Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147386000000e+01 -2.663147368000000e+01 1.910000000000000e-06 -1.800000006824121e-07 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430454017000000e+01 -1.430454004000000e+01 1.680000000000000e-06 -1.300000000981072e-07 PASS
Hartree energy 2.808160870000000e+00 2.808160820000000e+00 2.580000000000000e-07 4.999999969612645e-08 PASS
Int[n*v_xc] -5.429691260000000e+00 -5.429691239999999e+00 2.710000000000000e-07 -2.000000076662900e-08 PASS
Exchange energy -3.895537020000000e+00 -3.895537000000000e+00 1.950000000000000e-07 -1.999999987845058e-08 PASS
Correlation energy -3.068105700000000e-01 -3.068105700000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.199236280000000e+01 1.199236257000000e+01 6.710000000000000e-07 2.300000012667169e-07 PASS
External energy -2.648353336000000e+01 -2.648353308000000e+01 8.250000000000000e-07 -2.799999982983081e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.018990000000000e-01 9.013460000000000e-01 6.080000000000000e-04 5.530000000000257e-04 PASS
Stress (11) -5.118346230000000e-04 -5.118319586000000e-04 5.380000000000000e-09 -2.664400000000448e-09 PASS
Stress (22) -5.016049972000000e-04 -5.016037000000000e-04 5.670000000000000e-09 -1.297199999977447e-09 PASS
Stress (33) 1.182662750000000e-03 1.182662115000000e-03 4.410000000000000e-09 6.350000000647504e-10 PASS
Stress (12) 8.859115751000000e-06 8.858381031000001e-06 8.130000000000000e-10 7.347199999987325e-10 PASS
Stress (21) 8.859115751000000e-06 8.858381031000001e-06 8.130000000000000e-10 7.347199999987325e-10 PASS
Stress (23) -4.276367171000000e-19 -5.492114310000000e-19 2.700000000000000e-18 1.215747139000001e-19 PASS
Stress (32) -3.649365660000000e-19 -5.173643740000001e-19 2.660000000000000e-18 1.524278080000001e-19 PASS
Stress (31) 4.003074460000000e-19 -3.239596280000000e-19 2.430000000000000e-18 7.242670740000001e-19 PASS
Stress (13) 5.233682426000000e-19 -3.739424690000000e-19 2.200000000000000e-18 8.973107116000001e-19 PASS
Pressure (H/b^3) -5.640770980000000e-05 -5.640885380000001e-05 5.110000000000000e-09 1.144000000002780e-09 PASS
Pressure (GPa) -1.659572720000000e+00 -1.659606380000000e+00 1.500000000000000e-04 3.366000000015745e-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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