Input 30-stress.03-par_kpoints.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss_cmake: [foss2022a-serial, foss-full]
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) | -1.296147080000000e-01 | 7.843762630000000e-04 | 3.920000000000000e-11 | -1.303990842630000e-01 | FAIL |
| Pressure (GPa) | -3.813397760390000e+03 | 2.307715482000000e+01 | 1.150000000000000e-07 | -3.836474915210000e+03 | FAIL |
| Kinetic stress (11) | 3.914929858000000e-02 | 1.181860531000000e-02 | 5.909999999999999e-11 | 2.733069327000000e-02 | FAIL |
| Kinetic stress (12) | -8.605316577000000e-06 | -1.067385349000000e-07 | 5.340000000000000e-16 | -8.498578042100001e-06 | FAIL |
| Kinetic stress (13) | 2.348007197000000e-07 | -5.144835965000000e-05 | 2.570000000000000e-13 | 5.168316036970000e-05 | FAIL |
| Kinetic stress (21) | -8.605316577000000e-06 | -1.067385349000000e-07 | 5.340000000000000e-16 | -8.498578042100001e-06 | FAIL |
| Kinetic stress (22) | 4.029918508000000e-02 | 1.326567953000000e-02 | 6.630000000000001e-11 | 2.703350555000000e-02 | FAIL |
| Kinetic stress (23) | -2.554865763000000e-05 | 1.219675495000000e-04 | 6.100000000000000e-13 | -1.475162071300000e-04 | FAIL |
| Kinetic stress (31) | 2.348007197000000e-07 | -5.144835965000000e-05 | 2.570000000000000e-13 | 5.168316036970000e-05 | FAIL |
| Kinetic stress (32) | -2.554865763000000e-05 | 1.219675495000000e-04 | 6.100000000000000e-13 | -1.475162071300000e-04 | FAIL |
| Kinetic stress (33) | 3.983180887000000e-02 | 1.316742167000000e-02 | 1.320000000000000e-16 | 2.666438720000000e-02 | FAIL |
| Hartree stress (11) | 1.159325135000000e-02 | 7.577650564000000e-04 | 3.790000000000000e-12 | 1.083548629360000e-02 | FAIL |
| Hartree stress (12) | 3.345597915000000e-04 | 1.320122201000000e-04 | 6.600000000000000e-13 | 2.025475714000000e-04 | FAIL |
| Hartree stress (13) | -2.923436859000000e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -2.002548677600000e-04 | FAIL |
| Hartree stress (21) | 3.345597915000000e-04 | 1.320122201000000e-04 | 6.600000000000000e-13 | 2.025475714000000e-04 | FAIL |
| Hartree stress (22) | 1.252093089000000e-02 | 9.724327410000000e-04 | 4.860000000000000e-11 | 1.154849814900000e-02 | FAIL |
| Hartree stress (23) | 8.285525806000000e-04 | 1.799918595000000e-04 | 1.800000000000000e-18 | 6.485607211000001e-04 | FAIL |
| Hartree stress (31) | -2.923436859000000e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -2.002548677600000e-04 | FAIL |
| Hartree stress (32) | 8.285525806000000e-04 | 1.799918595000000e-04 | 1.800000000000000e-18 | 6.485607211000001e-04 | FAIL |
| Hartree stress (33) | 1.196869694000000e-02 | 8.819739528000000e-04 | 4.410000000000000e-12 | 1.108672298720000e-02 | FAIL |
| XC stress (11) | -6.267693309000000e-03 | -4.919494664000000e-03 | 2.460000000000000e-11 | -1.348198645000000e-03 | FAIL |
| XC stress (12) | -1.661486006000000e-06 | -1.419618416000000e-05 | 7.100000000000000e-14 | 1.253469815400000e-05 | FAIL |
| XC stress (13) | 1.232892330000000e-06 | 8.311047085000001e-06 | 4.160000000000000e-14 | -7.078154755000001e-06 | FAIL |
| XC stress (21) | -1.661486006000000e-06 | -1.419618416000000e-05 | 7.100000000000000e-14 | 1.253469815400000e-05 | FAIL |
| XC stress (22) | -6.313081324000000e-03 | -4.949842679000000e-03 | 2.470000000000000e-11 | -1.363238645000001e-03 | FAIL |
| XC stress (23) | -4.476539651000000e-06 | -2.466539646000000e-05 | 1.230000000000000e-13 | 2.018885680900000e-05 | FAIL |
| XC stress (31) | 1.232892330000000e-06 | 8.311047085000001e-06 | 4.160000000000000e-14 | -7.078154755000001e-06 | FAIL |
| XC stress (32) | -4.476539651000000e-06 | -2.466539646000000e-05 | 1.230000000000000e-13 | 2.018885680900000e-05 | FAIL |
| XC stress (33) | -6.410950779000000e-03 | -4.934135112000000e-03 | 2.470000000000000e-11 | -1.476815667000001e-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) | 1.260818188000000e-01 | 1.674271470000000e-04 | 8.369999999999999e-12 | 1.259143916530000e-01 | FAIL |
| Stress (12) | 1.556896272000000e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | 4.630094086000000e-04 | FAIL |
| Stress (13) | -9.891669415000000e-05 | 7.451729901000001e-05 | 3.730000000000000e-13 | -1.734339931600000e-04 | FAIL |
| Stress (21) | 1.556896272000000e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | 4.630094086000000e-04 | FAIL |
| Stress (22) | 1.295702945000000e-01 | -1.351733256000000e-03 | 6.760000000000000e-12 | 1.309220277560000e-01 | FAIL |
| Stress (23) | -1.552595286000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 3.960916195000000e-04 | FAIL |
| Stress (31) | -9.891669415000000e-05 | 7.451729901000001e-05 | 3.730000000000000e-13 | -1.734339931600000e-04 | FAIL |
| Stress (32) | -1.552595286000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 3.960916195000000e-04 | FAIL |
| Stress (33) | 1.331920111000000e-01 | -1.168822681000000e-03 | 5.840000000000000e-12 | 1.343608337810000e-01 | FAIL |