Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_intel-2023a_serial

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147542000000e+01 -2.663147368000000e+01 1.910000000000000e-06 -1.740000001859698e-06 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430454157000000e+01 -1.430454004000000e+01 1.680000000000000e-06 -1.530000000471432e-06 PASS
Hartree energy 2.808161050000000e+00 2.808160820000000e+00 2.580000000000000e-07 2.299999994903601e-07 PASS
Int[n*v_xc] -5.429691330000000e+00 -5.429691239999999e+00 2.710000000000000e-07 -9.000000034120603e-08 PASS
Exchange energy -3.895537080000000e+00 -3.895537000000000e+00 1.950000000000000e-07 -7.999999995789153e-08 PASS
Correlation energy -3.068105700000000e-01 -3.068105700000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.199236306000000e+01 1.199236257000000e+01 6.710000000000000e-07 4.900000014629313e-07 PASS
External energy -2.648353374000000e+01 -2.648353308000000e+01 8.250000000000000e-07 -6.599999977652260e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.010320000000001e-01 9.013460000000000e-01 6.080000000000000e-04 -3.139999999999254e-04 PASS
Stress (11) -5.118362834000000e-04 -5.118319586000000e-04 5.380000000000000e-09 -4.324800000001135e-09 PASS
Stress (22) -5.016066525000000e-04 -5.016037000000000e-04 5.670000000000000e-09 -2.952500000020196e-09 PASS
Stress (33) 1.182658109000000e-03 1.182662115000000e-03 4.410000000000000e-09 -4.005999999822166e-09 PASS
Stress (12) 8.859120284999999e-06 8.858381031000001e-06 8.130000000000000e-10 7.392539999984506e-10 PASS
Stress (21) 8.859120284999999e-06 8.858381031000001e-06 8.130000000000000e-10 7.392539999984506e-10 PASS
Stress (23) 9.546535630000000e-19 -5.492114310000000e-19 2.700000000000000e-18 1.503864994000000e-18 PASS
Stress (32) 9.549276798000000e-19 -5.173643740000001e-19 2.660000000000000e-18 1.472292053800000e-18 PASS
Stress (31) 1.195160859000000e-18 -3.239596280000000e-19 2.430000000000000e-18 1.519120487000000e-18 PASS
Stress (13) 9.421252804999999e-19 -3.739424690000000e-19 2.200000000000000e-18 1.316067749500000e-18 PASS
Pressure (H/b^3) -5.640505780000000e-05 -5.640885380000001e-05 5.110000000000000e-09 3.796000000003987e-09 PASS
Pressure (GPa) -1.659494700000000e+00 -1.659606380000000e+00 1.500000000000000e-04 1.116800000000584e-04 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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