00 | -7.385557000000000e+00 | 3.690000000000000e-05 | -9.999999992515995e-07 | 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) | 4.346176970000000e+00 | 4.346177006000000e+00 | 1.990000000000000e-07 | -3.599999942593968e-08 | PASS |
| Stress (22) | 2.160889399000000e+00 | 2.160889398000000e+00 | 4.570000000000000e-08 | 1.000000082740371e-09 | PASS |
| Force 1 (x) | -4.928665360000000e-01 | -4.928665800000000e-01 | 2.460000000000000e-07 | 4.399999997684034e-08 | PASS |
| Force 1 (y) | -1.635312670000000e-09 | -8.650733380000000e-10 | 1.460000000000000e-09 | -7.702393319999999e-10 | PASS |
| Force 1 (z) | 3.536403280000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | 3.536403280000000e-13 | PASS |
| Force 2 (x) | 4.928665760000000e-01 | 4.928666890000000e-01 | 2.670000000000000e-07 | -1.130000000237885e-07 | PASS |
| Force 2 (y) | -1.319491030000000e-09 | -6.961705660000001e-10 | 1.180000000000000e-09 | -6.233204639999999e-10 | PASS |
| Force 2 (z) | -2.822355910000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | -2.822355910000000e-13 | PASS |
| Force 3 (x) | -4.928657780000000e-01 | -4.928658200000000e-01 | 2.460000000000000e-07 | 4.200000003340421e-08 | PASS |
| Force 3 (y) | 4.010616760000000e-09 | 2.112557240000000e-09 | 3.390000000000000e-09 | 1.898059520000000e-09 | PASS |
| Force 3 (z) | 2.742287310000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | 2.742287310000000e-13 | PASS |
| Force 4 (x) | 4.928657380000000e-01 | 4.928657100000000e-01 | 2.910000000000000e-07 | 2.799999998526204e-08 | PASS |
| Force 4 (y) | -1.055813060000000e-09 | -5.615744520000000e-10 | 7.660000000000000e-10 | -4.942386080000001e-10 | PASS |
| Force 4 (z) | -3.456334690000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | -3.456334690000000e-13 | PASS |