Input 30-stress.02-gamma_point.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Pressure (H/b^3) | 5.662474610000000e-04 | 5.662478850000000e-04 | 2.830000000000000e-11 | -4.240000000405031e-10 | FAIL |
| Pressure (GPa) | 1.665958154000000e+01 | 1.665959420000000e+01 | 8.330000000000000e-07 | -1.265999999944256e-05 | FAIL |
| Kinetic stress (11) | 9.361438394999999e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -2.010000013652480e-10 | FAIL |
| Kinetic stress (12) | 3.187379138000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | 3.188956404095000e-12 | FAIL |
| Kinetic stress (13) | 5.439780640000000e-13 | -8.541147970000002e-16 | 5.350000000000000e-15 | 5.448321787970000e-13 | FAIL |
| Kinetic stress (21) | 3.187379138000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | 3.188956404095000e-12 | FAIL |
| Kinetic stress (22) | 9.361438436000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -1.600000010953950e-10 | FAIL |
| Kinetic stress (23) | 1.062375334000000e-12 | -4.920391895000000e-16 | 6.550000000000000e-15 | 1.062867373189500e-12 | FAIL |
| Kinetic stress (31) | 5.439780640000000e-13 | -8.541147970000002e-16 | 5.350000000000000e-15 | 5.448321787970000e-13 | FAIL |
| Kinetic stress (32) | 1.062375334000000e-12 | -4.920391895000000e-16 | 6.550000000000000e-15 | 1.062867373189500e-12 | FAIL |
| Kinetic stress (33) | 9.361438425000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -1.710000006177603e-10 | FAIL |
| Hartree stress (11) | 8.859962464000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -4.600000003303351e-11 | FAIL |
| Hartree stress (12) | 2.357807029000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.357807029000000e-19 | PASS |
| Hartree stress (13) | 2.650462235000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.650462235000000e-20 | PASS |
| Hartree stress (21) | 2.357807029000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.357807029000000e-19 | PASS |
| Hartree stress (22) | 8.859962464000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -4.600000003303351e-11 | FAIL |
| Hartree stress (23) | -1.463276025000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.463276025000000e-20 | PASS |
| Hartree stress (31) | 2.650462235000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.650462235000000e-20 | PASS |
| Hartree stress (32) | -1.463276025000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.463276025000000e-20 | PASS |
| Hartree stress (33) | 8.859962464000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -4.600000003303351e-11 | FAIL |
| XC stress (11) | -3.734425461000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 1.899999992407975e-11 | PASS |
| XC stress (12) | 2.055431326000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.055431326000000e-20 | PASS |
| XC stress (13) | 3.443210106000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.443210106000000e-20 | PASS |
| XC stress (21) | 2.055431326000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.055431326000000e-20 | PASS |
| XC stress (22) | -3.734425461000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 1.899999992407975e-11 | PASS |
| XC stress (23) | -4.695760077000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.695760077000000e-20 | PASS |
| XC stress (31) | 3.443210106000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.443210106000000e-20 | PASS |
| XC stress (32) | -4.695760077000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.695760077000000e-20 | PASS |
| XC stress (33) | -3.734425461000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 1.899999992407975e-11 | PASS |
| Ion-ion stress (11) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (12) | -3.027589048000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -3.027589048000000e-19 | PASS |
| Ion-ion stress (13) | 1.566172853000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.566172853000000e-19 | PASS |
| Ion-ion stress (21) | -3.027741915000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -3.027741915000000e-19 | PASS |
| Ion-ion stress (22) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (23) | 1.907308227000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.907308227000000e-19 | PASS |
| Ion-ion stress (31) | 1.566156241000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.566156241000000e-19 | PASS |
| Ion-ion stress (32) | 1.907172239000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.907172239000000e-19 | PASS |
| Ion-ion stress (33) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Stress (11) | -5.662474247000000e-04 | -5.662478856000000e-04 | 8.850000000000000e-12 | 4.609000000231622e-10 | FAIL |
| Stress (12) | -8.839101479999999e-12 | 9.677328992000001e-16 | 1.060000000000000e-15 | -8.840069212899200e-12 | FAIL |
| Stress (13) | -1.388355771000000e-13 | 1.702185288000000e-15 | 1.030000000000000e-14 | -1.405377623880000e-13 | FAIL |
| Stress (21) | -8.839101479999999e-12 | 9.677329061999999e-16 | 1.060000000000000e-15 | -8.840069212906198e-12 | FAIL |
| Stress (22) | -5.662474828000000e-04 | -5.662478852000001e-04 | 9.570000000000001e-12 | 4.024000000400763e-10 | FAIL |
| Stress (23) | -1.181037244000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | -1.182211242455000e-12 | FAIL |
| Stress (31) | -1.388355771000000e-13 | 1.702185288000000e-15 | 1.030000000000000e-14 | -1.405377623880000e-13 | FAIL |
| Stress (32) | -1.181037244000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | -1.182211242455000e-12 | FAIL |
| Stress (33) | -5.662474753000000e-04 | -5.662478851000000e-04 | 9.680000000000001e-12 | 4.098000000321914e-10 | FAIL |