Input 30-stress.02-gamma_point.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss_cmake: [foss2023a-mpi, foss-min-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) | 5.662480670000000e-04 | 5.662478850000000e-04 | 2.830000000000000e-11 | 1.820000000317054e-10 | FAIL |
| Pressure (GPa) | 1.665959939000000e+01 | 1.665959420000000e+01 | 8.330000000000000e-07 | 5.189999999544170e-06 | FAIL |
| Kinetic stress (11) | 9.361438743000000e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | 1.469999989789361e-10 | FAIL |
| Kinetic stress (12) | 2.041363439000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | 2.042940705095000e-12 | FAIL |
| Kinetic stress (13) | 2.980790115000000e-12 | -8.541147970000002e-16 | 5.350000000000000e-15 | 2.981644229797000e-12 | FAIL |
| Kinetic stress (21) | 2.041363439000000e-12 | -1.577266095000000e-15 | 1.740000000000000e-15 | 2.042940705095000e-12 | FAIL |
| Kinetic stress (22) | 9.361438721999999e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | 1.259999986291671e-10 | FAIL |
| Kinetic stress (23) | -3.898671386000000e-13 | -4.920391895000000e-16 | 6.550000000000000e-15 | -3.893750994105000e-13 | FAIL |
| Kinetic stress (31) | 2.980790115000000e-12 | -8.541147970000002e-16 | 5.350000000000000e-15 | 2.981644229797000e-12 | FAIL |
| Kinetic stress (32) | -3.898671386000000e-13 | -4.920391895000000e-16 | 6.550000000000000e-15 | -3.893750994105000e-13 | FAIL |
| Kinetic stress (33) | 9.361438725000001e-03 | 9.361438596000001e-03 | 4.680000000000000e-11 | 1.289999999182223e-10 | FAIL |
| Hartree stress (11) | 8.859963401000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 4.769999998287255e-11 | FAIL |
| Hartree stress (12) | 7.813341796000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 7.813341796000000e-20 | PASS |
| Hartree stress (13) | -4.969616690000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.969616690000000e-21 | PASS |
| Hartree stress (21) | 7.813341796000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 7.813341796000000e-20 | PASS |
| Hartree stress (22) | 8.859963401000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 4.769999998287255e-11 | FAIL |
| Hartree stress (23) | 2.760898161000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.760898161000000e-21 | PASS |
| Hartree stress (31) | -4.969616690000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.969616690000000e-21 | PASS |
| Hartree stress (32) | 2.760898161000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.760898161000000e-21 | PASS |
| Hartree stress (33) | 8.859963401000000e-04 | 8.859962924000001e-04 | 4.430000000000000e-12 | 4.769999998287255e-11 | FAIL |
| XC stress (11) | -3.734425501000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -2.100000034976901e-11 | PASS |
| XC stress (12) | 5.374000534000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 5.374000534000000e-21 | PASS |
| XC stress (13) | -1.544268118000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.544268118000000e-20 | PASS |
| XC stress (21) | 5.374000534000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-15 | 5.374000534000000e-21 | PASS |
| XC stress (22) | -3.734425501000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -2.100000034976901e-11 | PASS |
| XC stress (23) | -1.994212019000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.994212019000000e-20 | PASS |
| XC stress (31) | -1.544268118000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.544268118000000e-20 | PASS |
| XC stress (32) | -1.994212019000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.994212019000000e-20 | PASS |
| XC stress (33) | -3.734425501000000e-03 | -3.734425480000000e-03 | 1.870000000000000e-10 | -2.100000034976901e-11 | PASS |
| Ion-ion stress (11) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (12) | -4.559343973000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.559343973000000e-19 | PASS |
| Ion-ion stress (13) | 5.974689174000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 5.974689174000000e-20 | PASS |
| Ion-ion stress (21) | -4.559479503000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -4.559479503000000e-19 | PASS |
| Ion-ion stress (22) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Ion-ion stress (23) | -1.303989486000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.303989486000000e-19 | PASS |
| Ion-ion stress (31) | 5.974520406000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-15 | 5.974520406000000e-20 | PASS |
| Ion-ion stress (32) | -1.303989023000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-15 | -1.303989023000000e-19 | PASS |
| Ion-ion stress (33) | -1.149183583000000e-02 | -1.149183583000000e-02 | 5.750000000000000e-11 | 0.000000000000000e+00 | PASS |
| Stress (11) | -5.662480957000000e-04 | -5.662478856000000e-04 | 8.850000000000000e-12 | -2.101000000061595e-10 | FAIL |
| Stress (12) | -2.112056146000000e-12 | 9.677328992000001e-16 | 1.060000000000000e-15 | -2.113023878899200e-12 | FAIL |
| Stress (13) | -5.802501016000000e-12 | 1.702185288000000e-15 | 1.030000000000000e-14 | -5.804203201288000e-12 | FAIL |
| Stress (21) | -2.112056146000000e-12 | 9.677329061999999e-16 | 1.060000000000000e-15 | -2.113023878906200e-12 | FAIL |
| Stress (22) | -5.662480518000000e-04 | -5.662478852000001e-04 | 9.570000000000001e-12 | -1.665999999631365e-10 | FAIL |
| Stress (23) | -3.141013480000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | -3.142187478455000e-12 | FAIL |
| Stress (31) | -5.802501016000000e-12 | 1.702185288000000e-15 | 1.030000000000000e-14 | -5.804203201288000e-12 | FAIL |
| Stress (32) | -3.141013480000000e-12 | 1.173998455000000e-15 | 1.270000000000000e-14 | -3.142187478455000e-12 | FAIL |
| Stress (33) | -5.662480547000001e-04 | -5.662478851000000e-04 | 9.680000000000001e-12 | -1.696000000595693e-10 | FAIL |