Input 07-sic.02-scdm.inp

Commits > Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 > Run foss-cmake-zen4: [foss2023a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.710000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.092812122000000e+01 -2.092809110000000e+01 4.390000000000000e-05 -3.012000000168769e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491548680000000e+00 -5.491537399999999e+00 1.870000000000000e-05 -1.128000000072404e-05 PASS
Hartree energy 1.818234356000000e+01 1.818233000000000e+01 9.090000000000000e-05 1.355999999930191e-05 PASS
Int[n*v_xc] -6.191487170000000e+00 -6.191501380000000e+00 1.920000000000000e-05 1.420999999979244e-05 PASS
Exchange energy -3.445716150000000e+00 -3.445722830000000e+00 9.010000000000000e-06 6.679999999814612e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925536280000000e+00 7.925444940000000e+00 1.020000000000000e-04 9.133999999999531e-05 PASS
External energy -4.359028535000000e+01 -4.359014637000000e+01 1.550000000000000e-04 -1.389800000026753e-04 PASS
Eigenvalue 1 -1.070272000000000e+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 -5.603170000000000e-01 -5.603170000000000e-01 2.800000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -5.544700000000000e-01 -5.544700000000000e-01 2.770000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs