Input 05-output.02-gs.inp

Commits > Commit 15b914f6cf8a906b04634cf1151edac44a3f54fa > Run spack_foss-2023a_serial_debug

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 2.912178966055940e-06 2.912178966086420e-06 9.740000000000000e-17 -3.048005709047237e-17 PASS
Axis value 9 2.759541183663520e-01 2.759541183663524e-01 2.760000000000000e-15 -4.440892098500626e-16 PASS
Axis value 17 6.570533651685490e-03 6.570533651685440e-03 3.290000000000000e-16 5.030698080332741e-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 2.234822034665290e-05 2.234822034667115e-05 6.990000000000000e-17 -1.824847781564665e-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 1.706468592537810e-03 1.706419008572920e-03 1.000000000000000e-06 4.958396489012848e-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 8.516417822056820e-01 8.516417759325841e-01 1.000000000000000e-06 6.273097929998528e-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 1.706468592537810e-03 1.706419008572920e-03 1.000000000000000e-06 4.958396489012848e-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 1.706468592537810e-03 1.706419008572920e-03 1.000000000000000e-06 4.958396489012848e-08 PASS
wf-st00001.plane_x 9 value 4.727377001871270e-03 4.727222349564690e-03 1.000000000000000e-06 1.546523065798847e-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 2.660263797736580e-02 2.660223338101610e-02 1.000000000000000e-06 4.045963497012472e-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
Compare to other inputs