Input 30-stress.03-par_kpoints.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run intel_autotools: [intel2023a-serial]
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) | -1.293065820000000e-01 | 7.843762630000000e-04 | 3.920000000000000e-11 | -1.300909582630000e-01 | FAIL |
| Pressure (GPa) | -3.804332377150000e+03 | 2.307715482000000e+01 | 1.150000000000000e-07 | -3.827409531970000e+03 | FAIL |
| Kinetic stress (11) | 3.784638727000000e-02 | 1.181860531000000e-02 | 5.909999999999999e-11 | 2.602778196000000e-02 | FAIL |
| Kinetic stress (12) | 2.020064644000000e-03 | -1.067385349000000e-07 | 5.340000000000000e-16 | 2.020171382534900e-03 | FAIL |
| Kinetic stress (13) | -1.965623590000000e-03 | -5.144835965000000e-05 | 2.570000000000000e-13 | -1.914175230350000e-03 | FAIL |
| Kinetic stress (21) | 2.020064644000000e-03 | -1.067385349000000e-07 | 5.340000000000000e-16 | 2.020171382534900e-03 | FAIL |
| Kinetic stress (22) | 3.903615303000000e-02 | 1.326567953000000e-02 | 6.630000000000001e-11 | 2.577047350000000e-02 | FAIL |
| Kinetic stress (23) | 2.179420817000000e-03 | 1.219675495000000e-04 | 6.100000000000000e-13 | 2.057453267500000e-03 | FAIL |
| Kinetic stress (31) | -1.965623590000000e-03 | -5.144835965000000e-05 | 2.570000000000000e-13 | -1.914175230350000e-03 | FAIL |
| Kinetic stress (32) | 2.179420817000000e-03 | 1.219675495000000e-04 | 6.100000000000000e-13 | 2.057453267500000e-03 | FAIL |
| Kinetic stress (33) | 3.887560440000000e-02 | 1.316742167000000e-02 | 1.320000000000000e-16 | 2.570818273000000e-02 | FAIL |
| Hartree stress (11) | 9.163652603000000e-03 | 7.577650564000000e-04 | 3.790000000000000e-12 | 8.405887546600000e-03 | FAIL |
| Hartree stress (12) | 9.001201598000000e-04 | 1.320122201000000e-04 | 6.600000000000000e-13 | 7.681079397000000e-04 | FAIL |
| Hartree stress (13) | -8.153899711000000e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -7.233011529600000e-04 | FAIL |
| Hartree stress (21) | 9.001201598000000e-04 | 1.320122201000000e-04 | 6.600000000000000e-13 | 7.681079397000000e-04 | FAIL |
| Hartree stress (22) | 9.240267058000001e-03 | 9.724327410000000e-04 | 4.860000000000000e-11 | 8.267834317000001e-03 | FAIL |
| Hartree stress (23) | 1.579733728000000e-03 | 1.799918595000000e-04 | 1.800000000000000e-18 | 1.399741868500000e-03 | FAIL |
| Hartree stress (31) | -8.153899711000000e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -7.233011529600000e-04 | FAIL |
| Hartree stress (32) | 1.579733728000000e-03 | 1.799918595000000e-04 | 1.800000000000000e-18 | 1.399741868500000e-03 | FAIL |
| Hartree stress (33) | 9.180437515000001e-03 | 8.819739528000000e-04 | 4.410000000000000e-12 | 8.298463562200001e-03 | FAIL |
| XC stress (11) | -6.266963328000000e-03 | -4.919494664000000e-03 | 2.460000000000000e-11 | -1.347468664000000e-03 | FAIL |
| XC stress (12) | -1.639807105000000e-04 | -1.419618416000000e-05 | 7.100000000000000e-14 | -1.497845263400000e-04 | FAIL |
| XC stress (13) | 1.606965805000000e-04 | 8.311047085000001e-06 | 4.160000000000000e-14 | 1.523855334150000e-04 | FAIL |
| XC stress (21) | -1.639807105000000e-04 | -1.419618416000000e-05 | 7.100000000000000e-14 | -1.497845263400000e-04 | FAIL |
| XC stress (22) | -6.431741571000000e-03 | -4.949842679000000e-03 | 2.470000000000000e-11 | -1.481898892000000e-03 | FAIL |
| XC stress (23) | -1.722913113000000e-04 | -2.466539646000000e-05 | 1.230000000000000e-13 | -1.476259148400000e-04 | FAIL |
| XC stress (31) | 1.606965805000000e-04 | 8.311047085000001e-06 | 4.160000000000000e-14 | 1.523855334150000e-04 | FAIL |
| XC stress (32) | -1.722913113000000e-04 | -2.466539646000000e-05 | 1.230000000000000e-13 | -1.476259148400000e-04 | FAIL |
| XC stress (33) | -6.391913227000000e-03 | -4.934135112000000e-03 | 2.470000000000000e-11 | -1.457778115000001e-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) | 1.250326950000000e-01 | 1.674271470000000e-04 | 8.369999999999999e-12 | 1.248652678530000e-01 | FAIL |
| Stress (12) | 7.799950164000000e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | 1.087314797800000e-03 | FAIL |
| Stress (13) | -7.501875127000000e-04 | 7.451729901000001e-05 | 3.730000000000000e-13 | -8.247048117100000e-04 | FAIL |
| Stress (21) | 7.799950164000000e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | 1.087314797800000e-03 | FAIL |
| Stress (22) | 1.299977749000000e-01 | -1.351733256000000e-03 | 6.760000000000000e-12 | 1.313495081560000e-01 | FAIL |
| Stress (23) | 5.402072356000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 1.091558383700000e-03 | FAIL |
| Stress (31) | -7.501875127000000e-04 | 7.451729901000001e-05 | 3.730000000000000e-13 | -8.247048117100000e-04 | FAIL |
| Stress (32) | 5.402072356000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 1.091558383700000e-03 | FAIL |
| Stress (33) | 1.328892764000000e-01 | -1.168822681000000e-03 | 5.840000000000000e-12 | 1.340580990810000e-01 | FAIL |