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) |
-1.298849320000000e-01 |
7.843762630000000e-04 |
3.920000000000000e-11 |
-1.306693082630000e-01 |
FAIL |
| Pressure (GPa) |
-3.821348013060000e+03 |
2.307715482000000e+01 |
1.150000000000000e-07 |
-3.844425167880000e+03 |
FAIL |
| Kinetic stress (11) |
3.958740713000000e-02 |
1.181860531000000e-02 |
5.909999999999999e-11 |
2.776880182000000e-02 |
FAIL |
| Kinetic stress (12) |
-1.521259091000000e-05 |
-1.067385349000000e-07 |
5.340000000000000e-16 |
-1.510585237510000e-05 |
FAIL |
| Kinetic stress (13) |
1.039650513000000e-05 |
-5.144835965000000e-05 |
2.570000000000000e-13 |
6.184486478000000e-05 |
FAIL |
| Kinetic stress (21) |
-1.521259091000000e-05 |
-1.067385349000000e-07 |
5.340000000000000e-16 |
-1.510585237510000e-05 |
FAIL |
| Kinetic stress (22) |
4.002914701000000e-02 |
1.326567953000000e-02 |
6.630000000000001e-11 |
2.676346748000000e-02 |
FAIL |
| Kinetic stress (23) |
-2.109306072000000e-05 |
1.219675495000000e-04 |
6.100000000000000e-13 |
-1.430606102200000e-04 |
FAIL |
| Kinetic stress (31) |
1.039650513000000e-05 |
-5.144835965000000e-05 |
2.570000000000000e-13 |
6.184486478000000e-05 |
FAIL |
| Kinetic stress (32) |
-2.109306072000000e-05 |
1.219675495000000e-04 |
6.100000000000000e-13 |
-1.430606102200000e-04 |
FAIL |
| Kinetic stress (33) |
3.993439678000000e-02 |
1.316742167000000e-02 |
1.320000000000000e-16 |
2.676697511000000e-02 |
FAIL |
| Hartree stress (11) |
1.208415710000000e-02 |
7.577650564000000e-04 |
3.790000000000000e-12 |
1.132639204360000e-02 |
FAIL |
| Hartree stress (12) |
3.917768215000000e-04 |
1.320122201000000e-04 |
6.600000000000000e-13 |
2.597646014000000e-04 |
FAIL |
| Hartree stress (13) |
-2.519168134000000e-04 |
-9.208881814000001e-05 |
4.600000000000000e-13 |
-1.598279952600000e-04 |
FAIL |
| Hartree stress (21) |
3.917768215000000e-04 |
1.320122201000000e-04 |
6.600000000000000e-13 |
2.597646014000000e-04 |
FAIL |
| Hartree stress (22) |
1.209061105000000e-02 |
9.724327410000000e-04 |
4.860000000000000e-11 |
1.111817830900000e-02 |
FAIL |
| Hartree stress (23) |
7.570607122000000e-04 |
1.799918595000000e-04 |
1.800000000000000e-18 |
5.770688527000000e-04 |
FAIL |
| Hartree stress (31) |
-2.519168134000000e-04 |
-9.208881814000001e-05 |
4.600000000000000e-13 |
-1.598279952600000e-04 |
FAIL |
| Hartree stress (32) |
7.570607122000000e-04 |
1.799918595000000e-04 |
1.800000000000000e-18 |
5.770688527000000e-04 |
FAIL |
| Hartree stress (33) |
1.216748829000000e-02 |
8.819739528000000e-04 |
4.410000000000000e-12 |
1.128551433720000e-02 |
FAIL |
| XC stress (11) |
-6.162166714000000e-03 |
-4.919494664000000e-03 |
2.460000000000000e-11 |
-1.242672050000000e-03 |
FAIL |
| XC stress (12) |
-2.296666515000000e-06 |
-1.419618416000000e-05 |
7.100000000000000e-14 |
1.189951764500000e-05 |
FAIL |
| XC stress (13) |
1.583080589000000e-06 |
8.311047085000001e-06 |
4.160000000000000e-14 |
-6.727966496000001e-06 |
FAIL |
| XC stress (21) |
-2.296666515000000e-06 |
-1.419618416000000e-05 |
7.100000000000000e-14 |
1.189951764500000e-05 |
FAIL |
| XC stress (22) |
-6.456714847000000e-03 |
-4.949842679000000e-03 |
2.470000000000000e-11 |
-1.506872168000000e-03 |
FAIL |
| XC stress (23) |
-2.531372059000000e-06 |
-2.466539646000000e-05 |
1.230000000000000e-13 |
2.213402440100000e-05 |
FAIL |
| XC stress (31) |
1.583080589000000e-06 |
8.311047085000001e-06 |
4.160000000000000e-14 |
-6.727966496000001e-06 |
FAIL |
| XC stress (32) |
-2.531372059000000e-06 |
-2.466539646000000e-05 |
1.230000000000000e-13 |
2.213402440100000e-05 |
FAIL |
| XC stress (33) |
-6.426930289000000e-03 |
-4.934135112000000e-03 |
2.470000000000000e-11 |
-1.492795177000000e-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) |
1.265414249000000e-01 |
1.674271470000000e-04 |
8.369999999999999e-12 |
1.263739977530000e-01 |
FAIL |
| Stress (12) |
3.798212853000000e-05 |
-3.073197814000000e-04 |
1.540000000000000e-12 |
3.453019099300000e-04 |
FAIL |
| Stress (13) |
1.030922236000000e-04 |
7.451729901000001e-05 |
3.730000000000000e-13 |
2.857492459000000e-05 |
FAIL |
| Stress (21) |
3.798212853000000e-05 |
-3.073197814000000e-04 |
1.540000000000000e-12 |
3.453019099300000e-04 |
FAIL |
| Stress (22) |
1.298564038000000e-01 |
-1.351733256000000e-03 |
6.760000000000000e-12 |
1.312081370560000e-01 |
FAIL |
| Stress (23) |
-4.533426670000000e-05 |
-5.513511481000000e-04 |
2.760000000000000e-12 |
5.060168813999999e-04 |
FAIL |
| Stress (31) |
1.030922236000000e-04 |
7.451729901000001e-05 |
3.730000000000000e-13 |
2.857492459000000e-05 |
FAIL |
| Stress (32) |
-4.533426670000000e-05 |
-5.513511481000000e-04 |
2.760000000000000e-12 |
5.060168813999999e-04 |
FAIL |
| Stress (33) |
1.332569662000000e-01 |
-1.168822681000000e-03 |
5.840000000000000e-12 |
1.344257888810000e-01 |
FAIL |