Input 05-output.02-gs.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.199499095000000e+01 | -1.199499095000000e+01 | 5.999999999999999e-08 | 0.000000000000000e+00 | PASS |
| Geometry | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| DX Origin | -2.645886000000000e+00 | -2.645886000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| DX Delta | 2.645890000000000e-01 | 2.645890000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| DX value 1 | 1.669942847100000e-04 | 1.669942847100000e-04 | 8.350000000000000e-14 | 0.000000000000000e+00 | PASS |
| DX value 2 | 1.133485125962000e-03 | 1.133485125962000e-03 | 5.670000000000000e-15 | 0.000000000000000e+00 | PASS |
| vtk origin | -2.645890000000000e+00 | -2.645886000000000e+00 | 1.000000000000000e-05 | -4.000000000115023e-06 | PASS |
| vtk spacing | 2.645890000000000e-01 | 2.645890000000000e-01 | 1.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| vtk dim density | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| vtk dim grad_v0 | 3.000000000000000e+00 | 3.000000000000000e+00 | 1.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Axis pos 1 | -2.645886042950000e+00 | -2.645886042950000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Axis pos 9 | -5.291772085899999e-01 | -5.291772085899999e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Axis pos 17 | 1.587531625770000e+00 | 1.587531625770000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Axis value 1 | 2.912178966053610e-06 | 2.912178966086420e-06 | 9.740000000000000e-17 | -3.281024472836895e-17 | PASS |
| Axis value 9 | 2.759541183663520e-01 | 2.759541183663524e-01 | 2.760000000000000e-15 | -4.440892098500626e-16 | PASS |
| Axis value 17 | 6.570533651685480e-03 | 6.570533651685440e-03 | 3.290000000000000e-16 | 3.989863994746656e-17 | PASS |
| Plane pos 10 Y | -2.381297438655000e+00 | -2.381297438655000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Plane pos 10 Z | -1.058354417180000e+00 | -1.058354417180000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Plane pos 30 Y | -2.116708834360000e+00 | -2.116708834360000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Plane pos 30 Z | 1.058354417180000e+00 | 1.058354417180000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Plane pos 295 Y | 1.587531625770000e+00 | 1.587531625770000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Plane pos 295 Z | 2.645886042950000e-01 | 2.645886042950000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Plane value 10 | 2.234822034665130e-05 | 2.234822034667115e-05 | 6.990000000000000e-17 | -1.985106415185178e-17 | PASS |
| Plane value 30 | 1.897735924800080e-04 | 1.897735924800070e-04 | 9.500000000000000e-14 | 1.002887009549092e-18 | PASS |
| Plane value 295 | 6.066389215166480e-03 | 6.066389215166420e-03 | 3.030000000000000e-16 | 5.984795992119984e-17 | PASS |
| Plane value 10 Grad-y v0 | -1.426671572786820e+01 | -1.426671572786820e+01 | 7.130000000000000e-13 | 0.000000000000000e+00 | PASS |
| XCrySDen geometry | 2.645886000000000e+00 | 2.645886000000000e+00 | 7.130000000000000e-13 | 0.000000000000000e+00 | PASS |
| XCrySDen wf 1 | 2.645886000000000e+00 | 2.645886000000000e+00 | 7.130000000000000e-13 | 0.000000000000000e+00 | PASS |
| XCrySDen wf 2 | 5.291772000000000e+00 | 5.291772000000000e+00 | 7.130000000000000e-13 | 0.000000000000000e+00 | PASS |
| XCrySDen wf 3 | 1.054410029564900e-02 | 1.054384373128400e-02 | 1.000000000000000e-06 | 2.565643650014743e-07 | PASS |
| XCrySDen wf 4 | 7.238581592142000e-03 | 7.238401100039000e-03 | 1.000000000000000e-06 | 1.804921030005083e-07 | PASS |
| wf-st00001.axis_x 2 coordinate | -2.645886042950000e+00 | -2.645886042950000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.axis_x 3 coordinate | -2.381297438655000e+00 | -2.381297438655000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.axis_x 11 coordinate | -2.645886042950000e-01 | -2.645886042950000e-01 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.axis_x 12 coordinate | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.axis_x 21 coordinate | 2.381297438655000e+00 | 2.381297438655000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.axis_x 22 coordinate | 2.645886042950000e+00 | 2.645886042950000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.axis_x 2 value | 1.706468592537800e-03 | 1.706419008572920e-03 | 1.000000000000000e-06 | 4.958396487993698e-08 | PASS |
| wf-st00001.axis_x 3 value | 1.194449587091860e-02 | 1.194423521022210e-02 | 1.000000000000000e-06 | 2.606606965011721e-07 | PASS |
| wf-st00001.axis_x 11 value | 8.516417822056830e-01 | 8.516417759325841e-01 | 1.000000000000000e-06 | 6.273098929199250e-09 | PASS |
| wf-st00001.axis_x 12 value | 1.046840010679180e+00 | 1.046840001503170e+00 | 1.000000000000000e-06 | 9.176009951872288e-09 | PASS |
| wf-st00001.axis_x 21 value | 1.194449587091860e-02 | 1.194423521022210e-02 | 1.000000000000000e-06 | 2.606606965011721e-07 | PASS |
| wf-st00001.axis_x 22 value | 1.706468592537800e-03 | 1.706419008572920e-03 | 1.000000000000000e-06 | 4.958396487993698e-08 | PASS |
| wf-st00001.plane_x 7 coordinate_x | -2.645886042950000e+00 | -2.645886042950000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 9 coordinate_x | -2.381297438655000e+00 | -2.381297438655000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 35 coordinate_x | -1.852120230065000e+00 | -1.852120230065000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 36 coordinate_x | -1.852120230065000e+00 | -1.852120230065000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 78 coordinate_x | -1.322943021475000e+00 | -1.322943021475000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 328 coordinate_x | 2.116708834360000e+00 | 2.116708834360000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 7 coordinate_y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 9 coordinate_y | -1.058354417180000e+00 | -1.058354417180000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 35 coordinate_y | -1.322943021475000e+00 | -1.322943021475000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 36 coordinate_y | -1.058354417180000e+00 | -1.058354417180000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 78 coordinate_y | 7.937658128850000e-01 | 7.937658128850000e-01 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 328 coordinate_y | 7.937658128850000e-01 | 7.937658128850000e-01 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| wf-st00001.plane_x 7 value | 1.706468592537800e-03 | 1.706419008572920e-03 | 1.000000000000000e-06 | 4.958396487993698e-08 | PASS |
| wf-st00001.plane_x 9 value | 4.727377001871280e-03 | 4.727222349564690e-03 | 1.000000000000000e-06 | 1.546523065894256e-07 | PASS |
| wf-st00001.plane_x 35 value | 1.806368591772340e-02 | 1.806327354251150e-02 | 1.000000000000000e-06 | 4.123752119014612e-07 | PASS |
| wf-st00001.plane_x 36 value | 2.660263797736570e-02 | 2.660223338101610e-02 | 1.000000000000000e-06 | 4.045963496006333e-07 | PASS |
| wf-st00001.plane_x 78 value | 8.796343533477100e-02 | 8.796343828957705e-02 | 1.000000000000000e-06 | -2.954806052613002e-09 | PASS |
| wf-st00001.plane_x 328 value | 1.918020055545480e-02 | 1.917981944187900e-02 | 1.000000000000000e-06 | 3.811135758022277e-07 | PASS |