Input 30-stress.02-gamma_point.inp
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 |