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) |
5.662474980000000e-04 |
5.662478850000000e-04 |
2.830000000000000e-11 |
-3.869999999715074e-10 |
FAIL |
| Pressure (GPa) |
1.665958265000000e+01 |
1.665959420000000e+01 |
8.330000000000000e-07 |
-1.154999999997131e-05 |
FAIL |
| Kinetic stress (11) |
9.361438390000001e-03 |
9.361438596000001e-03 |
4.680000000000000e-11 |
-2.060000000442264e-10 |
FAIL |
| Kinetic stress (12) |
-1.179177644000000e-12 |
-1.577266095000000e-15 |
1.740000000000000e-15 |
-1.177600377905000e-12 |
FAIL |
| Kinetic stress (13) |
-2.156434475000000e-12 |
-8.541147970000002e-16 |
5.350000000000000e-15 |
-2.155580360203000e-12 |
FAIL |
| Kinetic stress (21) |
-1.179177644000000e-12 |
-1.577266095000000e-15 |
1.740000000000000e-15 |
-1.177600377905000e-12 |
FAIL |
| Kinetic stress (22) |
9.361438457000000e-03 |
9.361438596000001e-03 |
4.680000000000000e-11 |
-1.390000007456260e-10 |
FAIL |
| Kinetic stress (23) |
-1.470231006000000e-12 |
-4.920391895000000e-16 |
6.550000000000000e-15 |
-1.469738966810500e-12 |
FAIL |
| Kinetic stress (31) |
-2.156434475000000e-12 |
-8.541147970000002e-16 |
5.350000000000000e-15 |
-2.155580360203000e-12 |
FAIL |
| Kinetic stress (32) |
-1.470231006000000e-12 |
-4.920391895000000e-16 |
6.550000000000000e-15 |
-1.469738966810500e-12 |
FAIL |
| Kinetic stress (33) |
9.361438470000000e-03 |
9.361438596000001e-03 |
4.680000000000000e-11 |
-1.260000003638906e-10 |
FAIL |
| Hartree stress (11) |
8.859962528000000e-04 |
8.859962924000001e-04 |
4.430000000000000e-12 |
-3.960000003692260e-11 |
FAIL |
| Hartree stress (12) |
-4.480937715000000e-19 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-4.480937715000000e-19 |
PASS |
| Hartree stress (13) |
3.865257425000000e-21 |
0.000000000000000e+00 |
1.000000000000000e-15 |
3.865257425000000e-21 |
PASS |
| Hartree stress (21) |
-4.480937715000000e-19 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-4.480937715000000e-19 |
PASS |
| Hartree stress (22) |
8.859962528000000e-04 |
8.859962924000001e-04 |
4.430000000000000e-12 |
-3.960000003692260e-11 |
FAIL |
| Hartree stress (23) |
-1.159577228000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-1.159577228000000e-20 |
PASS |
| Hartree stress (31) |
3.865257425000000e-21 |
0.000000000000000e+00 |
1.000000000000000e-15 |
3.865257425000000e-21 |
PASS |
| Hartree stress (32) |
-1.159577228000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-1.159577228000000e-20 |
PASS |
| Hartree stress (33) |
8.859962528000000e-04 |
8.859962924000001e-04 |
4.430000000000000e-12 |
-3.960000003692260e-11 |
FAIL |
| XC stress (11) |
-3.734425464000000e-03 |
-3.734425480000000e-03 |
1.870000000000000e-10 |
1.599999993606716e-11 |
PASS |
| XC stress (12) |
2.830127659000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
2.830127659000000e-20 |
PASS |
| XC stress (13) |
-3.761821550000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-3.761821550000000e-20 |
PASS |
| XC stress (21) |
2.830127659000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
2.830127659000000e-20 |
PASS |
| XC stress (22) |
-3.734425464000000e-03 |
-3.734425480000000e-03 |
1.870000000000000e-10 |
1.599999993606716e-11 |
PASS |
| XC stress (23) |
3.183848618000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
3.183848618000000e-20 |
PASS |
| XC stress (31) |
-3.761821550000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-3.761821550000000e-20 |
PASS |
| XC stress (32) |
3.183848618000000e-20 |
0.000000000000000e+00 |
1.000000000000000e-15 |
3.183848618000000e-20 |
PASS |
| XC stress (33) |
-3.734425464000000e-03 |
-3.734425480000000e-03 |
1.870000000000000e-10 |
1.599999993606716e-11 |
PASS |
| Ion-ion stress (11) |
-1.149183583000000e-02 |
-1.149183583000000e-02 |
5.750000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Ion-ion stress (12) |
-5.494876839000000e-19 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-5.494876839000000e-19 |
PASS |
| Ion-ion stress (13) |
1.030767272000000e-19 |
0.000000000000000e+00 |
1.000000000000000e-15 |
1.030767272000000e-19 |
PASS |
| Ion-ion stress (21) |
-5.494876839000000e-19 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-5.494876839000000e-19 |
PASS |
| Ion-ion stress (22) |
-1.149183583000000e-02 |
-1.149183583000000e-02 |
5.750000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Ion-ion stress (23) |
-7.770561860000000e-21 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-7.770561860000000e-21 |
PASS |
| Ion-ion stress (31) |
1.030767272000000e-19 |
0.000000000000000e+00 |
1.000000000000000e-15 |
1.030767272000000e-19 |
PASS |
| Ion-ion stress (32) |
-7.770561860000000e-21 |
0.000000000000000e+00 |
1.000000000000000e-15 |
-7.770561860000000e-21 |
PASS |
| Ion-ion stress (33) |
-1.149183583000000e-02 |
-1.149183583000000e-02 |
5.750000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Stress (11) |
-5.662474114000000e-04 |
-5.662478856000000e-04 |
8.850000000000000e-12 |
4.742000000133861e-10 |
FAIL |
| Stress (12) |
7.555075254000000e-12 |
9.677328992000001e-16 |
1.060000000000000e-15 |
7.554107521100799e-12 |
FAIL |
| Stress (13) |
3.253406505000000e-12 |
1.702185288000000e-15 |
1.030000000000000e-14 |
3.251704319712000e-12 |
FAIL |
| Stress (21) |
7.555075254000000e-12 |
9.677329061999999e-16 |
1.060000000000000e-15 |
7.554107521093801e-12 |
FAIL |
| Stress (22) |
-5.662475258000000e-04 |
-5.662478852000001e-04 |
9.570000000000001e-12 |
3.594000001034756e-10 |
FAIL |
| Stress (23) |
3.160576258000000e-12 |
1.173998455000000e-15 |
1.270000000000000e-14 |
3.159402259545000e-12 |
FAIL |
| Stress (31) |
3.253406505000000e-12 |
1.702185288000000e-15 |
1.030000000000000e-14 |
3.251704319712000e-12 |
FAIL |
| Stress (32) |
3.160576258000000e-12 |
1.173998455000000e-15 |
1.270000000000000e-14 |
3.159402259545000e-12 |
FAIL |
| Stress (33) |
-5.662475578000000e-04 |
-5.662478851000000e-04 |
9.680000000000001e-12 |
3.273000000365844e-10 |
FAIL |