Input 07-sic.02-scdm.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run foss_cuda_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.710000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.092806041000000e+01 -2.092809110000000e+01 4.390000000000000e-05 3.068999999911171e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491527860000000e+00 -5.491537399999999e+00 1.870000000000000e-05 9.539999999752524e-06 PASS
Hartree energy 1.818232083000000e+01 1.818233000000000e+01 9.090000000000000e-05 -9.170000002001188e-06 PASS
Int[n*v_xc] -6.191518600000000e+00 -6.191502320000000e+00 1.780000000000000e-05 -1.628000000053476e-05 PASS
Exchange energy -3.445730310000000e+00 -3.445722830000000e+00 9.010000000000000e-06 -7.480000000281706e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925351310000000e+00 7.925444940000000e+00 1.020000000000000e-04 -9.363000000028876e-05 PASS
External energy -4.359000279000000e+01 -4.359014637000000e+01 1.550000000000000e-04 1.435799999995879e-04 PASS
Eigenvalue 1 -1.070264000000000e+00 -1.070268000000000e+00 5.500000000000000e-06 3.999999999892978e-06 PASS
Eigenvalue 2 -5.607150000000000e-01 -5.607150000000000e-01 2.800000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -5.603160000000000e-01 -5.603170000000000e-01 2.800000000000000e-05 9.999999999177334e-07 PASS
Eigenvalue 4 -5.544690000000000e-01 -5.544700000000000e-01 2.770000000000000e-04 1.000000000028756e-06 PASS
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