Input 23-hybrids.01-ace.inp

Commits > Commit 97b4f3224f9be7c1ae7006b6639b45be6cefbdcd > Run cmake_foss_2022a_min_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 -1.789442298000000e+01 -1.789442298000000e+01 8.950000000000000e-08 -3.552713678800501e-15 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -1.788695806000000e+01 -1.788695806000000e+01 8.940000000000001e-08 -3.552713678800501e-15 PASS
Hartree energy 7.464910000000000e-03 7.464910000000000e-03 3.730000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.701107200000000e-01 2.701107200000000e-01 1.350000000000000e-07 0.000000000000000e+00 PASS
External energy -1.691481625000000e+01 -1.691481625000000e+01 8.460000000000000e-08 0.000000000000000e+00 PASS
k-point 2 (x) 2.500000000000000e-02 2.500000000000000e-02 1.000000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue 1 -9.128650000000000e+00 -9.128650000000000e+00 4.560000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 2 -7.118487000000000e+00 -7.118487000000000e+00 3.560000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -6.947847000000000e+00 -6.947847000000000e+00 3.470000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs