Input 07-symmetrization_lda.02-spg16_sym.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -1.999408650000000e+00 | -1.999408650000000e+00 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -5.967474100000000e-01 | -5.967474100000000e-01 | 2.980000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.082476750000000e+00 | -1.082476750000000e+00 | 5.410000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.341333400000000e-01 | 6.341333400000000e-01 | 3.170000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -8.639700900000000e-01 | -8.639700900000000e-01 | 4.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.710283200000000e-01 | -1.710283200000000e-01 | 8.550000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.541579360000000e+00 | 1.541579360000000e+00 | 7.710000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -2.543375520000000e+00 | -2.543375520000000e+00 | 1.270000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -7.123019480000000e-03 | -7.123019480000000e-03 | 3.560000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 6.458499950000000e-03 | 6.458499950000000e-03 | 3.230000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (z) | -3.664658170000000e-02 | -3.664658170000001e-02 | 1.830000000000000e-09 | 6.938893903907228e-18 | PASS |
| Force 2 (x) | 7.123019480000000e-03 | 7.123019480000000e-03 | 3.560000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | -6.458499950000000e-03 | -6.458499950000000e-03 | 3.230000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | -3.664658170000000e-02 | -3.664658170000001e-02 | 1.830000000000000e-09 | 6.938893903907228e-18 | PASS |
| Partial charge 1 | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Density value 1 | 2.308573312450950e-02 | 2.308573312450950e-02 | 1.150000000000000e-15 | 0.000000000000000e+00 | PASS |
| Density value 2 | 3.275049480466620e-02 | 3.275049480466621e-02 | 1.640000000000000e-15 | -6.938893903907228e-18 | PASS |
| Bader value 1 | 1.914034731022080e-02 | 1.914034731022040e-02 | 9.570000000000000e-16 | 3.955169525227120e-16 | PASS |
| Bader value 2 | 1.403173758343900e-02 | 1.403173758343900e-02 | 7.020000000000000e-15 | -1.734723475976807e-18 | PASS |
| Eigenvalue [ k=1, n=1 ] | -3.947330000000000e-01 | -3.947260000000000e-01 | 1.970000000000000e-05 | -6.999999999979245e-06 | PASS |
| Eigenvalue [ k=1, n=2 ] | -1.301860000000000e-01 | -1.301860000000000e-01 | 6.510000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.142730000000000e-01 | -1.142730000000000e-01 | 5.710000000000000e-06 | 0.000000000000000e+00 | PASS |