Input 30-stress.02-gamma_point.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss-cmake-zen4: [foss2023a-serial, foss-min]
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) | 5.662479220000000e-04 | 5.662478850000000e-04 | 2.830000000000000e-11 | 3.699999996057551e-11 | FAIL |
| Pressure (GPa) | 1.665959510000000e+01 | 1.665959420000000e+01 | 8.330000000000000e-07 | 8.999999998593466e-07 | FAIL |
| Kinetic stress (11) | 9.361438583000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -1.300000038173543e-11 | PASS |
| Kinetic stress (12) | -1.127681615000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | -1.126104348905000e-12 | FAIL |
| Kinetic stress (13) | -4.012083582000000e-13 | -8.541147970000002e-16 | 5.350000000000000e-15 | -4.003542434030000e-13 | FAIL |
| Kinetic stress (21) | -1.127681615000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | -1.126104348905000e-12 | FAIL |
| Kinetic stress (22) | 9.361438614000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | 1.799999906071381e-11 | PASS |
| Kinetic stress (23) | 6.289976873000000e-13 | -4.920391895000000e-16 | 6.550000000000000e-15 | 6.294897264895001e-13 | FAIL |
| Kinetic stress (31) | -4.012083582000000e-13 | -8.541147970000002e-16 | 5.350000000000000e-15 | -4.003542434030000e-13 | FAIL |
| Kinetic stress (32) | 6.289976873000000e-13 | -4.920391895000000e-16 | 6.550000000000000e-15 | 6.294897264895001e-13 | FAIL |
| Kinetic stress (33) | 9.361438595000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | -1.000000429685066e-12 | PASS |
| Hartree stress (11) | 8.859963020000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 9.599999939956250e-12 | FAIL |
| Hartree stress (12) | 3.068312252000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.068312252000000e-20 | PASS |
| Hartree stress (13) | -1.310868100000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.310868100000000e-20 | PASS |
| Hartree stress (21) | 3.068312252000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 3.068312252000000e-20 | PASS |
| Hartree stress (22) | 8.859963020000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 9.599999939956250e-12 | FAIL |
| Hartree stress (23) | 1.926439731000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.926439731000000e-21 | PASS |
| Hartree stress (31) | -1.310868100000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.310868100000000e-20 | PASS |
| Hartree stress (32) | 1.926439731000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.926439731000000e-21 | PASS |
| Hartree stress (33) | 8.859963020000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 9.599999939956250e-12 | FAIL |
| XC stress (11) | -3.734425484000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -3.999999984016789e-12 | PASS |
| XC stress (12) | -9.729763809000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -9.729763809000000e-20 | PASS |
| XC stress (13) | 1.025521742000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.025521742000000e-20 | PASS |
| XC stress (21) | -9.729763809000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -9.729763809000000e-20 | PASS |
| XC stress (22) | -3.734425484000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -3.999999984016789e-12 | PASS |
| XC stress (23) | 2.268755522000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.268755522000000e-21 | PASS |
| XC stress (31) | 1.025521742000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.025521742000000e-20 | PASS |
| XC stress (32) | 2.268755522000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.268755522000000e-21 | 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) | -5.387728891000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -5.387728891000000e-19 | PASS |
| Ion-ion stress (13) | 1.094548984000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.094548984000000e-19 | PASS |
| Ion-ion stress (21) | -5.387728891000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -5.387728891000000e-19 | PASS |
| Ion-ion stress (22) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (23) | -4.706841641000000e-22 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.706841641000000e-22 | PASS |
| Ion-ion stress (31) | 1.094548984000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | 1.094548984000000e-19 | PASS |
| Ion-ion stress (32) | -4.706841641000000e-22 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.706841641000000e-22 | PASS |
| Ion-ion stress (33) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Stress (11) | -5.662478942000000e-04 | -5.662478856000000e-04 | 8.850000000000000e-12 | -8.600000052372270e-12 | PASS |
| Stress (12) | -2.233411695000000e-13 | 9.677328992000001e-16 | 1.060000000000000e-15 | -2.243089023992000e-13 | FAIL |
| Stress (13) | 8.917734838000001e-14 | 1.702185288000000e-15 | 1.030000000000000e-14 | 8.747516309200000e-14 | FAIL |
| Stress (21) | -2.233411695000000e-13 | 9.677329061999999e-16 | 1.060000000000000e-15 | -2.243089024062000e-13 | FAIL |
| Stress (22) | -5.662479408000001e-04 | -5.662478852000001e-04 | 9.570000000000001e-12 | -5.559999997298976e-11 | FAIL |
| Stress (23) | 2.402256247000000e-13 | 1.173998455000000e-15 | 1.270000000000000e-14 | 2.390516262450000e-13 | FAIL |
| Stress (31) | 8.917734838000001e-14 | 1.702185288000000e-15 | 1.030000000000000e-14 | 8.747516309200000e-14 | FAIL |
| Stress (32) | 2.402256247000000e-13 | 1.173998455000000e-15 | 1.270000000000000e-14 | 2.390516262450000e-13 | FAIL |
| Stress (33) | -5.662479299000000e-04 | -5.662478851000000e-04 | 9.680000000000001e-12 | -4.479999997277634e-11 | FAIL |