Input 16-platinum_psp8.01-gs.inp

Commits > Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d > Run cuda-mpi-omp: [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 -1.192541288100000e+02 -1.192541254000000e+02 4.890000000000000e-06 -3.410000005032998e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.061439905000000e+01 -2.061439917000000e+01 1.340000000000000e-06 1.199999992707035e-07 PASS
Hartree energy 1.021574686500000e+02 1.021574649900000e+02 3.690000000000000e-06 3.659999990190954e-06 PASS
Int[n*v_xc] -1.478418674000000e+01 -1.478418634000000e+01 4.350000000000000e-07 -4.000000011217253e-07 PASS
Exchange energy -1.014150193000000e+01 -1.014150150000000e+01 5.070000000000000e-07 -4.300000000512227e-07 PASS
Correlation energy -1.124945910000000e+00 -1.124945880000000e+00 5.620000000000000e-08 -3.000000003972048e-08 PASS
Kinetic energy 3.597181395000000e+01 3.597181190500000e+01 2.580000000000000e-06 2.044999995121088e-06 PASS
External energy -2.461169601400000e+02 -2.461169548000000e+02 5.870000000000000e-06 -5.340000001297085e-06 PASS
Eigenvalue [1] -3.623846000000000e+00 -3.623846000000000e+00 1.810000000000000e-05 0.000000000000000e+00 PASS
Occupation [1] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2] -1.984782000000000e+00 -1.984782000000000e+00 9.920000000000000e-06 0.000000000000000e+00 PASS
Occupation [2] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [3] -1.984782000000000e+00 -1.984782000000000e+00 9.920000000000000e-06 0.000000000000000e+00 PASS
Occupation [3] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [4] -1.984782000000000e+00 -1.984782000000000e+00 9.920000000000000e-06 0.000000000000000e+00 PASS
Occupation [4] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [5] -1.480750000000000e-01 -1.480750000000000e-01 7.400000000000000e-06 0.000000000000000e+00 PASS
Occupation [5] 1.929406000000000e+00 1.952869000000000e+00 1.000000000000000e-01 -2.346300000000001e-02 PASS
Eigenvalue [6] -1.480750000000000e-01 -1.480750000000000e-01 7.400000000000000e-06 0.000000000000000e+00 PASS
Occupation [6] 1.929406000000000e+00 1.929405000000000e+00 9.650000000000001e-06 1.000000000139778e-06 PASS
Eigenvalue [7] -1.455520000000000e-01 -1.455490000000000e-01 7.280000000000000e-06 -2.999999999975245e-06 PASS
Occupation [7] 1.864459000000000e+00 1.864458000000000e+00 9.320000000000001e-06 1.000000000139778e-06 PASS
Eigenvalue [8] -1.455520000000000e-01 -1.455490000000000e-01 7.280000000000000e-06 -2.999999999975245e-06 PASS
Occupation [8] 1.864458000000000e+00 1.864458000000000e+00 9.320000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue [9] -1.455520000000000e-01 -1.455490000000000e-01 7.280000000000000e-06 -2.999999999975245e-06 PASS
Occupation [9] 1.864458000000000e+00 1.864457000000000e+00 9.320000000000001e-06 1.000000000139778e-06 PASS
Eigenvalue [10] -1.323360000000000e-01 -1.323360000000000e-01 6.620000000000000e-06 0.000000000000000e+00 PASS
Occupation [10] 5.478140000000000e-01 5.478170000000000e-01 2.740000000000000e-05 -2.999999999975245e-06 PASS
Eigenvalue [11] 1.318840000000000e-01 1.318840000000000e-01 6.590000000000000e-06 0.000000000000000e+00 PASS
Occupation [11] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [12] 1.318840000000000e-01 1.318840000000000e-01 6.590000000000000e-06 0.000000000000000e+00 PASS
Occupation [12] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [13] 1.318840000000000e-01 1.318840000000000e-01 6.590000000000000e-06 0.000000000000000e+00 PASS
Occupation [13] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs