Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147978000000e+01 -2.663148037000000e+01 2.640000000000000e-06 5.899999990788274e-07 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430453932000000e+01 -1.430453990000000e+01 2.400000000000000e-06 5.799999982514237e-07 PASS
Hartree energy 2.808168710000000e+00 2.808168730000000e+00 2.750000000000000e-07 -2.000000032253979e-08 PASS
Int[n*v_xc] -5.429693890000000e+00 -5.429693909999999e+00 2.710000000000000e-07 1.999999899027216e-08 PASS
Exchange energy -3.895539270000000e+00 -3.895539280000000e+00 1.950000000000000e-07 9.999999939225290e-09 PASS
Correlation energy -3.068098800000000e-01 -3.068098800000000e-01 1.530000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.199237739000000e+01 1.199237750000000e+01 8.960000000000000e-07 -1.100000002196566e-07 PASS
External energy -2.648355999000000e+01 -2.648356011000000e+01 1.060000000000000e-06 1.199999992707035e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.005240000000000e-01 9.010020000000000e-01 5.250000000000000e-04 -4.779999999999784e-04 PASS
Stress (11) -5.066495091000000e-04 -5.066511295000000e-04 8.389999999999999e-09 1.620400000052098e-09 PASS
Stress (22) -5.066495091000000e-04 -5.066511295000000e-04 8.389999999999999e-09 1.620400000052098e-09 PASS
Stress (33) 1.182750527000000e-03 1.182749305000000e-03 1.020000000000000e-08 1.222000000104459e-09 PASS
Stress (12) -2.205814967000000e-24 0.000000000000000e+00 2.430000000000000e-24 -2.205814967000000e-24 PASS
Stress (21) -2.205814967000000e-24 0.000000000000000e+00 1.580000000000000e-23 -2.205814967000000e-24 PASS
Stress (23) -2.006177025000000e-36 9.625285670000001e-19 2.550000000000000e-18 -9.625285670000001e-19 PASS
Stress (32) 4.413589456000000e-35 9.942621500000001e-19 2.520000000000000e-18 -9.942621500000001e-19 PASS
Stress (31) -1.604941620000000e-35 -1.242793157000000e-18 2.990000000000000e-18 1.242793157000000e-18 PASS
Stress (13) -1.604941620000000e-35 -1.173019424000000e-18 3.080000000000000e-18 1.173019424000000e-18 PASS
Pressure (H/b^3) -5.648383620000000e-05 -5.648234860000000e-05 8.990000000000000e-09 -1.487599999997272e-09 PASS
Pressure (GPa) -1.661812440000000e+00 -1.661768680000000e+00 2.650000000000000e-04 -4.376000000005931e-05 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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