Input 05-carbon_dojo_pbesol.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.551964218300000e+02 -1.551960517750000e+02 4.000000000000000e-04 -3.700549999905434e-04 PASS
Eigenvalue [1up] -1.452914000000000e+01 -1.452914500000000e+01 2.310000000000000e-05 4.999999999810711e-06 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.166644700000000e+01 -1.166647000000000e+01 5.830000000000000e-05 2.300000000055036e-05 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -6.071699000000000e+00 -6.071660000000000e+00 4.120000000000000e-05 -3.900000000012227e-05 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.466082000000000e+00 -3.466069000000000e+00 1.730000000000000e-05 -1.300000000004076e-05 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -6.071699000000000e+00 -6.071660000000000e+00 4.120000000000000e-05 -3.900000000012227e-05 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.466082000000000e+00 -3.466069000000000e+00 1.730000000000000e-05 -1.300000000004076e-05 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -6.071699000000000e+00 -6.071660000000000e+00 4.120000000000000e-05 -3.900000000012227e-05 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.466082000000000e+00 -3.466069000000000e+00 1.730000000000000e-05 -1.300000000004076e-05 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs