Input 06-carbon_dojo_pbe.01-gs.inp

Commits > Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 > Run foss_cuda_autotools: [foss2022a-cuda-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 -1.559708245600000e+02 -1.559708245600000e+02 7.800000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue [1up] -1.433555800000000e+01 -1.433555800000000e+01 7.170000000000000e-06 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.135960600000000e+01 -1.135960600000000e+01 5.680000000000000e-06 0.000000000000000e+00 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -5.772830000000000e+00 -5.772560000000000e+00 2.890000000000000e-04 -2.699999999995484e-04 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.027786000000000e+00 -3.027786000000000e+00 1.510000000000000e-05 0.000000000000000e+00 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -5.772830000000000e+00 -5.772560000000000e+00 2.890000000000000e-04 -2.699999999995484e-04 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.027786000000000e+00 -3.027786000000000e+00 1.510000000000000e-05 0.000000000000000e+00 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -5.772830000000000e+00 -5.772560000000000e+00 2.890000000000000e-04 -2.699999999995484e-04 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.027786000000000e+00 -3.027786000000000e+00 1.510000000000000e-05 0.000000000000000e+00 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs