Input 30-stress.02-gamma_point.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss_cmake: [foss2022a-serial, foss-full]
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) | 5.662474980000000e-04 | 5.662478850000000e-04 | 2.830000000000000e-11 | -3.869999999715074e-10 | FAIL |
| Pressure (GPa) | 1.665958265000000e+01 | 1.665959420000000e+01 | 8.330000000000000e-07 | -1.154999999997131e-05 | FAIL |
| Kinetic stress (11) | 9.361438390000001e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -2.060000000442264e-10 | FAIL |
| Kinetic stress (12) | -1.179177644000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | -1.177600377905000e-12 | FAIL |
| Kinetic stress (13) | -2.156434475000000e-12 | -8.541147970000002e-16 | 5.350000000000000e-15 | -2.155580360203000e-12 | FAIL |
| Kinetic stress (21) | -1.179177644000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | -1.177600377905000e-12 | FAIL |
| Kinetic stress (22) | 9.361438457000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -1.390000007456260e-10 | FAIL |
| Kinetic stress (23) | -1.470231006000000e-12 | -4.920391895000000e-16 | 6.550000000000000e-15 | -1.469738966810500e-12 | FAIL |
| Kinetic stress (31) | -2.156434475000000e-12 | -8.541147970000002e-16 | 5.350000000000000e-15 | -2.155580360203000e-12 | FAIL |
| Kinetic stress (32) | -1.470231006000000e-12 | -4.920391895000000e-16 | 6.550000000000000e-15 | -1.469738966810500e-12 | FAIL |
| Kinetic stress (33) | 9.361438470000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -1.260000003638906e-10 | FAIL |
| Hartree stress (11) | 8.859962528000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -3.960000003692260e-11 | FAIL |
| Hartree stress (12) | -4.480937715000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.480937715000000e-19 | PASS |
| Hartree stress (13) | 3.865257425000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.865257425000000e-21 | PASS |
| Hartree stress (21) | -4.480937715000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.480937715000000e-19 | PASS |
| Hartree stress (22) | 8.859962528000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -3.960000003692260e-11 | FAIL |
| Hartree stress (23) | -1.159577228000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.159577228000000e-20 | PASS |
| Hartree stress (31) | 3.865257425000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.865257425000000e-21 | PASS |
| Hartree stress (32) | -1.159577228000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.159577228000000e-20 | PASS |
| Hartree stress (33) | 8.859962528000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | -3.960000003692260e-11 | FAIL |
| XC stress (11) | -3.734425464000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 1.599999993606716e-11 | PASS |
| XC stress (12) | 2.830127659000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.830127659000000e-20 | PASS |
| XC stress (13) | -3.761821550000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -3.761821550000000e-20 | PASS |
| XC stress (21) | 2.830127659000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.830127659000000e-20 | PASS |
| XC stress (22) | -3.734425464000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 1.599999993606716e-11 | PASS |
| XC stress (23) | 3.183848618000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.183848618000000e-20 | PASS |
| XC stress (31) | -3.761821550000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -3.761821550000000e-20 | PASS |
| XC stress (32) | 3.183848618000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.183848618000000e-20 | PASS |
| XC stress (33) | -3.734425464000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | 1.599999993606716e-11 | PASS |
| Ion-ion stress (11) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (12) | -5.494876839000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -5.494876839000000e-19 | PASS |
| Ion-ion stress (13) | 1.030767272000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.030767272000000e-19 | PASS |
| Ion-ion stress (21) | -5.494876839000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -5.494876839000000e-19 | PASS |
| Ion-ion stress (22) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (23) | -7.770561860000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -7.770561860000000e-21 | PASS |
| Ion-ion stress (31) | 1.030767272000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.030767272000000e-19 | PASS |
| Ion-ion stress (32) | -7.770561860000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -7.770561860000000e-21 | PASS |
| Ion-ion stress (33) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Stress (11) | -5.662474114000000e-04 | -5.662478856000000e-04 | 8.850000000000000e-12 | 4.742000000133861e-10 | FAIL |
| Stress (12) | 7.555075254000000e-12 | 9.677328992000001e-16 | 1.060000000000000e-15 | 7.554107521100799e-12 | FAIL |
| Stress (13) | 3.253406505000000e-12 | 1.702185288000000e-15 | 1.030000000000000e-14 | 3.251704319712000e-12 | FAIL |
| Stress (21) | 7.555075254000000e-12 | 9.677329061999999e-16 | 1.060000000000000e-15 | 7.554107521093801e-12 | FAIL |
| Stress (22) | -5.662475258000000e-04 | -5.662478852000001e-04 | 9.570000000000001e-12 | 3.594000001034756e-10 | FAIL |
| Stress (23) | 3.160576258000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | 3.159402259545000e-12 | FAIL |
| Stress (31) | 3.253406505000000e-12 | 1.702185288000000e-15 | 1.030000000000000e-14 | 3.251704319712000e-12 | FAIL |
| Stress (32) | 3.160576258000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | 3.159402259545000e-12 | FAIL |
| Stress (33) | -5.662475578000000e-04 | -5.662478851000000e-04 | 9.680000000000001e-12 | 3.273000000365844e-10 | FAIL |