Input 09-spinors.02-rmmdiis.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_mpi_debug_autotools: [foss2023a-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 -1.766472700000000e-01 -1.766472700000000e-01 8.830000000000000e-08 0.000000000000000e+00 PASS
External energy -3.027406400000000e-01 -3.027406400000000e-01 1.510000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue -8.550099999999999e-02 -8.549600000000002e-02 4.270000000000000e-05 -4.999999999977245e-06 PASS
<Sx> 3.536000000000000e-01 3.536000000000000e-01 1.770000000000000e-03 0.000000000000000e+00 PASS
<Sy> 3.536000000000000e-01 3.536000000000000e-01 1.770000000000000e-03 0.000000000000000e+00 PASS
<Sz> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
mx 7.071070000000000e-01 7.071070000000000e-01 3.540000000000000e-05 0.000000000000000e+00 PASS
my 7.071070000000000e-01 7.071070000000000e-01 3.540000000000000e-05 0.000000000000000e+00 PASS
mz 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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