Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147797000000e+01 -2.663148037000000e+01 2.640000000000000e-06 2.399999999624924e-06 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430453772000000e+01 -1.430453990000000e+01 2.400000000000000e-06 2.179999997409254e-06 PASS
Hartree energy 2.808168480000000e+00 2.808168730000000e+00 2.750000000000000e-07 -2.500000002569891e-07 PASS
Int[n*v_xc] -5.429693780000000e+00 -5.429693909999999e+00 2.710000000000000e-07 1.299999992099288e-07 PASS
Exchange energy -3.895539180000000e+00 -3.895539280000000e+00 1.950000000000000e-07 9.999999983634211e-08 PASS
Correlation energy -3.068098800000000e-01 -3.068098800000000e-01 1.530000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.199237669000000e+01 1.199237750000000e+01 8.960000000000000e-07 -8.099999995181406e-07 PASS
External energy -2.648355915000000e+01 -2.648356011000000e+01 1.060000000000000e-06 9.599999977183415e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.009030000000000e-01 9.016680000000000e-01 8.420000000000000e-04 -7.650000000000157e-04 PASS
Stress (11) -5.117593075000000e-04 -5.117671054000000e-04 8.580000000000000e-09 7.797899999979416e-09 PASS
Stress (22) -5.015276950000000e-04 -5.015351540000000e-04 8.200000000000001e-09 7.459000000010867e-09 PASS
Stress (33) 1.182758579000000e-03 1.182749305000000e-03 1.020000000000000e-08 9.274000000022639e-09 PASS
Stress (12) 8.860836415000000e-06 8.861317325000000e-06 5.290000000000000e-10 -4.809100000006689e-10 PASS
Stress (21) 8.860836415000000e-06 8.861317325000000e-06 5.290000000000000e-10 -4.809100000006689e-10 PASS
Stress (23) 2.150674925000000e-18 9.625285670000001e-19 2.550000000000000e-18 1.188146358000000e-18 PASS
Stress (32) 2.214535869000000e-18 9.942621500000001e-19 2.520000000000000e-18 1.220273719000000e-18 PASS
Stress (31) -1.121319187000000e-18 -1.242793157000000e-18 2.990000000000000e-18 1.214739700000000e-19 PASS
Stress (13) -9.682492908000000e-19 -1.173019424000000e-18 3.080000000000000e-18 2.047701332000000e-19 PASS
Pressure (H/b^3) -5.649052550000000e-05 -5.648234860000000e-05 8.990000000000000e-09 -8.176899999996442e-09 PASS
Pressure (GPa) -1.662009250000000e+00 -1.661768680000000e+00 2.650000000000000e-04 -2.405700000001065e-04 PASS
vdW Stress (11) -2.387059073000000e-04 -2.387059073000000e-04 1.200000000000000e-12 0.000000000000000e+00 PASS
vdW Stress (22) -2.387059073000000e-04 -2.387059073000000e-04 1.200000000000000e-12 0.000000000000000e+00 PASS
vdW Stress (33) -2.393470048000000e-04 -2.393470048000000e-04 1.200000000000000e-12 2.710505431213761e-20 PASS
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