Input 30-stress.03-par_kpoints.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Pressure (H/b^3) 7.843762620000000e-04 7.843762470000000e-04 3.920000000000000e-11 1.499999994006296e-11 PASS
Pressure (GPa) 2.307715477000000e+01 2.307715433000000e+01 1.150000000000000e-07 4.400000008786265e-07 FAIL
Kinetic stress (11) 1.181860550000000e-02 1.181860548000000e-02 5.909999999999999e-11 1.999999992008394e-11 PASS
Kinetic stress (12) -1.066181335000000e-07 -1.066401957000000e-07 5.330000000000000e-16 2.206219999998853e-11 FAIL
Kinetic stress (13) -5.144849618000000e-05 -5.144847402000000e-05 2.570000000000000e-13 -2.215999999737603e-11 FAIL
Kinetic stress (21) -1.066181335000000e-07 -1.066401957000000e-07 5.330000000000000e-16 2.206219999998853e-11 FAIL
Kinetic stress (22) 1.326567954000000e-02 1.326567965000000e-02 6.630000000000001e-11 -1.100000004278234e-10 FAIL
Kinetic stress (23) 1.219677885000000e-04 1.219676430000000e-04 6.100000000000000e-12 1.455000000013694e-10 FAIL
Kinetic stress (31) -5.144849618000000e-05 -5.144847402000000e-05 2.570000000000000e-13 -2.215999999737603e-11 FAIL
Kinetic stress (32) 1.219677885000000e-04 1.219676430000000e-04 6.100000000000000e-12 1.455000000013694e-10 FAIL
Kinetic stress (33) 1.316742164000000e-02 1.316742171000000e-02 6.580000000000000e-11 -7.000000058765554e-11 FAIL
Hartree stress (11) 7.577651280000000e-04 7.577651179000001e-04 3.790000000000000e-12 1.009999993795835e-11 FAIL
Hartree stress (12) 1.320121405000000e-04 1.320122031000000e-04 6.600000000000000e-13 -6.260000002633430e-11 FAIL
Hartree stress (13) -9.208873548000000e-05 -9.208877863000001e-05 4.600000000000000e-13 4.315000001189548e-11 FAIL
Hartree stress (21) 1.320121405000000e-04 1.320122031000000e-04 6.600000000000000e-13 -6.260000002633430e-11 FAIL
Hartree stress (22) 9.724328049000000e-04 9.724328191000000e-04 4.860000000000000e-12 -1.420000000831173e-11 FAIL
Hartree stress (23) 1.799917449000000e-04 1.799918035000000e-04 9.000000000000000e-13 -5.859999998810740e-11 FAIL
Hartree stress (31) -9.208873548000000e-05 -9.208877863000001e-05 4.600000000000000e-13 4.315000001189548e-11 FAIL
Hartree stress (32) 1.799917449000000e-04 1.799918035000000e-04 9.000000000000000e-13 -5.859999998810740e-11 FAIL
Hartree stress (33) 8.819739795999999e-04 8.819740040000001e-04 4.410000000000000e-11 -2.440000014102689e-11 PASS
XC stress (11) -4.919494673000000e-03 -4.919494664000000e-03 2.460000000000000e-11 -9.000000397718644e-12 PASS
XC stress (12) -1.419618243000000e-05 -1.419618471000000e-05 7.100000000000000e-14 2.280000002341455e-12 FAIL
XC stress (13) 8.311046145999999e-06 8.311047291000001e-06 4.160000000000000e-14 -1.145000001930019e-12 FAIL
XC stress (21) -1.419618243000000e-05 -1.419618471000000e-05 7.100000000000000e-14 2.280000002341455e-12 FAIL
XC stress (22) -4.949842730000000e-03 -4.949842735000000e-03 2.470000000000000e-11 5.000000413701855e-12 PASS
XC stress (23) -2.466539828000000e-05 -2.466540075000000e-05 1.230000000000000e-13 2.470000000701338e-12 FAIL
XC stress (31) 8.311046145999999e-06 8.311047291000001e-06 4.160000000000000e-14 -1.145000001930019e-12 FAIL
XC stress (32) -2.466539828000000e-05 -2.466540075000000e-05 1.230000000000000e-13 2.470000000701338e-12 FAIL
XC stress (33) -4.934135156000000e-03 -4.934135156000000e-03 2.470000000000000e-11 0.000000000000000e+00 PASS
Ion-ion stress (11) -1.649667662000000e-02 -1.649667662000000e-02 8.250000000000000e-11 0.000000000000000e+00 PASS
Ion-ion stress (12) 1.129036311000000e-03 1.129036311000000e-03 5.650000000000000e-12 0.000000000000000e+00 PASS
Ion-ion stress (13) -5.340350017000000e-04 -5.340350016999999e-04 2.670000000000000e-12 -1.084202172485504e-19 PASS
Ion-ion stress (21) 1.129036311000000e-03 1.129036311000000e-03 5.650000000000000e-12 0.000000000000000e+00 PASS
Ion-ion stress (22) -1.537087689000000e-02 -1.537087689000000e-02 7.690000000000000e-16 0.000000000000000e+00 PASS
Ion-ion stress (23) 1.722698484000000e-03 1.722698484000000e-03 8.610000000000000e-12 -2.168404344971009e-19 PASS
Ion-ion stress (31) -5.340350017000000e-04 -5.340350016999999e-04 2.670000000000000e-12 -1.084202172485504e-19 PASS
Ion-ion stress (32) 1.722698484000000e-03 1.722698484000000e-03 8.610000000000000e-12 -2.168404344971009e-19 PASS
Ion-ion stress (33) -1.588156233000000e-02 -1.588156233000000e-02 7.940000000000000e-11 -3.469446951953614e-18 PASS
Stress (11) 1.674270995000000e-04 1.674270314000000e-04 8.370000000000000e-13 6.810000000435738e-11 FAIL
Stress (12) -3.073201098000000e-04 -3.073199045000000e-04 3.070000000000000e-18 -2.052999999819713e-10 FAIL
Stress (13) 7.451760699000000e-05 7.451748862000000e-05 3.730000000000000e-13 1.183699999997290e-10 FAIL
Stress (21) -3.073201098000000e-04 -3.073199045000000e-04 3.070000000000000e-18 -2.052999999819713e-10 FAIL
Stress (22) -1.351733195000000e-03 -1.351733165000000e-03 6.760000000000000e-12 -2.999999988012592e-11 FAIL
Stress (23) -5.513516898000001e-04 -5.513513031000000e-04 2.760000000000000e-12 -3.867000000377582e-10 FAIL
Stress (31) 7.451760699000000e-05 7.451748862000000e-05 3.730000000000000e-13 1.183699999997290e-10 FAIL
Stress (32) -5.513516898000001e-04 -5.513513031000000e-04 2.760000000000000e-12 -3.867000000377582e-10 FAIL
Stress (33) -1.168822690000000e-03 -1.168822607000000e-03 5.840000000000000e-12 -8.299999988518880e-11 FAIL
Compare to other inputs