Input 12-boron_nitride.01-gs.inp
Commits >
Commit bb686499811dbfe67b92ca3aeb5b2659998636fa >
Run GCI_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 | -7.004666155200000e+02 | -7.004666172100000e+02 | 1.590000000000000e-06 | 1.689999976406398e-06 | FAIL |
| Free energy | -7.004666155200000e+02 | -7.004666172100000e+02 | 1.590000000000000e-06 | 1.689999976406398e-06 | FAIL |
| Ion-ion energy | -1.086638361520000e+03 | -1.086638361520000e+03 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.989878869300000e+02 | -1.989878870700000e+02 | 4.620000000000000e-07 | 1.399999973727972e-07 | PASS |
| Hartree energy | -5.236158389500000e+02 | -5.236158373600000e+02 | 1.330000000000000e-06 | -1.590000010764925e-06 | FAIL |
| Exchange energy | -1.749451064700000e+02 | -1.749451067600000e+02 | 2.370000000000000e-07 | 2.899999742567161e-07 | FAIL |
| Correlation energy | -2.425818492000000e+01 | -2.425818494000000e+01 | 1.210000000000000e-07 | 1.999999810209374e-08 | PASS |
| Kinetic energy | 5.188810421900000e+02 | 5.188810440800000e+02 | 1.270000000000000e-06 | -1.890000021376181e-06 | FAIL |
| External energy | 5.901098093400000e+02 | 5.940000000000000e+02 | 2.970000000000000e+01 | -3.890190660000030e+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) | 5.585785578000000e-16 | 2.371270863000000e-16 | 1.500000000000000e-07 | 3.214514715000000e-16 | PASS |
| Stress (21) | 5.153664543000000e-16 | 1.939149828000000e-16 | 1.500000000000000e-07 | 3.214514715000000e-16 | PASS |
| Stress (11) | 4.346177256000000e+00 | 4.346177150000000e+00 | 2.170000000000000e-07 | 1.059999998886951e-07 | PASS |
| Stress (22) | 2.160889413000000e+00 | 2.160889428000000e+00 | 1.870000000000000e-08 | -1.499999990883794e-08 | PASS |
| Force 1 (x) | -4.928673790000000e-01 | -4.928675130000000e-01 | 3.100000000000000e-07 | 1.339999999849795e-07 | PASS |
| Force 1 (y) | -2.129531970000000e-09 | -2.189674890000000e-09 | 1.970000000000000e-11 | 6.014291999999994e-11 | FAIL |
| Force 1 (z) | 8.167515610000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | 8.167515610000000e-14 | PASS |
| Force 2 (x) | 4.928676170000000e-01 | 4.928676640000000e-01 | 3.710000000000000e-07 | -4.700000000301685e-08 | PASS |
| Force 2 (y) | -1.706022100000000e-09 | -1.772666940000000e-09 | 1.290000000000000e-11 | 6.664484000000015e-11 | FAIL |
| Force 2 (z) | -2.040011030000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | -2.040011030000000e-13 | PASS |
| Force 3 (x) | -4.928670060000000e-01 | -4.928668900000000e-01 | 2.460000000000000e-07 | -1.159999999944539e-07 | PASS |
| Force 3 (y) | 5.004004760000000e-09 | 5.206170440000000e-09 | 3.030000000000000e-11 | -2.021656799999993e-10 | FAIL |
| Force 3 (z) | 1.819068440000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | 1.819068440000000e-13 | PASS |
| Force 4 (x) | 4.928667690000000e-01 | 4.928666100000000e-01 | 2.460000000000000e-07 | 1.589999999995761e-07 | PASS |
| Force 4 (y) | -1.168450690000000e-09 | -1.238737890000000e-09 | 2.210000000000000e-11 | 7.028719999999991e-11 | FAIL |
| Force 4 (z) | -5.958089770000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | -5.958089770000000e-14 | PASS |