Input 13-primitive.02-graphene.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cuda_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.145703599000000e+01 -1.145703855000000e+01 2.750000000000000e-06 2.560000000428886e-06 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Exchange energy -3.036481600000000e+00 -3.036481640000000e+00 1.520000000000000e-07 3.999999975690116e-08 PASS
Correlation energy -4.385009000000000e-01 -4.385007800000000e-01 2.190000000000000e-07 -1.200000000478596e-07 PASS
Eigenvalues sum -4.007707330000000e+00 -4.007709240000000e+00 2.050000000000000e-06 1.909999999938350e-06 PASS
Hartree energy -1.128225426000000e+01 -1.128225359000000e+01 7.150000000000000e-07 -6.700000003689865e-07 PASS
Kinetic energy 8.317310040000001e+00 8.317310365000001e+00 4.240000000000000e-07 -3.250000002452680e-07 PASS
External energy 1.478301920000000e+01 1.478301820000000e+01 1.070000000000000e-06 9.999999992515995e-07 PASS
k-point 26 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 26 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 26 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -8.751160000000000e-01 -8.751290000000000e-01 4.380000000000000e-05 1.300000000004076e-05 PASS
Eigenvalue 2 -4.495580000000000e-01 -4.495570000000000e-01 2.250000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 3 -2.814100000000000e-01 -2.814100000000000e-01 1.410000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 4 -2.814100000000000e-01 -2.814100000000000e-01 1.410000000000000e-04 0.000000000000000e+00 PASS
k-point 34 (x) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
k-point 34 (y) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
k-point 34 (z) 0.000000000000000e+00 0.000000000000000e+00 1.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -6.213890000000000e-01 -6.213900000000000e-01 3.110000000000000e-04 1.000000000028756e-06 PASS
Eigenvalue 2 -6.206350000000000e-01 -6.206360000000000e-01 3.100000000000000e-05 9.999999999177334e-07 PASS
Eigenvalue 3 -5.601100000000000e-01 -5.601110000000000e-01 2.800000000000000e-05 1.000000000028756e-06 PASS
Eigenvalue 4 -1.676830000000000e-01 -1.676820000000000e-01 8.379999999999999e-06 -1.000000000001000e-06 PASS
Compare to other inputs