Input 05-carbon_dojo_pbesol.01-gs.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.551957696100000e+02 -1.551960517750000e+02 4.000000000000000e-04 2.821649999873443e-04 PASS
Eigenvalue [1up] -1.452916600000000e+01 -1.452914500000000e+01 2.310000000000000e-05 -2.100000000027080e-05 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.166651300000000e+01 -1.166647000000000e+01 5.830000000000000e-05 -4.299999999979320e-05 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -6.071633000000000e+00 -6.071660000000000e+00 4.120000000000000e-05 2.699999999933311e-05 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.466067000000000e+00 -3.466069000000000e+00 1.730000000000000e-05 2.000000000279556e-06 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -6.071633000000000e+00 -6.071660000000000e+00 4.120000000000000e-05 2.699999999933311e-05 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.466067000000000e+00 -3.466069000000000e+00 1.730000000000000e-05 2.000000000279556e-06 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -6.071633000000000e+00 -6.071660000000000e+00 4.120000000000000e-05 2.699999999933311e-05 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.466067000000000e+00 -3.466069000000000e+00 1.730000000000000e-05 2.000000000279556e-06 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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