Input 30-stress.03-par_kpoints.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Pressure (H/b^3) |
7.843762620000000e-04 |
7.843762470000000e-04 |
3.920000000000000e-11 |
1.499999994006296e-11 |
PASS |
| Pressure (GPa) |
2.307715477000000e+01 |
2.307715433000000e+01 |
1.150000000000000e-07 |
4.400000008786265e-07 |
FAIL |
| Kinetic stress (11) |
1.181860550000000e-02 |
1.181860548000000e-02 |
5.909999999999999e-11 |
1.999999992008394e-11 |
PASS |
| Kinetic stress (12) |
-1.066181335000000e-07 |
-1.066401957000000e-07 |
5.330000000000000e-16 |
2.206219999998853e-11 |
FAIL |
| Kinetic stress (13) |
-5.144849618000000e-05 |
-5.144847402000000e-05 |
2.570000000000000e-13 |
-2.215999999737603e-11 |
FAIL |
| Kinetic stress (21) |
-1.066181335000000e-07 |
-1.066401957000000e-07 |
5.330000000000000e-16 |
2.206219999998853e-11 |
FAIL |
| Kinetic stress (22) |
1.326567954000000e-02 |
1.326567965000000e-02 |
6.630000000000001e-11 |
-1.100000004278234e-10 |
FAIL |
| Kinetic stress (23) |
1.219677885000000e-04 |
1.219676430000000e-04 |
6.100000000000000e-12 |
1.455000000013694e-10 |
FAIL |
| Kinetic stress (31) |
-5.144849618000000e-05 |
-5.144847402000000e-05 |
2.570000000000000e-13 |
-2.215999999737603e-11 |
FAIL |
| Kinetic stress (32) |
1.219677885000000e-04 |
1.219676430000000e-04 |
6.100000000000000e-12 |
1.455000000013694e-10 |
FAIL |
| Kinetic stress (33) |
1.316742164000000e-02 |
1.316742171000000e-02 |
6.580000000000000e-11 |
-7.000000058765554e-11 |
FAIL |
| Hartree stress (11) |
7.577651280000000e-04 |
7.577651179000001e-04 |
3.790000000000000e-12 |
1.009999993795835e-11 |
FAIL |
| Hartree stress (12) |
1.320121405000000e-04 |
1.320122031000000e-04 |
6.600000000000000e-13 |
-6.260000002633430e-11 |
FAIL |
| Hartree stress (13) |
-9.208873548000000e-05 |
-9.208877863000001e-05 |
4.600000000000000e-13 |
4.315000001189548e-11 |
FAIL |
| Hartree stress (21) |
1.320121405000000e-04 |
1.320122031000000e-04 |
6.600000000000000e-13 |
-6.260000002633430e-11 |
FAIL |
| Hartree stress (22) |
9.724328049000000e-04 |
9.724328191000000e-04 |
4.860000000000000e-12 |
-1.420000000831173e-11 |
FAIL |
| Hartree stress (23) |
1.799917449000000e-04 |
1.799918035000000e-04 |
9.000000000000000e-13 |
-5.859999998810740e-11 |
FAIL |
| Hartree stress (31) |
-9.208873548000000e-05 |
-9.208877863000001e-05 |
4.600000000000000e-13 |
4.315000001189548e-11 |
FAIL |
| Hartree stress (32) |
1.799917449000000e-04 |
1.799918035000000e-04 |
9.000000000000000e-13 |
-5.859999998810740e-11 |
FAIL |
| Hartree stress (33) |
8.819739795999999e-04 |
8.819740040000001e-04 |
4.410000000000000e-11 |
-2.440000014102689e-11 |
PASS |
| XC stress (11) |
-4.919494673000000e-03 |
-4.919494664000000e-03 |
2.460000000000000e-11 |
-9.000000397718644e-12 |
PASS |
| XC stress (12) |
-1.419618243000000e-05 |
-1.419618471000000e-05 |
7.100000000000000e-14 |
2.280000002341455e-12 |
FAIL |
| XC stress (13) |
8.311046145999999e-06 |
8.311047291000001e-06 |
4.160000000000000e-14 |
-1.145000001930019e-12 |
FAIL |
| XC stress (21) |
-1.419618243000000e-05 |
-1.419618471000000e-05 |
7.100000000000000e-14 |
2.280000002341455e-12 |
FAIL |
| XC stress (22) |
-4.949842730000000e-03 |
-4.949842735000000e-03 |
2.470000000000000e-11 |
5.000000413701855e-12 |
PASS |
| XC stress (23) |
-2.466539828000000e-05 |
-2.466540075000000e-05 |
1.230000000000000e-13 |
2.470000000701338e-12 |
FAIL |
| XC stress (31) |
8.311046145999999e-06 |
8.311047291000001e-06 |
4.160000000000000e-14 |
-1.145000001930019e-12 |
FAIL |
| XC stress (32) |
-2.466539828000000e-05 |
-2.466540075000000e-05 |
1.230000000000000e-13 |
2.470000000701338e-12 |
FAIL |
| XC stress (33) |
-4.934135156000000e-03 |
-4.934135156000000e-03 |
2.470000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Ion-ion stress (11) |
-1.649667662000000e-02 |
-1.649667662000000e-02 |
8.250000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Ion-ion stress (12) |
1.129036311000000e-03 |
1.129036311000000e-03 |
5.650000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Ion-ion stress (13) |
-5.340350017000000e-04 |
-5.340350016999999e-04 |
2.670000000000000e-12 |
-1.084202172485504e-19 |
PASS |
| Ion-ion stress (21) |
1.129036311000000e-03 |
1.129036311000000e-03 |
5.650000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Ion-ion stress (22) |
-1.537087689000000e-02 |
-1.537087689000000e-02 |
7.690000000000000e-16 |
0.000000000000000e+00 |
PASS |
| Ion-ion stress (23) |
1.722698484000000e-03 |
1.722698484000000e-03 |
8.610000000000000e-12 |
-2.168404344971009e-19 |
PASS |
| Ion-ion stress (31) |
-5.340350017000000e-04 |
-5.340350016999999e-04 |
2.670000000000000e-12 |
-1.084202172485504e-19 |
PASS |
| Ion-ion stress (32) |
1.722698484000000e-03 |
1.722698484000000e-03 |
8.610000000000000e-12 |
-2.168404344971009e-19 |
PASS |
| Ion-ion stress (33) |
-1.588156233000000e-02 |
-1.588156233000000e-02 |
7.940000000000000e-11 |
-3.469446951953614e-18 |
PASS |
| Stress (11) |
1.674270995000000e-04 |
1.674270314000000e-04 |
8.370000000000000e-13 |
6.810000000435738e-11 |
FAIL |
| Stress (12) |
-3.073201098000000e-04 |
-3.073199045000000e-04 |
3.070000000000000e-18 |
-2.052999999819713e-10 |
FAIL |
| Stress (13) |
7.451760699000000e-05 |
7.451748862000000e-05 |
3.730000000000000e-13 |
1.183699999997290e-10 |
FAIL |
| Stress (21) |
-3.073201098000000e-04 |
-3.073199045000000e-04 |
3.070000000000000e-18 |
-2.052999999819713e-10 |
FAIL |
| Stress (22) |
-1.351733195000000e-03 |
-1.351733165000000e-03 |
6.760000000000000e-12 |
-2.999999988012592e-11 |
FAIL |
| Stress (23) |
-5.513516898000001e-04 |
-5.513513031000000e-04 |
2.760000000000000e-12 |
-3.867000000377582e-10 |
FAIL |
| Stress (31) |
7.451760699000000e-05 |
7.451748862000000e-05 |
3.730000000000000e-13 |
1.183699999997290e-10 |
FAIL |
| Stress (32) |
-5.513516898000001e-04 |
-5.513513031000000e-04 |
2.760000000000000e-12 |
-3.867000000377582e-10 |
FAIL |
| Stress (33) |
-1.168822690000000e-03 |
-1.168822607000000e-03 |
5.840000000000000e-12 |
-8.299999988518880e-11 |
FAIL |