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) |
-1.296147080000000e-01 |
7.843762630000000e-04 |
3.920000000000000e-11 |
-1.303990842630000e-01 |
FAIL |
| Pressure (GPa) |
-3.813397760390000e+03 |
2.307715482000000e+01 |
1.150000000000000e-07 |
-3.836474915210000e+03 |
FAIL |
| Kinetic stress (11) |
3.914929858000000e-02 |
1.181860531000000e-02 |
5.909999999999999e-11 |
2.733069327000000e-02 |
FAIL |
| Kinetic stress (12) |
-8.605316577000000e-06 |
-1.067385349000000e-07 |
5.340000000000000e-16 |
-8.498578042100001e-06 |
FAIL |
| Kinetic stress (13) |
2.348007197000000e-07 |
-5.144835965000000e-05 |
2.570000000000000e-13 |
5.168316036970000e-05 |
FAIL |
| Kinetic stress (21) |
-8.605316577000000e-06 |
-1.067385349000000e-07 |
5.340000000000000e-16 |
-8.498578042100001e-06 |
FAIL |
| Kinetic stress (22) |
4.029918508000000e-02 |
1.326567953000000e-02 |
6.630000000000001e-11 |
2.703350555000000e-02 |
FAIL |
| Kinetic stress (23) |
-2.554865763000000e-05 |
1.219675495000000e-04 |
6.100000000000000e-13 |
-1.475162071300000e-04 |
FAIL |
| Kinetic stress (31) |
2.348007197000000e-07 |
-5.144835965000000e-05 |
2.570000000000000e-13 |
5.168316036970000e-05 |
FAIL |
| Kinetic stress (32) |
-2.554865763000000e-05 |
1.219675495000000e-04 |
6.100000000000000e-13 |
-1.475162071300000e-04 |
FAIL |
| Kinetic stress (33) |
3.983180887000000e-02 |
1.316742167000000e-02 |
1.320000000000000e-16 |
2.666438720000000e-02 |
FAIL |
| Hartree stress (11) |
1.159325135000000e-02 |
7.577650564000000e-04 |
3.790000000000000e-12 |
1.083548629360000e-02 |
FAIL |
| Hartree stress (12) |
3.345597915000000e-04 |
1.320122201000000e-04 |
6.600000000000000e-13 |
2.025475714000000e-04 |
FAIL |
| Hartree stress (13) |
-2.923436859000000e-04 |
-9.208881814000001e-05 |
4.600000000000000e-13 |
-2.002548677600000e-04 |
FAIL |
| Hartree stress (21) |
3.345597915000000e-04 |
1.320122201000000e-04 |
6.600000000000000e-13 |
2.025475714000000e-04 |
FAIL |
| Hartree stress (22) |
1.252093089000000e-02 |
9.724327410000000e-04 |
4.860000000000000e-11 |
1.154849814900000e-02 |
FAIL |
| Hartree stress (23) |
8.285525806000000e-04 |
1.799918595000000e-04 |
1.800000000000000e-18 |
6.485607211000001e-04 |
FAIL |
| Hartree stress (31) |
-2.923436859000000e-04 |
-9.208881814000001e-05 |
4.600000000000000e-13 |
-2.002548677600000e-04 |
FAIL |
| Hartree stress (32) |
8.285525806000000e-04 |
1.799918595000000e-04 |
1.800000000000000e-18 |
6.485607211000001e-04 |
FAIL |
| Hartree stress (33) |
1.196869694000000e-02 |
8.819739528000000e-04 |
4.410000000000000e-12 |
1.108672298720000e-02 |
FAIL |
| XC stress (11) |
-6.267693309000000e-03 |
-4.919494664000000e-03 |
2.460000000000000e-11 |
-1.348198645000000e-03 |
FAIL |
| XC stress (12) |
-1.661486006000000e-06 |
-1.419618416000000e-05 |
7.100000000000000e-14 |
1.253469815400000e-05 |
FAIL |
| XC stress (13) |
1.232892330000000e-06 |
8.311047085000001e-06 |
4.160000000000000e-14 |
-7.078154755000001e-06 |
FAIL |
| XC stress (21) |
-1.661486006000000e-06 |
-1.419618416000000e-05 |
7.100000000000000e-14 |
1.253469815400000e-05 |
FAIL |
| XC stress (22) |
-6.313081324000000e-03 |
-4.949842679000000e-03 |
2.470000000000000e-11 |
-1.363238645000001e-03 |
FAIL |
| XC stress (23) |
-4.476539651000000e-06 |
-2.466539646000000e-05 |
1.230000000000000e-13 |
2.018885680900000e-05 |
FAIL |
| XC stress (31) |
1.232892330000000e-06 |
8.311047085000001e-06 |
4.160000000000000e-14 |
-7.078154755000001e-06 |
FAIL |
| XC stress (32) |
-4.476539651000000e-06 |
-2.466539646000000e-05 |
1.230000000000000e-13 |
2.018885680900000e-05 |
FAIL |
| XC stress (33) |
-6.410950779000000e-03 |
-4.934135112000000e-03 |
2.470000000000000e-11 |
-1.476815667000001e-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) |
1.260818188000000e-01 |
1.674271470000000e-04 |
8.369999999999999e-12 |
1.259143916530000e-01 |
FAIL |
| Stress (12) |
1.556896272000000e-04 |
-3.073197814000000e-04 |
1.540000000000000e-12 |
4.630094086000000e-04 |
FAIL |
| Stress (13) |
-9.891669415000000e-05 |
7.451729901000001e-05 |
3.730000000000000e-13 |
-1.734339931600000e-04 |
FAIL |
| Stress (21) |
1.556896272000000e-04 |
-3.073197814000000e-04 |
1.540000000000000e-12 |
4.630094086000000e-04 |
FAIL |
| Stress (22) |
1.295702945000000e-01 |
-1.351733256000000e-03 |
6.760000000000000e-12 |
1.309220277560000e-01 |
FAIL |
| Stress (23) |
-1.552595286000000e-04 |
-5.513511481000000e-04 |
2.760000000000000e-12 |
3.960916195000000e-04 |
FAIL |
| Stress (31) |
-9.891669415000000e-05 |
7.451729901000001e-05 |
3.730000000000000e-13 |
-1.734339931600000e-04 |
FAIL |
| Stress (32) |
-1.552595286000000e-04 |
-5.513511481000000e-04 |
2.760000000000000e-12 |
3.960916195000000e-04 |
FAIL |
| Stress (33) |
1.331920111000000e-01 |
-1.168822681000000e-03 |
5.840000000000000e-12 |
1.343608337810000e-01 |
FAIL |