Input 30-stress.02-gamma_point.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss_mpi_debug_autotools: [foss2023a-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) | 5.662473770000000e-04 | 5.662478850000000e-04 | 2.830000000000000e-11 | -5.080000000301163e-10 | FAIL |
| Pressure (GPa) | 1.665957907000000e+01 | 1.665959420000000e+01 | 8.330000000000000e-07 | -1.513000000130660e-05 | FAIL |
| Kinetic stress (11) | 9.361438381000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -2.150000004419450e-10 | FAIL |
| Kinetic stress (12) | -2.835214286000000e-13 | -1.577266095000000e-15 | 1.740000000000000e-15 | -2.819441625050000e-13 | FAIL |
| Kinetic stress (13) | 1.664583776000000e-12 | -8.541147970000002e-16 | 5.350000000000000e-15 | 1.665437890797000e-12 | FAIL |
| Kinetic stress (21) | -2.835214286000000e-13 | -1.577266095000000e-15 | 1.740000000000000e-15 | -2.819441625050000e-13 | FAIL |
| Kinetic stress (22) | 9.361438367000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -2.290000012533655e-10 | FAIL |
| Kinetic stress (23) | -6.962938698000000e-13 | -4.920391895000000e-16 | 6.550000000000000e-15 | -6.958018306105000e-13 | FAIL |
| Kinetic stress (31) | 1.664583776000000e-12 | -8.541147970000002e-16 | 5.350000000000000e-15 | 1.665437890797000e-12 | FAIL |
| Kinetic stress (32) | -6.962938698000000e-13 | -4.920391895000000e-16 | 6.550000000000000e-15 | -6.958018306105000e-13 | FAIL |
| Kinetic stress (33) | 9.361438373000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -2.230000004099786e-10 | FAIL |
| Hartree stress (11) | 8.859962236000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -6.880000009371751e-11 | FAIL |
| Hartree stress (12) | -1.325231117000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.325231117000000e-19 | PASS |
| Hartree stress (13) | -1.656538897000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.656538897000000e-20 | PASS |
| Hartree stress (21) | -1.325231117000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.325231117000000e-19 | PASS |
| Hartree stress (22) | 8.859962236000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -6.880000009371751e-11 | FAIL |
| Hartree stress (23) | 3.451122701000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.451122701000000e-20 | PASS |
| Hartree stress (31) | -1.656538897000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.656538897000000e-20 | PASS |
| Hartree stress (32) | 3.451122701000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.451122701000000e-20 | PASS |
| Hartree stress (33) | 8.859962236000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -6.880000009371751e-11 | FAIL |
| XC stress (11) | -3.734425443000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 3.699999985215530e-11 | PASS |
| XC stress (12) | 1.732245905000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.732245905000000e-20 | PASS |
| XC stress (13) | 1.709947762000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.709947762000000e-21 | PASS |
| XC stress (21) | 1.732245905000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.732245905000000e-20 | PASS |
| XC stress (22) | -3.734425443000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 3.699999985215530e-11 | PASS |
| XC stress (23) | 4.291704186000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 4.291704186000000e-21 | PASS |
| XC stress (31) | 1.709947762000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.709947762000000e-21 | PASS |
| XC stress (32) | 4.291704186000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 4.291704186000000e-21 | PASS |
| XC stress (33) | -3.734425443000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 3.699999985215530e-11 | PASS |
| Ion-ion stress (11) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (12) | -4.559343973000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.559343973000000e-19 | PASS |
| Ion-ion stress (13) | 5.974689174000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 5.974689174000000e-20 | PASS |
| Ion-ion stress (21) | -4.559479503000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.559479503000000e-19 | PASS |
| Ion-ion stress (22) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (23) | -1.303989486000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.303989486000000e-19 | PASS |
| Ion-ion stress (31) | 5.974520406000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 5.974520406000000e-20 | PASS |
| Ion-ion stress (32) | -1.303989023000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.303989023000000e-19 | PASS |
| Ion-ion stress (33) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Stress (11) | -5.662473932000000e-04 | -5.662478856000000e-04 | 8.850000000000000e-12 | 4.924000000057147e-10 | FAIL |
| Stress (12) | -1.388489124000000e-13 | 9.677328992000001e-16 | 1.060000000000000e-15 | -1.398166452992000e-13 | FAIL |
| Stress (13) | -2.243515803000000e-13 | 1.702185288000000e-15 | 1.030000000000000e-14 | -2.260537655880000e-13 | FAIL |
| Stress (21) | -1.388489124000000e-13 | 9.677329061999999e-16 | 1.060000000000000e-15 | -1.398166453062000e-13 | FAIL |
| Stress (22) | -5.662473624000000e-04 | -5.662478852000001e-04 | 9.570000000000001e-12 | 5.228000001227667e-10 | FAIL |
| Stress (23) | 1.609591766000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | 1.608417767545000e-12 | FAIL |
| Stress (31) | -2.243515803000000e-13 | 1.702185288000000e-15 | 1.030000000000000e-14 | -2.260537655880000e-13 | FAIL |
| Stress (32) | 1.609591766000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | 1.608417767545000e-12 | FAIL |
| Stress (33) | -5.662473747000000e-04 | -5.662478851000000e-04 | 9.680000000000001e-12 | 5.104000000422104e-10 | FAIL |