Input 30-stress.03-par_kpoints.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 0.000000000000000e+00 | 1.000000000000000e+00 | 9.680000000000001e-12 | -1.000000000000000e+00 | FAIL |
| Pressure (H/b^3) | -1.288262390000000e-01 | 7.843762630000000e-04 | 3.920000000000000e-11 | -1.296106152630000e-01 | FAIL |
| Pressure (GPa) | -3.790200197490000e+03 | 2.307715482000000e+01 | 1.150000000000000e-07 | -3.813277352310000e+03 | FAIL |
| Kinetic stress (11) | 3.812618184000000e-02 | 1.181860531000000e-02 | 5.909999999999999e-11 | 2.630757653000000e-02 | FAIL |
| Kinetic stress (12) | -9.789763214999999e-04 | -1.067385349000000e-07 | 5.340000000000000e-16 | -9.788695829650999e-04 | FAIL |
| Kinetic stress (13) | -2.936021706000000e-04 | -5.144835965000000e-05 | 2.570000000000000e-13 | -2.421538109500000e-04 | FAIL |
| Kinetic stress (21) | -9.789763214999999e-04 | -1.067385349000000e-07 | 5.340000000000000e-16 | -9.788695829650999e-04 | FAIL |
| Kinetic stress (22) | 3.940563061000000e-02 | 1.326567953000000e-02 | 6.630000000000001e-11 | 2.613995108000000e-02 | FAIL |
| Kinetic stress (23) | 2.654129260000000e-04 | 1.219675495000000e-04 | 6.100000000000000e-13 | 1.434453765000000e-04 | FAIL |
| Kinetic stress (31) | -2.936021706000000e-04 | -5.144835965000000e-05 | 2.570000000000000e-13 | -2.421538109500000e-04 | FAIL |
| Kinetic stress (32) | 2.654129260000000e-04 | 1.219675495000000e-04 | 6.100000000000000e-13 | 1.434453765000000e-04 | FAIL |
| Kinetic stress (33) | 3.954798899000000e-02 | 1.316742167000000e-02 | 1.320000000000000e-16 | 2.638056732000000e-02 | FAIL |
| Hartree stress (11) | 1.109043159000000e-02 | 7.577650564000000e-04 | 3.790000000000000e-12 | 1.033266653360000e-02 | FAIL |
| Hartree stress (12) | 8.140333146000000e-05 | 1.320122201000000e-04 | 6.600000000000000e-13 | -5.060888864000001e-05 | FAIL |
| Hartree stress (13) | -9.535384857000001e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -8.614496675600000e-04 | FAIL |
| Hartree stress (21) | 8.140333146000000e-05 | 1.320122201000000e-04 | 6.600000000000000e-13 | -5.060888864000001e-05 | FAIL |
| Hartree stress (22) | 1.083417219000000e-02 | 9.724327410000000e-04 | 4.860000000000000e-11 | 9.861739449000000e-03 | FAIL |
| Hartree stress (23) | 7.054133823000000e-04 | 1.799918595000000e-04 | 1.800000000000000e-18 | 5.254215228000000e-04 | FAIL |
| Hartree stress (31) | -9.535384857000001e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -8.614496675600000e-04 | FAIL |
| Hartree stress (32) | 7.054133823000000e-04 | 1.799918595000000e-04 | 1.800000000000000e-18 | 5.254215228000000e-04 | FAIL |
| Hartree stress (33) | 1.063178550000000e-02 | 8.819739528000000e-04 | 4.410000000000000e-12 | 9.749811547199999e-03 | FAIL |
| XC stress (11) | -6.283806752000000e-03 | -4.919494664000000e-03 | 2.460000000000000e-11 | -1.364312088000000e-03 | FAIL |
| XC stress (12) | 8.264583333000000e-05 | -1.419618416000000e-05 | 7.100000000000000e-14 | 9.684201749000000e-05 | FAIL |
| XC stress (13) | 2.044238112000000e-05 | 8.311047085000001e-06 | 4.160000000000000e-14 | 1.213133403500000e-05 | FAIL |
| XC stress (21) | 8.264583333000000e-05 | -1.419618416000000e-05 | 7.100000000000000e-14 | 9.684201749000000e-05 | FAIL |
| XC stress (22) | -6.336399174000000e-03 | -4.949842679000000e-03 | 2.470000000000000e-11 | -1.386556495000000e-03 | FAIL |
| XC stress (23) | -1.745809071000000e-05 | -2.466539646000000e-05 | 1.230000000000000e-13 | 7.207305750000002e-06 | FAIL |
| XC stress (31) | 2.044238112000000e-05 | 8.311047085000001e-06 | 4.160000000000000e-14 | 1.213133403500000e-05 | FAIL |
| XC stress (32) | -1.745809071000000e-05 | -2.466539646000000e-05 | 1.230000000000000e-13 | 7.207305750000002e-06 | FAIL |
| XC stress (33) | -6.436190402000000e-03 | -4.934135112000000e-03 | 2.470000000000000e-11 | -1.502055290000000e-03 | FAIL |
| Ion-ion stress (11) | -1.091810039000000e-02 | -1.649667662000000e-02 | 8.250000000000000e-11 | 5.578576230000002e-03 | FAIL |
| Ion-ion stress (12) | 7.472372819000000e-04 | 1.129036311000000e-03 | 5.650000000000000e-12 | -3.817990291000000e-04 | FAIL |
| Ion-ion stress (13) | -3.534437813000000e-04 | -5.340350016999999e-04 | 2.670000000000000e-12 | 1.805912203999999e-04 | FAIL |
| Ion-ion stress (21) | 7.472372819000000e-04 | 1.129036311000000e-03 | 5.650000000000000e-12 | -3.817990291000000e-04 | FAIL |
| Ion-ion stress (22) | -1.017300520000000e-02 | -1.537087689000000e-02 | 7.690000000000000e-16 | 5.197871690000000e-03 | FAIL |
| Ion-ion stress (23) | 1.140144493000000e-03 | 1.722698484000000e-03 | 8.610000000000000e-12 | -5.825539910000001e-04 | FAIL |
| Ion-ion stress (31) | -3.534437813000000e-04 | -5.340350016999999e-04 | 2.670000000000000e-12 | 1.805912203999999e-04 | FAIL |
| Ion-ion stress (32) | 1.140144493000000e-03 | 1.722698484000000e-03 | 8.610000000000000e-12 | -5.825539910000001e-04 | FAIL |
| Ion-ion stress (33) | -1.051099539000000e-02 | -1.588156233000000e-02 | 7.940000000000000e-11 | 5.370566939999998e-03 | FAIL |
| Stress (11) | 1.237538634000000e-01 | 1.674271470000000e-04 | 8.369999999999999e-12 | 1.235864362530000e-01 | FAIL |
| Stress (12) | -6.499329815000000e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | -3.426132001000000e-04 | FAIL |
| Stress (13) | 3.300437271000000e-04 | 7.451729901000001e-05 | 3.730000000000000e-13 | 2.555264280900000e-04 | FAIL |
| Stress (21) | -6.499329815000000e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | -3.426132001000000e-04 | FAIL |
| Stress (22) | 1.287205322000000e-01 | -1.351733256000000e-03 | 6.760000000000000e-12 | 1.300722654560000e-01 | FAIL |
| Stress (23) | 1.828559104000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 7.342070584999999e-04 | FAIL |
| Stress (31) | 3.300437271000000e-04 | 7.451729901000001e-05 | 3.730000000000000e-13 | 2.555264280900000e-04 | FAIL |
| Stress (32) | 1.828559104000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 7.342070584999999e-04 | FAIL |
| Stress (33) | 1.340043223000000e-01 | -1.168822681000000e-03 | 5.840000000000000e-12 | 1.351731449810000e-01 | FAIL |