Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit 917d830e9234ff154f8a96d6b6c157a89a03a450 > Run intel_omp_autotools: [intel2023a-serial]

Matches

Name Value Reference Precision Difference Status
Total energy -2.663148277000000e+01 -2.663148037000000e+01 2.640000000000000e-06 -2.400000003177638e-06 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430454208000000e+01 -1.430453990000000e+01 2.400000000000000e-06 -2.180000000961968e-06 PASS
Hartree energy 2.808168980000000e+00 2.808168730000000e+00 2.750000000000000e-07 2.499999998128999e-07 PASS
Int[n*v_xc] -5.429694040000000e+00 -5.429693909999999e+00 2.710000000000000e-07 -1.300000009862856e-07 PASS
Exchange energy -3.895539390000000e+00 -3.895539280000000e+00 1.950000000000000e-07 -1.100000002196566e-07 PASS
Correlation energy -3.068098800000000e-01 -3.068098800000000e-01 1.530000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.199237832000000e+01 1.199237750000000e+01 8.960000000000000e-07 8.200000003455443e-07 PASS
External energy -2.648356107000000e+01 -2.648356011000000e+01 1.060000000000000e-06 -9.600000012710552e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.009330000000000e-01 9.016680000000000e-01 8.420000000000000e-04 -7.350000000000412e-04 PASS
Stress (11) -5.117749034000000e-04 -5.117671054000000e-04 8.580000000000000e-09 -7.797999999957332e-09 PASS
Stress (22) -5.015426121000000e-04 -5.015351540000000e-04 8.200000000000001e-09 -7.458099999992779e-09 PASS
Stress (33) 1.182740031000000e-03 1.182749305000000e-03 1.020000000000000e-08 -9.274000000022639e-09 PASS
Stress (12) 8.861424226000000e-06 8.861317325000000e-06 5.290000000000000e-10 1.069009999997357e-10 PASS
Stress (21) 8.861424226000000e-06 8.861317325000000e-06 5.290000000000000e-10 1.069009999997357e-10 PASS
Stress (23) 2.062670942000000e-18 9.625285670000001e-19 2.550000000000000e-18 1.100142375000000e-18 PASS
Stress (32) 2.062945058000000e-18 9.942621500000001e-19 2.520000000000000e-18 1.068682908000000e-18 PASS
Stress (31) -5.317287416000000e-19 -1.242793157000000e-18 2.990000000000000e-18 7.110644154000001e-19 PASS
Stress (13) -7.847643199000000e-19 -1.173019424000000e-18 3.080000000000000e-18 3.882551041000000e-19 PASS
Pressure (H/b^3) -5.647417170000000e-05 -5.648234860000000e-05 8.990000000000000e-09 8.176900000003218e-09 PASS
Pressure (GPa) -1.661528100000000e+00 -1.661768680000000e+00 2.650000000000000e-04 2.405800000000458e-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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