Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_mpi

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147381000000e+01 -2.663147368000000e+01 1.910000000000000e-06 -1.300000000981072e-07 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430454009000000e+01 -1.430454004000000e+01 1.680000000000000e-06 -5.000000058430487e-08 PASS
Hartree energy 2.808160910000000e+00 2.808160820000000e+00 2.580000000000000e-07 8.999999945302761e-08 PASS
Int[n*v_xc] -5.429691290000000e+00 -5.429691239999999e+00 2.710000000000000e-07 -5.000000058430487e-08 PASS
Exchange energy -3.895537050000000e+00 -3.895537000000000e+00 1.950000000000000e-07 -5.000000014021566e-08 PASS
Correlation energy -3.068105700000000e-01 -3.068105700000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.199236281000000e+01 1.199236257000000e+01 6.710000000000000e-07 2.400000003177638e-07 PASS
External energy -2.648353338000000e+01 -2.648353308000000e+01 8.250000000000000e-07 -2.999999999531155e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.008380000000000e-01 9.013460000000000e-01 6.080000000000000e-04 -5.079999999999529e-04 PASS
Stress (11) -5.118337814000000e-04 -5.118319586000000e-04 5.380000000000000e-09 -1.822800000023973e-09 PASS
Stress (22) -5.016057546000000e-04 -5.016037000000000e-04 5.670000000000000e-09 -2.054600000008476e-09 PASS
Stress (33) 1.182662602000000e-03 1.182662115000000e-03 4.410000000000000e-09 4.870000002224484e-10 PASS
Stress (12) 8.857731033000000e-06 8.858381031000001e-06 8.130000000000000e-10 -6.499980000007827e-10 PASS
Stress (21) 8.857731033000000e-06 8.858381031000001e-06 8.130000000000000e-10 -6.499980000007827e-10 PASS
Stress (23) -1.245917256000000e-18 -5.492114310000000e-19 2.700000000000000e-18 -6.967058250000000e-19 PASS
Stress (32) -1.182056312000000e-18 -5.173643740000001e-19 2.660000000000000e-18 -6.646919379999999e-19 PASS
Stress (31) -1.108207626000000e-18 -3.239596280000000e-19 2.430000000000000e-18 -7.842479979999999e-19 PASS
Stress (13) -9.551377298000000e-19 -3.739424690000000e-19 2.200000000000000e-18 -5.811952608000000e-19 PASS
Pressure (H/b^3) -5.640768860000000e-05 -5.640885380000001e-05 5.110000000000000e-09 1.165200000003449e-09 PASS
Pressure (GPa) -1.659572100000000e+00 -1.659606380000000e+00 1.500000000000000e-04 3.427999999994213e-05 PASS
vdW Stress (11) -2.387059073000000e-04 -2.387059073000000e-04 5.000000000000000e-09 0.000000000000000e+00 PASS
vdW Stress (22) -2.387059073000000e-04 -2.387059073000000e-04 5.000000000000000e-09 0.000000000000000e+00 PASS
vdW Stress (33) -2.393470048000000e-04 -2.393470048000000e-04 5.000000000000000e-09 0.000000000000000e+00 PASS
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