Input 12-boron_nitride.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-parallel-debug: [intel2023a-mpi]
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 | -7.004666477200000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | -1.576999989083561e-05 | PASS |
| Free energy | -7.004666477200000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | -1.576999989083561e-05 | PASS |
| Ion-ion energy | -1.086638361520000e+03 | -1.086638361520000e+03 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.989879044300000e+02 | -1.989878955200000e+02 | 9.799999999999999e-06 | -8.909999962725124e-06 | PASS |
| Hartree energy | -5.236158235800000e+02 | -5.236158307700000e+02 | 7.780000000000000e-06 | 7.190000019363652e-06 | PASS |
| Exchange energy | -1.749451085000000e+02 | -1.749451075800000e+02 | 1.010000000000000e-06 | -9.199999908560130e-07 | PASS |
| Correlation energy | -2.425818503000000e+01 | -2.425818494000000e+01 | 1.210000000000000e-07 | -9.000000034120603e-08 | PASS |
| Kinetic energy | 5.188810595400000e+02 | 5.188810514700000e+02 | 8.860000000000000e-06 | 8.070000035331759e-06 | PASS |
| External energy | 5.901097787500000e+02 | 5.940000000000000e+02 | 2.970000000000000e+01 | -3.890221249999968e+00 | PASS |
| Entropy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Fermi energy | -1.358086000000000e+00 | -1.358085000000000e+00 | 6.790000000000000e-06 | -9.999999999177334e-07 | 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 | -2.301721900000000e+01 | -2.301721800000000e+01 | 1.150000000000000e-05 | -1.000000001027956e-06 | PASS |
| Eigenvalue 8 | -4.592768000000000e+00 | -4.592766000000000e+00 | 2.300000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 9 | -8.833830000000000e-01 | -8.833820000000000e-01 | 4.420000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 10 | 9.623090000000000e-01 | 9.623100000000000e-01 | 4.810000000000000e-04 | -1.000000000028756e-06 | 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 | -1.969038600000000e+01 | -1.969038500000000e+01 | 9.850000000000001e-06 | -1.000000001027956e-06 | PASS |
| Eigenvalue 8 | -7.385559000000000e+00 | -7.385557000000000e+00 | 3.690000000000000e-05 | -1.999999999391378e-06 | PASS |
| Eigenvalue 9 | -8.661190000000000e-01 | -8.661180000000001e-01 | 4.330000000000000e-05 | -9.999999999177334e-07 | PASS |
| Eigenvalue 10 | -8.661190000000000e-01 | -8.661180000000001e-01 | 4.330000000000000e-05 | -9.999999999177334e-07 | 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) | 4.346176855000000e+00 | 4.346177006000000e+00 | 1.990000000000000e-07 | -1.509999991711197e-07 | PASS |
| Stress (22) | 2.160889341000000e+00 | 2.160889398000000e+00 | 4.570000000000000e-08 | -5.700000027530905e-08 | FAIL |
| Force 1 (x) | -4.928669860000000e-01 | -4.928674200000000e-01 | 3.180000000000000e-07 | 4.339999999936062e-07 | FAIL |
| Force 1 (y) | 4.725989630000000e-10 | -8.650733380000000e-10 | 1.460000000000000e-09 | 1.337672301000000e-09 | PASS |
| Force 1 (z) | 1.245965710000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | 1.245965710000000e-14 | PASS |
| Force 2 (x) | 4.928668670000000e-01 | 4.928675500000000e-01 | 5.200000000000000e-07 | -6.830000000013214e-07 | FAIL |
| Force 2 (y) | 3.852070560000000e-10 | -6.961705660000001e-10 | 1.180000000000000e-09 | 1.081377622000000e-09 | PASS |
| Force 2 (z) | 7.430029980000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | 7.430029980000000e-14 | PASS |
| Force 3 (x) | -4.928667240000000e-01 | -4.928667630000000e-01 | 1.690000000000000e-07 | 3.900000000722770e-08 | PASS |
| Force 3 (y) | -9.909032149999999e-10 | 2.112557240000000e-09 | 3.390000000000000e-09 | -3.103460455000000e-09 | PASS |
| Force 3 (z) | -6.415914520000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | -6.415914520000000e-14 | PASS |
| Force 4 (x) | 4.928668430000000e-01 | 4.928666100000000e-01 | 2.460000000000000e-07 | 2.330000000161370e-07 | PASS |
| Force 4 (y) | 1.330971960000000e-10 | -5.615744520000000e-10 | 7.660000000000000e-10 | 6.946716480000001e-10 | PASS |
| Force 4 (z) | -2.260081170000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | -2.260081170000000e-14 | PASS |