Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_mpi_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Total energy -2.681542453000000e+01 -2.681542412000000e+01 4.510000000000000e-07 -4.100000055018427e-07 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.448241269000000e+01 -1.448241232000000e+01 4.070000000000000e-07 -3.700000021922278e-07 PASS
Hartree energy 2.826117280000000e+00 2.826117240000000e+00 1.410000000000000e-07 3.999999975690116e-08 PASS
Int[n*v_xc] -5.476587580000000e+00 -5.476587520000001e+00 2.740000000000000e-07 -5.999999963535174e-08 PASS
Exchange energy -3.930709190000000e+00 -3.930709140000000e+00 1.970000000000000e-07 -5.000000014021566e-08 PASS
Correlation energy -3.066564600000000e-01 -3.066564600000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.219103881000000e+01 1.219103872000000e+01 9.350000000000000e-08 9.000000034120603e-08 PASS
External energy -2.684909627000000e+01 -2.684909615000000e+01 1.340000000000000e-07 -1.199999992707035e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.082180000000000e-01 9.087670000000000e-01 6.040000000000000e-04 -5.490000000000217e-04 PASS
Stress (11) 7.445430230000000e-04 7.445430930000000e-04 7.690000000000000e-11 -7.000000004555446e-11 PASS
Stress (22) 7.445430230000000e-04 7.445430930000000e-04 7.690000000000000e-11 -7.000000004555446e-11 PASS
Stress (33) 3.878762751000000e-03 3.878763455000000e-03 7.740000000000000e-10 -7.040000002227209e-10 PASS
Stress (12) -4.517509052000000e-21 -1.129377263000000e-21 1.370000000000000e-20 -3.388131789000000e-21 PASS
Stress (21) 2.258754526000000e-21 -7.905640841999999e-21 2.360000000000000e-20 1.016439536800000e-20 PASS
Stress (23) 2.407412430000000e-35 9.625285670000001e-19 2.550000000000000e-18 -9.625285670000001e-19 PASS
Stress (32) -8.024708102000000e-36 9.942621500000001e-19 2.520000000000000e-18 -9.942621500000001e-19 PASS
Stress (31) -4.012354051000000e-36 -1.242793157000000e-18 2.990000000000000e-18 1.242793157000000e-18 PASS
Stress (13) 0.000000000000000e+00 -1.173019424000000e-18 3.080000000000000e-18 1.173019424000000e-18 PASS
Pressure (H/b^3) -1.789282930000000e-03 -1.789283210000000e-03 3.080000000000000e-10 2.799999999653774e-10 PASS
Pressure (GPa) -5.264254054000000e+01 -5.264254882000000e+01 9.099999999999999e-06 8.280000002969246e-06 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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