Input 12-boron_nitride.01-gs.inp
Commits >
Commit 61d12a07bb2f18211cbe349e5d87c7e10e0bf297 >
Run intel_omp_autotools: [intel2023a-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 | -7.004666253600000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | 6.590000111827976e-06 | PASS |
Free energy | -7.004666253600000e+02 | -7.004666319500001e+02 | 1.720000000000000e-05 | 6.590000111827976e-06 | PASS |
Ion-ion energy | -1.086638361520000e+03 | -1.086638361520000e+03 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
Eigenvalues sum | -1.989878929800000e+02 | -1.989878955200000e+02 | 9.799999999999999e-06 | 2.540000025419431e-06 | PASS |
Hartree energy | -5.236158349200000e+02 | -5.236158307700000e+02 | 7.780000000000000e-06 | -4.149999995206599e-06 | PASS |
Exchange energy | -1.749451071900000e+02 | -1.749451075800000e+02 | 1.010000000000000e-06 | 3.900000251633173e-07 | PASS |
Correlation energy | -2.425818495000000e+01 | -2.425818494000000e+01 | 1.210000000000000e-07 | -1.000000082740371e-08 | PASS |
Kinetic energy | 5.188810480100000e+02 | 5.188810514700000e+02 | 8.860000000000000e-06 | -3.460000016275444e-06 | PASS |
External energy | 5.901098002400000e+02 | 5.940000000000000e+02 | 2.970000000000000e+01 | -3.890199759999973e+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) | 4.346176990000000e+00 | 4.346177006000000e+00 | 1.990000000000000e-07 | -1.599999954748910e-08 | PASS |
Stress (22) | 2.160889401000000e+00 | 2.160889398000000e+00 | 4.570000000000000e-08 | 2.999999804131903e-09 | PASS |
Force 1 (x) | -4.928666400000000e-01 | -4.928665800000000e-01 | 2.460000000000000e-07 | -6.000000002392980e-08 | PASS |
Force 1 (y) | -1.667570400000000e-09 | -8.650733380000000e-10 | 1.460000000000000e-09 | -8.024970620000000e-10 | PASS |
Force 1 (z) | -5.502394470000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | -5.502394470000000e-14 | PASS |
Force 2 (x) | 4.928666210000000e-01 | 4.928666890000000e-01 | 2.670000000000000e-07 | -6.800000001971895e-08 | PASS |
Force 2 (y) | -1.345813480000000e-09 | -6.961705660000001e-10 | 1.180000000000000e-09 | -6.496429139999999e-10 | PASS |
Force 2 (z) | 5.709990450000001e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | 5.709990450000001e-14 | PASS |
Force 3 (x) | -4.928659230000000e-01 | -4.928658200000000e-01 | 2.460000000000000e-07 | -1.029999999735409e-07 | PASS |
Force 3 (y) | 4.085275210000000e-09 | 2.112557240000000e-09 | 3.390000000000000e-09 | 1.972717970000000e-09 | PASS |
Force 3 (z) | 1.305506010000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | 1.305506010000000e-14 | PASS |
Force 4 (x) | 4.928659420000000e-01 | 4.928657100000000e-01 | 2.910000000000000e-07 | 2.319999999889077e-07 | PASS |
Force 4 (y) | -1.071891330000000e-09 | -5.615744520000000e-10 | 7.660000000000000e-10 | -5.103168780000000e-10 | PASS |
Force 4 (z) | -1.513102000000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | -1.513102000000000e-14 | PASS |