Input 30-stress.03-par_kpoints.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss_cmake: [foss2023a-mpi, foss-min-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) | -1.287310140000000e-01 | 7.843762630000000e-04 | 3.920000000000000e-11 | -1.295153902630000e-01 | FAIL |
| Pressure (GPa) | -3.787398575500000e+03 | 2.307715482000000e+01 | 1.150000000000000e-07 | -3.810475730320000e+03 | FAIL |
| Kinetic stress (11) | 3.777779518000000e-02 | 1.181860531000000e-02 | 5.909999999999999e-11 | 2.595918987000000e-02 | FAIL |
| Kinetic stress (12) | 1.722777492000000e-03 | -1.067385349000000e-07 | 5.340000000000000e-16 | 1.722884230534900e-03 | FAIL |
| Kinetic stress (13) | -6.968013110000000e-04 | -5.144835965000000e-05 | 2.570000000000000e-13 | -6.453529513499999e-04 | FAIL |
| Kinetic stress (21) | 1.722777492000000e-03 | -1.067385349000000e-07 | 5.340000000000000e-16 | 1.722884230534900e-03 | FAIL |
| Kinetic stress (22) | 3.870377434000000e-02 | 1.326567953000000e-02 | 6.630000000000001e-11 | 2.543809481000000e-02 | FAIL |
| Kinetic stress (23) | 6.654254521000000e-04 | 1.219675495000000e-04 | 6.100000000000000e-13 | 5.434579026000000e-04 | FAIL |
| Kinetic stress (31) | -6.968013110000000e-04 | -5.144835965000000e-05 | 2.570000000000000e-13 | -6.453529513499999e-04 | FAIL |
| Kinetic stress (32) | 6.654254521000000e-04 | 1.219675495000000e-04 | 6.100000000000000e-13 | 5.434579026000000e-04 | FAIL |
| Kinetic stress (33) | 3.945858408000000e-02 | 1.316742167000000e-02 | 1.320000000000000e-16 | 2.629116241000000e-02 | FAIL |
| Hartree stress (11) | 1.017487205000000e-02 | 7.577650564000000e-04 | 3.790000000000000e-12 | 9.417106993600001e-03 | FAIL |
| Hartree stress (12) | 2.167263699000000e-04 | 1.320122201000000e-04 | 6.600000000000000e-13 | 8.471414979999999e-05 | FAIL |
| Hartree stress (13) | -2.564550230000000e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -1.643662048600000e-04 | FAIL |
| Hartree stress (21) | 2.167263699000000e-04 | 1.320122201000000e-04 | 6.600000000000000e-13 | 8.471414979999999e-05 | FAIL |
| Hartree stress (22) | 1.079127717000000e-02 | 9.724327410000000e-04 | 4.860000000000000e-11 | 9.818844429000001e-03 | FAIL |
| Hartree stress (23) | 6.934690430000000e-04 | 1.799918595000000e-04 | 1.800000000000000e-18 | 5.134771834999999e-04 | FAIL |
| Hartree stress (31) | -2.564550230000000e-04 | -9.208881814000001e-05 | 4.600000000000000e-13 | -1.643662048600000e-04 | FAIL |
| Hartree stress (32) | 6.934690430000000e-04 | 1.799918595000000e-04 | 1.800000000000000e-18 | 5.134771834999999e-04 | FAIL |
| Hartree stress (33) | 9.460476605000000e-03 | 8.819739528000000e-04 | 4.410000000000000e-12 | 8.578502652200001e-03 | FAIL |
| XC stress (11) | -6.285672591000000e-03 | -4.919494664000000e-03 | 2.460000000000000e-11 | -1.366177927000000e-03 | FAIL |
| XC stress (12) | -1.504879644000000e-04 | -1.419618416000000e-05 | 7.100000000000000e-14 | -1.362917802400000e-04 | FAIL |
| XC stress (13) | 5.685452915000000e-05 | 8.311047085000001e-06 | 4.160000000000000e-14 | 4.854348206500001e-05 | FAIL |
| XC stress (21) | -1.504879644000000e-04 | -1.419618416000000e-05 | 7.100000000000000e-14 | -1.362917802400000e-04 | FAIL |
| XC stress (22) | -6.449698672000000e-03 | -4.949842679000000e-03 | 2.470000000000000e-11 | -1.499855993000000e-03 | FAIL |
| XC stress (23) | -5.639915224000000e-05 | -2.466539646000000e-05 | 1.230000000000000e-13 | -3.173375578000000e-05 | FAIL |
| XC stress (31) | 5.685452915000000e-05 | 8.311047085000001e-06 | 4.160000000000000e-14 | 4.854348206500001e-05 | FAIL |
| XC stress (32) | -5.639915224000000e-05 | -2.466539646000000e-05 | 1.230000000000000e-13 | -3.173375578000000e-05 | FAIL |
| XC stress (33) | -6.412977504000000e-03 | -4.934135112000000e-03 | 2.470000000000000e-11 | -1.478842392000000e-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) | 1.231395853000000e-01 | 1.674271470000000e-04 | 8.369999999999999e-12 | 1.229721581530000e-01 | FAIL |
| Stress (12) | 9.996425722000001e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | 1.306962353600000e-03 | FAIL |
| Stress (13) | -2.402408376000000e-04 | 7.451729901000001e-05 | 3.730000000000000e-13 | -3.147581366100000e-04 | FAIL |
| Stress (21) | 9.996425722000001e-04 | -3.073197814000000e-04 | 1.540000000000000e-12 | 1.306962353600000e-03 | FAIL |
| Stress (22) | 1.272396054000000e-01 | -1.351733256000000e-03 | 6.760000000000000e-12 | 1.285913386560000e-01 | FAIL |
| Stress (23) | 2.213535201000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 7.727046682000000e-04 | FAIL |
| Stress (31) | -2.402408376000000e-04 | 7.451729901000001e-05 | 3.730000000000000e-13 | -3.147581366100000e-04 | FAIL |
| Stress (32) | 2.213535201000000e-04 | -5.513511481000000e-04 | 2.760000000000000e-12 | 7.727046682000000e-04 | FAIL |
| Stress (33) | 1.358138516000000e-01 | -1.168822681000000e-03 | 5.840000000000000e-12 | 1.369826742810000e-01 | FAIL |