Input 30-stress.02-gamma_point.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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) | 5.662478100000000e-04 | 5.662478850000000e-04 | 2.830000000000000e-11 | -7.500000002557544e-11 | FAIL |
| Pressure (GPa) | 1.665959181000000e+01 | 1.665959420000000e+01 | 8.330000000000000e-07 | -2.390000002350234e-06 | FAIL |
| Kinetic stress (11) | 9.361438595000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -1.000000429685066e-12 | PASS |
| Kinetic stress (12) | 1.598243232000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | 1.599820498095000e-12 | FAIL |
| Kinetic stress (13) | 6.718406387000000e-13 | -8.541147970000002e-16 | 5.350000000000000e-15 | 6.726947534970000e-13 | FAIL |
| Kinetic stress (21) | 1.598243232000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | 1.599820498095000e-12 | FAIL |
| Kinetic stress (22) | 9.361438600000001e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | 3.999999984016789e-12 | PASS |
| Kinetic stress (23) | -6.908629146000000e-12 | -4.920391895000000e-16 | 6.550000000000000e-15 | -6.908137106810500e-12 | FAIL |
| Kinetic stress (31) | 6.718406387000000e-13 | -8.541147970000002e-16 | 5.350000000000000e-15 | 6.726947534970000e-13 | FAIL |
| Kinetic stress (32) | -6.908629146000000e-12 | -4.920391895000000e-16 | 6.550000000000000e-15 | -6.908137106810500e-12 | FAIL |
| Kinetic stress (33) | 9.361438623000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | 2.699999945843246e-11 | PASS |
| Hartree stress (11) | 8.859963040000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 1.159999993196464e-11 | FAIL |
| Hartree stress (12) | -5.299859474000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -5.299859474000000e-20 | PASS |
| Hartree stress (13) | 4.267678470000000e-22 | 0.000000000000000e+00 | 1.000000000000000e-15 | 4.267678470000000e-22 | PASS |
| Hartree stress (21) | -5.299859474000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -5.299859474000000e-20 | PASS |
| Hartree stress (22) | 8.859963040000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 1.159999993196464e-11 | FAIL |
| Hartree stress (23) | -8.619794015000001e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -8.619794015000001e-21 | PASS |
| Hartree stress (31) | 4.267678470000000e-22 | 0.000000000000000e+00 | 1.000000000000000e-15 | 4.267678470000000e-22 | PASS |
| Hartree stress (32) | -8.619794015000001e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -8.619794015000001e-21 | PASS |
| Hartree stress (33) | 8.859963040000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 1.159999993196464e-11 | FAIL |
| XC stress (11) | -3.734425484000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -3.999999984016789e-12 | PASS |
| XC stress (12) | -7.458730979000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -7.458730979000000e-20 | PASS |
| XC stress (13) | -3.463647330000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -3.463647330000000e-21 | PASS |
| XC stress (21) | -7.458730979000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -7.458730979000000e-20 | PASS |
| XC stress (22) | -3.734425484000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -3.999999984016789e-12 | PASS |
| XC stress (23) | 1.759655635000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.759655635000000e-20 | PASS |
| XC stress (31) | -3.463647330000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -3.463647330000000e-21 | PASS |
| XC stress (32) | 1.759655635000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.759655635000000e-20 | PASS |
| XC stress (33) | -3.734425484000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -3.999999984016789e-12 | PASS |
| Ion-ion stress (11) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (12) | -4.451112881000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.451112881000000e-19 | PASS |
| Ion-ion stress (13) | 6.623349638000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 6.623349638000000e-20 | PASS |
| Ion-ion stress (21) | -4.451248145000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.451248145000000e-19 | PASS |
| Ion-ion stress (22) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (23) | -1.229906970000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.229906970000000e-19 | PASS |
| Ion-ion stress (31) | 6.623180208000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 6.623180208000000e-20 | PASS |
| Ion-ion stress (32) | -1.229906706000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.229906706000000e-19 | PASS |
| Ion-ion stress (33) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Stress (11) | -5.662478036000000e-04 | -5.662478856000000e-04 | 8.850000000000000e-12 | 8.199999999760482e-11 | FAIL |
| Stress (12) | -1.673304820000000e-12 | 9.677328992000001e-16 | 1.060000000000000e-15 | -1.674272552899200e-12 | FAIL |
| Stress (13) | -1.327932525000000e-12 | 1.702185288000000e-15 | 1.030000000000000e-14 | -1.329634710288000e-12 | FAIL |
| Stress (21) | -1.673304820000000e-12 | 9.677329061999999e-16 | 1.060000000000000e-15 | -1.674272552906200e-12 | FAIL |
| Stress (22) | -5.662477903000000e-04 | -5.662478852000001e-04 | 9.570000000000001e-12 | 9.490000007616323e-11 | FAIL |
| Stress (23) | 8.692140400000001e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | 8.690966401545001e-12 | FAIL |
| Stress (31) | -1.327932525000000e-12 | 1.702185288000000e-15 | 1.030000000000000e-14 | -1.329634710288000e-12 | FAIL |
| Stress (32) | 8.692140400000001e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | 8.690966401545001e-12 | FAIL |
| Stress (33) | -5.662478352000000e-04 | -5.662478851000000e-04 | 9.680000000000001e-12 | 4.990000003913392e-11 | FAIL |