Input 23-hybrids.04-parstates.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 6.180000000000000e-06 0.000000000000000e+00 PASS
Total energy -8.008290049999999e+00 -8.008290040000000e+00 4.000000000000000e-07 -9.999999051046871e-09 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -2.959102800000000e-01 -2.959102600000000e-01 5.500000000000000e-08 -2.000000004498403e-08 PASS
Hartree energy 5.832466400000000e-01 5.832466300000000e-01 2.920000000000000e-07 1.000000005024759e-08 PASS
Kinetic energy 3.130348740000000e+00 3.130348730000000e+00 1.570000000000000e-07 9.999999939225290e-09 PASS
External energy -1.335229760000000e+00 -1.335229750000000e+00 6.680000000000000e-08 -9.999999939225290e-09 PASS
k-point 2 (x) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -2.656430000000000e-01 -2.656430000000000e-01 1.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -4.933600000000000e-02 -4.933600000000000e-02 2.470000000000000e-07 6.938893903907228e-18 PASS
Eigenvalue 3 1.236880000000000e-01 1.236890000000000e-01 6.180000000000000e-06 -9.999999999871223e-07 PASS
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