Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147194000000e+01 -2.663147368000000e+01 1.910000000000000e-06 1.739999998306985e-06 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430453851000000e+01 -1.430454004000000e+01 1.680000000000000e-06 1.529999998695075e-06 PASS
Hartree energy 2.808160580000000e+00 2.808160820000000e+00 2.580000000000000e-07 -2.400000003177638e-07 PASS
Int[n*v_xc] -5.429691120000000e+00 -5.429691239999999e+00 2.710000000000000e-07 1.199999992707035e-07 PASS
Exchange energy -3.895536910000000e+00 -3.895537000000000e+00 1.950000000000000e-07 8.999999989711682e-08 PASS
Correlation energy -3.068105800000000e-01 -3.068105700000000e-01 1.530000000000000e-07 -9.999999994736442e-09 PASS
Kinetic energy 1.199236196000000e+01 1.199236257000000e+01 6.710000000000000e-07 -6.099999989572780e-07 PASS
External energy -2.648353233000000e+01 -2.648353308000000e+01 8.250000000000000e-07 7.500000016591457e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.009620000000000e-01 9.013460000000000e-01 6.080000000000000e-04 -3.839999999999399e-04 PASS
Stress (11) -5.118270703000001e-04 -5.118319586000000e-04 5.380000000000000e-09 4.888299999917904e-09 PASS
Stress (22) -5.015985440000000e-04 -5.016037000000000e-04 5.670000000000000e-09 5.155999999997482e-09 PASS
Stress (33) 1.182666122000000e-03 1.182662115000000e-03 4.410000000000000e-09 4.007000000035010e-09 PASS
Stress (12) 8.858163641999999e-06 8.858381031000001e-06 8.130000000000000e-10 -2.173890000015777e-10 PASS
Stress (21) 8.858163641999999e-06 8.858381031000001e-06 8.130000000000000e-10 -2.173890000015777e-10 PASS
Stress (23) -8.038102511000001e-20 -5.492114310000000e-19 2.700000000000000e-18 4.688304058900001e-19 PASS
Stress (32) 4.780617348000000e-20 -5.173643740000001e-19 2.660000000000000e-18 5.651705474800001e-19 PASS
Stress (31) -3.381103892000000e-19 -3.239596280000000e-19 2.430000000000000e-18 -1.415076119999999e-20 PASS
Stress (13) -5.911459675000000e-19 -3.739424690000000e-19 2.200000000000000e-18 -2.172034985000000e-19 PASS
Pressure (H/b^3) -5.641350260000000e-05 -5.640885380000001e-05 5.110000000000000e-09 -4.648799999993985e-09 PASS
Pressure (GPa) -1.659743160000000e+00 -1.659606380000000e+00 1.500000000000000e-04 -1.367800000000585e-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
Compare to other inputs