Input 12-vdw_solid_c6.02-gs_graphene.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.210000000000000e-14 0.000000000000000e+00 PASS
Total energy -1.133227774000000e+01 -1.133227774000000e+01 5.670000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.711489000000000e+00 -3.711489000000000e+00 1.860000000000000e-05 4.440892098500626e-16 PASS
Hartree energy -1.111141624000000e+01 -1.111141624000000e+01 5.560000000000000e-08 -1.776356839400250e-15 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Exchange energy -3.202543960000000e+00 -3.202543960000000e+00 1.600000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.313107400000000e-01 -3.313107400000000e-01 1.660000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 8.634094930000000e+00 8.634094930000000e+00 4.320000000000000e-07 0.000000000000000e+00 PASS
External energy 1.448224885000000e+01 1.448224885000000e+01 7.240000000000000e-13 -1.776356839400250e-15 PASS
van der Waals energy -3.361240000000000e-03 -3.361250000000000e-03 1.680000000000000e-07 9.999999999940612e-09 PASS
C6 eff C1-C1 3.292160000000000e+01 3.292160000000000e+01 1.650000000000000e-03 0.000000000000000e+00 PASS
C6 eff C1-C2 3.294110000000000e+01 3.294119999999999e+01 1.650000000000000e-03 -9.999999999621423e-05 PASS
C6 eff C2-C1 3.294110000000000e+01 3.294119999999999e+01 1.650000000000000e-03 -9.999999999621423e-05 PASS
C6 eff C2-C2 3.296070000000000e+01 3.296020000000000e+01 1.650000000000000e-03 5.000000000023874e-04 PASS
Force C1 (x) -3.294255240000000e-07 -3.294255240000000e-07 1.650000000000000e-14 0.000000000000000e+00 PASS
Force C1 (y) 7.420397650000000e-08 7.420397660000000e-08 3.710000000000000e-15 -9.999999506879345e-17 PASS
Force C1 (z) -3.327363240000000e-16 -1.911449320000000e-15 4.460000000000000e-15 1.578712996000000e-15 PASS
Force C2 (x) 3.294255240000000e-07 3.294255240000000e-07 1.650000000000000e-14 0.000000000000000e+00 PASS
Force C2 (y) -7.420397650000000e-08 -7.420397660000000e-08 3.710000000000000e-15 9.999999506879345e-17 PASS
Force C2 (z) -1.502095210000000e-16 0.000000000000000e+00 4.000000000000000e-15 -1.502095210000000e-16 PASS
Compare to other inputs