Input 12-vdw_solid_c6.02-gs_graphene.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.210000000000000e-14 0.000000000000000e+00 PASS
Total energy -1.133168837000000e+01 -1.133168837000000e+01 5.670000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.710533360000000e+00 -3.710533360000000e+00 1.860000000000000e-07 4.440892098500626e-16 PASS
Hartree energy -1.111108131000000e+01 -1.111108131000000e+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 -3.202407190000000e+00 -3.202407190000000e+00 1.600000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.313417000000000e-01 -3.313417000000000e-01 1.660000000000000e-06 0.000000000000000e+00 PASS
Kinetic energy 8.632061480000001e+00 8.632061479999999e+00 4.320000000000000e-07 1.776356839400250e-15 PASS
External energy 1.448444413000000e+01 1.448444413000000e+01 7.240000000000000e-08 1.776356839400250e-15 PASS
van der Waals energy -3.361250000000000e-03 -3.361250000000000e-03 1.680000000000000e-07 0.000000000000000e+00 PASS
C6 eff C1-C1 3.292220000000000e+01 3.292220000000000e+01 3.290000000000000e-13 -7.105427357601002e-15 PASS
C6 eff C1-C2 3.294120000000000e+01 3.294119999999999e+01 1.650000000000000e-03 7.105427357601002e-15 PASS
C6 eff C2-C1 3.294120000000000e+01 3.294119999999999e+01 1.650000000000000e-03 7.105427357601002e-15 PASS
C6 eff C2-C2 3.296020000000000e+01 3.296020000000000e+01 1.650000000000000e-03 0.000000000000000e+00 PASS
Force C1 (x) -4.012344870000000e-07 -4.012344870000000e-07 2.010000000000000e-14 -5.293955920339377e-23 PASS
Force C1 (y) 1.261889690000000e-07 1.261889700000000e-07 6.310000000000000e-15 -1.000000003627494e-15 PASS
Force C1 (z) -1.193330520000000e-15 -1.911449320000000e-15 4.460000000000000e-15 7.181188000000001e-16 PASS
Force C2 (x) 4.012344870000000e-07 4.012344870000000e-07 2.010000000000000e-14 5.293955920339377e-23 PASS
Force C2 (y) -1.261889690000000e-07 -1.261889700000000e-07 6.310000000000000e-15 1.000000003627494e-15 PASS
Force C2 (z) 1.193330520000000e-15 0.000000000000000e+00 4.000000000000000e-15 1.193330520000000e-15 PASS
Compare to other inputs