Input 12-vdw_solid_c6.02-gs_graphene.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_mpi_debug_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.210000000000000e-14 0.000000000000000e+00 PASS
Total energy -1.133241642000000e+01 -1.133241642000000e+01 5.670000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.711466380000000e+00 -3.711466380000000e+00 1.860000000000000e-07 -4.440892098500626e-16 PASS
Hartree energy -1.111124844000000e+01 -1.111124844000000e+01 5.560000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Exchange energy -3.202569470000000e+00 -3.202569470000000e+00 1.600000000000000e-07 4.440892098500626e-16 PASS
Correlation energy -3.313085100000000e-01 -3.313085100000000e-01 1.660000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 8.634409590000001e+00 8.634409589999999e+00 4.320000000000000e-07 1.776356839400250e-15 PASS
External energy 1.448165089000000e+01 1.448165089000000e+01 7.240000000000000e-08 -1.776356839400250e-15 PASS
van der Waals energy -3.361170000000000e-03 -3.361250000000000e-03 1.680000000000000e-07 7.999999999995858e-08 PASS
C6 eff C1-C1 3.292040000000000e+01 3.292160000000000e+01 1.650000000000000e-03 -1.199999999997203e-03 PASS
C6 eff C1-C2 3.294000000000000e+01 3.294119999999999e+01 1.650000000000000e-03 -1.199999999997203e-03 PASS
C6 eff C2-C1 3.294000000000000e+01 3.294119999999999e+01 1.650000000000000e-03 -1.199999999997203e-03 PASS
C6 eff C2-C2 3.295960000000000e+01 3.296020000000000e+01 1.650000000000000e-03 -5.999999999986017e-04 PASS
Force C1 (x) -3.294195330000000e-07 -3.294195330000000e-07 1.650000000000000e-14 0.000000000000000e+00 PASS
Force C1 (y) 7.420308550000000e-08 7.420308530000000e-08 3.710000000000000e-15 2.000000033724767e-16 PASS
Force C1 (z) -4.383813910000000e-16 -1.911449320000000e-15 4.460000000000000e-15 1.473067929000000e-15 PASS
Force C2 (x) 3.294195330000000e-07 3.294195330000000e-07 1.650000000000000e-14 0.000000000000000e+00 PASS
Force C2 (y) -7.420308550000000e-08 -7.420308530000000e-08 3.710000000000000e-15 -2.000000033724767e-16 PASS
Force C2 (z) 4.383813910000000e-16 0.000000000000000e+00 4.000000000000000e-15 4.383813910000000e-16 PASS
Compare to other inputs