Input 30-stress.03-par_kpoints.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
1.000000000000000e+00 |
9.680000000000001e-12 |
-1.000000000000000e+00 |
FAIL |
| Pressure (H/b^3) |
-1.287310140000000e-01 |
7.843762630000000e-04 |
3.920000000000000e-11 |
-1.295153902630000e-01 |
FAIL |
| Pressure (GPa) |
-3.787398575500000e+03 |
2.307715482000000e+01 |
1.150000000000000e-07 |
-3.810475730320000e+03 |
FAIL |
| Kinetic stress (11) |
3.777779518000000e-02 |
1.181860531000000e-02 |
5.909999999999999e-11 |
2.595918987000000e-02 |
FAIL |
| Kinetic stress (12) |
1.722777492000000e-03 |
-1.067385349000000e-07 |
5.340000000000000e-16 |
1.722884230534900e-03 |
FAIL |
| Kinetic stress (13) |
-6.968013110000000e-04 |
-5.144835965000000e-05 |
2.570000000000000e-13 |
-6.453529513499999e-04 |
FAIL |
| Kinetic stress (21) |
1.722777492000000e-03 |
-1.067385349000000e-07 |
5.340000000000000e-16 |
1.722884230534900e-03 |
FAIL |
| Kinetic stress (22) |
3.870377434000000e-02 |
1.326567953000000e-02 |
6.630000000000001e-11 |
2.543809481000000e-02 |
FAIL |
| Kinetic stress (23) |
6.654254521000000e-04 |
1.219675495000000e-04 |
6.100000000000000e-13 |
5.434579026000000e-04 |
FAIL |
| Kinetic stress (31) |
-6.968013110000000e-04 |
-5.144835965000000e-05 |
2.570000000000000e-13 |
-6.453529513499999e-04 |
FAIL |
| Kinetic stress (32) |
6.654254521000000e-04 |
1.219675495000000e-04 |
6.100000000000000e-13 |
5.434579026000000e-04 |
FAIL |
| Kinetic stress (33) |
3.945858408000000e-02 |
1.316742167000000e-02 |
1.320000000000000e-16 |
2.629116241000000e-02 |
FAIL |
| Hartree stress (11) |
1.017487205000000e-02 |
7.577650564000000e-04 |
3.790000000000000e-12 |
9.417106993600001e-03 |
FAIL |
| Hartree stress (12) |
2.167263699000000e-04 |
1.320122201000000e-04 |
6.600000000000000e-13 |
8.471414979999999e-05 |
FAIL |
| Hartree stress (13) |
-2.564550230000000e-04 |
-9.208881814000001e-05 |
4.600000000000000e-13 |
-1.643662048600000e-04 |
FAIL |
| Hartree stress (21) |
2.167263699000000e-04 |
1.320122201000000e-04 |
6.600000000000000e-13 |
8.471414979999999e-05 |
FAIL |
| Hartree stress (22) |
1.079127717000000e-02 |
9.724327410000000e-04 |
4.860000000000000e-11 |
9.818844429000001e-03 |
FAIL |
| Hartree stress (23) |
6.934690430000000e-04 |
1.799918595000000e-04 |
1.800000000000000e-18 |
5.134771834999999e-04 |
FAIL |
| Hartree stress (31) |
-2.564550230000000e-04 |
-9.208881814000001e-05 |
4.600000000000000e-13 |
-1.643662048600000e-04 |
FAIL |
| Hartree stress (32) |
6.934690430000000e-04 |
1.799918595000000e-04 |
1.800000000000000e-18 |
5.134771834999999e-04 |
FAIL |
| Hartree stress (33) |
9.460476605000000e-03 |
8.819739528000000e-04 |
4.410000000000000e-12 |
8.578502652200001e-03 |
FAIL |
| XC stress (11) |
-6.285672591000000e-03 |
-4.919494664000000e-03 |
2.460000000000000e-11 |
-1.366177927000000e-03 |
FAIL |
| XC stress (12) |
-1.504879644000000e-04 |
-1.419618416000000e-05 |
7.100000000000000e-14 |
-1.362917802400000e-04 |
FAIL |
| XC stress (13) |
5.685452915000000e-05 |
8.311047085000001e-06 |
4.160000000000000e-14 |
4.854348206500001e-05 |
FAIL |
| XC stress (21) |
-1.504879644000000e-04 |
-1.419618416000000e-05 |
7.100000000000000e-14 |
-1.362917802400000e-04 |
FAIL |
| XC stress (22) |
-6.449698672000000e-03 |
-4.949842679000000e-03 |
2.470000000000000e-11 |
-1.499855993000000e-03 |
FAIL |
| XC stress (23) |
-5.639915224000000e-05 |
-2.466539646000000e-05 |
1.230000000000000e-13 |
-3.173375578000000e-05 |
FAIL |
| XC stress (31) |
5.685452915000000e-05 |
8.311047085000001e-06 |
4.160000000000000e-14 |
4.854348206500001e-05 |
FAIL |
| XC stress (32) |
-5.639915224000000e-05 |
-2.466539646000000e-05 |
1.230000000000000e-13 |
-3.173375578000000e-05 |
FAIL |
| XC stress (33) |
-6.412977504000000e-03 |
-4.934135112000000e-03 |
2.470000000000000e-11 |
-1.478842392000000e-03 |
FAIL |
| Ion-ion stress (11) |
-1.091810039000000e-02 |
-1.649667662000000e-02 |
8.250000000000000e-11 |
5.578576230000002e-03 |
FAIL |
| Ion-ion stress (12) |
7.472372819000000e-04 |
1.129036311000000e-03 |
5.650000000000000e-12 |
-3.817990291000000e-04 |
FAIL |
| Ion-ion stress (13) |
-3.534437813000000e-04 |
-5.340350016999999e-04 |
2.670000000000000e-12 |
1.805912203999999e-04 |
FAIL |
| Ion-ion stress (21) |
7.472372819000000e-04 |
1.129036311000000e-03 |
5.650000000000000e-12 |
-3.817990291000000e-04 |
FAIL |
| Ion-ion stress (22) |
-1.017300520000000e-02 |
-1.537087689000000e-02 |
7.690000000000000e-16 |
5.197871690000000e-03 |
FAIL |
| Ion-ion stress (23) |
1.140144493000000e-03 |
1.722698484000000e-03 |
8.610000000000000e-12 |
-5.825539910000001e-04 |
FAIL |
| Ion-ion stress (31) |
-3.534437813000000e-04 |
-5.340350016999999e-04 |
2.670000000000000e-12 |
1.805912203999999e-04 |
FAIL |
| Ion-ion stress (32) |
1.140144493000000e-03 |
1.722698484000000e-03 |
8.610000000000000e-12 |
-5.825539910000001e-04 |
FAIL |
| Ion-ion stress (33) |
-1.051099539000000e-02 |
-1.588156233000000e-02 |
7.940000000000000e-11 |
5.370566939999998e-03 |
FAIL |
| Stress (11) |
1.231395853000000e-01 |
1.674271470000000e-04 |
8.369999999999999e-12 |
1.229721581530000e-01 |
FAIL |
| Stress (12) |
9.996425722000001e-04 |
-3.073197814000000e-04 |
1.540000000000000e-12 |
1.306962353600000e-03 |
FAIL |
| Stress (13) |
-2.402408376000000e-04 |
7.451729901000001e-05 |
3.730000000000000e-13 |
-3.147581366100000e-04 |
FAIL |
| Stress (21) |
9.996425722000001e-04 |
-3.073197814000000e-04 |
1.540000000000000e-12 |
1.306962353600000e-03 |
FAIL |
| Stress (22) |
1.272396054000000e-01 |
-1.351733256000000e-03 |
6.760000000000000e-12 |
1.285913386560000e-01 |
FAIL |
| Stress (23) |
2.213535201000000e-04 |
-5.513511481000000e-04 |
2.760000000000000e-12 |
7.727046682000000e-04 |
FAIL |
| Stress (31) |
-2.402408376000000e-04 |
7.451729901000001e-05 |
3.730000000000000e-13 |
-3.147581366100000e-04 |
FAIL |
| Stress (32) |
2.213535201000000e-04 |
-5.513511481000000e-04 |
2.760000000000000e-12 |
7.727046682000000e-04 |
FAIL |
| Stress (33) |
1.358138516000000e-01 |
-1.168822681000000e-03 |
5.840000000000000e-12 |
1.369826742810000e-01 |
FAIL |