Input 07-sic.01-gs.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > 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 -2.079703686000000e+01 -2.079684332000000e+01 2.940000000000000e-04 -1.935399999979381e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.357634350000000e+00 -5.357531500000000e+00 1.350000000000000e-04 -1.028499999993215e-04 PASS
Hartree energy 1.803609792000000e+01 1.803583342000000e+01 3.340000000000000e-04 2.645000000001119e-04 PASS
Int[n*v_xc] -5.879639240000000e+00 -5.879242529999999e+00 4.370000000000000e-04 -3.967100000012991e-04 PASS
Exchange energy -3.282943830000000e+00 -3.282713600000000e+00 2.540000000000000e-04 -2.302299999996649e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.815701670000000e+00 7.815781420000000e+00 1.470000000000000e-04 -7.974999999937893e-05 PASS
External energy -4.336589243000000e+01 -4.336579996000000e+01 4.570000000000000e-04 -9.246999999845684e-05 PASS
Eigenvalue 1 -1.051620000000000e+00 -1.051616000000000e+00 1.430000000000000e-05 -4.000000000115023e-06 PASS
Eigenvalue 2 -5.424070000000000e-01 -5.424040000000000e-01 2.710000000000000e-05 -2.999999999975245e-06 PASS
Eigenvalue 3 -5.424000000000000e-01 -5.423710000000000e-01 3.300000000000000e-05 -2.899999999994574e-05 PASS
Eigenvalue 4 -5.423890000000000e-01 -5.423660000000000e-01 2.710000000000000e-05 -2.299999999999525e-05 PASS
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