Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_mpi

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147369000000e+01 -2.663147368000000e+01 1.910000000000000e-06 -1.000000082740371e-08 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430453996000000e+01 -1.430454004000000e+01 1.680000000000000e-06 7.999999951380232e-08 PASS
Hartree energy 2.808160920000000e+00 2.808160820000000e+00 2.580000000000000e-07 9.999999983634211e-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 1.199236279000000e+01 1.199236257000000e+01 6.710000000000000e-07 2.200000004393132e-07 PASS
External energy -2.648353337000000e+01 -2.648353308000000e+01 8.250000000000000e-07 -2.899999991257118e-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) -5.118334290000000e-04 -5.118319586000000e-04 5.380000000000000e-09 -1.470400000000947e-09 PASS
Stress (22) -5.016055177000000e-04 -5.016037000000000e-04 5.670000000000000e-09 -1.817699999957616e-09 PASS
Stress (33) 1.182663283000000e-03 1.182662115000000e-03 4.410000000000000e-09 1.168000000103392e-09 PASS
Stress (12) 8.857631011000000e-06 8.858381031000001e-06 8.130000000000000e-10 -7.500200000012936e-10 PASS
Stress (21) 8.857631011000000e-06 8.858381031000001e-06 8.130000000000000e-10 -7.500200000012936e-10 PASS
Stress (23) -7.502425177000000e-20 -5.492114310000000e-19 2.700000000000000e-18 4.741871792300000e-19 PASS
Stress (32) -1.116330765000000e-20 -5.173643740000001e-19 2.660000000000000e-18 5.062010663500000e-19 PASS
Stress (31) -3.168869076000000e-18 -3.239596280000000e-19 2.430000000000000e-18 -2.844909448000000e-18 FAIL
Stress (13) -3.015799179000000e-18 -3.739424690000000e-19 2.200000000000000e-18 -2.641856710000000e-18 FAIL
Pressure (H/b^3) -5.640811220000000e-05 -5.640885380000001e-05 5.110000000000000e-09 7.416000000033608e-10 PASS
Pressure (GPa) -1.659584560000000e+00 -1.659606380000000e+00 1.500000000000000e-04 2.181999999995021e-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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