Input 11-silicon_force.01-gs.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total k-points 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Space group 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
No. of symmetries 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total energy -3.141015531000000e+01 -3.141015530000000e+01 1.570000000000000e-06 -1.000000082740371e-08 PASS
Ion-ion energy -3.395408826000000e+01 -3.395408826000000e+01 1.700000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum 1.277360960000000e+00 1.277360960000000e+00 1.050000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.892364130000000e+00 1.892364110000000e+00 1.150000000000000e-07 2.000000010049519e-08 PASS
Exchange energy -8.817965129999999e+00 -8.817965120000000e+00 4.410000000000000e-07 -9.999999051046871e-09 PASS
Correlation energy -1.554342270000000e+00 -1.554342270000000e+00 7.770000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.447675345000000e+01 1.447675342000000e+01 1.540000000000000e-07 3.000000070585429e-08 PASS
External energy -3.452877200000000e+00 -3.452877160000000e+00 2.200000000000000e-07 -3.999999975690116e-08 PASS
Force 1 (x) -7.660097520000000e-02 -7.660095340000000e-02 1.580000000000000e-08 -2.179999999962767e-08 FAIL
Force 1 (y) -9.693348840000000e-02 -9.693348130000001e-02 4.850000000000000e-09 -7.099999990711758e-09 FAIL
Force 1 (z) -5.279709170000000e-02 -5.279708824999999e-02 1.370000000000000e-09 -3.450000007898524e-09 FAIL
Force 2 (x) 7.220576090000000e-03 7.220578060000001e-03 8.630000000000000e-10 -1.970000000801886e-09 FAIL
Force 2 (y) -7.265311430000000e-04 -7.265124235000001e-04 4.910000000000000e-09 -1.871949999990210e-08 FAIL
Force 2 (z) -9.373121080000000e-03 -9.373122170000000e-03 3.970000000000000e-09 1.089999999981384e-09 PASS
Force 3 (x) 6.126095430000000e-03 6.126099250000000e-03 4.780000000000000e-10 -3.820000000348545e-09 FAIL
Force 3 (y) 3.925381660000000e-03 3.925378115000000e-03 1.650000000000000e-11 3.545000000146348e-09 FAIL
Force 3 (z) 5.727600640000000e-03 5.727589520000000e-03 2.570000000000000e-09 1.111999999980212e-08 FAIL
Force 4 (x) -1.284757620000000e-02 -1.284761280000000e-02 7.430000000000000e-09 3.659999999947039e-08 FAIL
Force 4 (y) 8.422474060000000e-04 8.422479480000001e-04 4.640000000000000e-09 -5.420000001110994e-10 PASS
Force 4 (z) 2.221559760000000e-03 2.221563000000000e-03 4.680000000000000e-10 -3.240000000064025e-09 FAIL
Force 5 (x) 5.410187250000000e-02 5.410187500000000e-02 4.560000000000000e-09 -2.499999998684110e-09 PASS
Force 5 (y) 1.387742080000000e-01 1.387741860000000e-01 1.320000000000000e-08 2.200000001617575e-08 FAIL
Force 5 (z) 7.430926039999999e-02 7.430924060000001e-02 3.720000000000000e-09 1.979999998680260e-08 FAIL
Force 6 (x) -9.435879430000000e-03 -9.435884860000000e-03 1.650000000000000e-08 5.429999999986834e-09 PASS
Force 6 (y) 3.005068860000000e-03 3.005059320000000e-03 3.160000000000000e-09 9.540000000477639e-09 FAIL
Force 6 (z) -5.129611610000000e-03 -5.129611010000000e-03 3.950000000000000e-09 -6.000000002046035e-10 PASS
Force 7 (x) 2.269471430000000e-02 2.269472040000000e-02 1.620000000000000e-08 -6.100000005115902e-09 PASS
Force 7 (y) -3.127156710000000e-02 -3.127156420000000e-02 1.060000000000000e-08 -2.899999997085789e-09 PASS
Force 7 (z) 2.675946910000000e-02 2.675947110000000e-02 1.340000000000000e-09 -2.000000002416735e-09 FAIL
Force 8 (x) 8.741172530000001e-03 8.741178249999999e-03 4.530000000000000e-09 -5.719999997960690e-09 FAIL
Force 8 (y) -1.761531980000000e-02 -1.761531380000000e-02 4.890000000000000e-09 -6.000000000311312e-09 FAIL
Force 8 (z) -4.171806560000000e-02 -4.171804285000000e-02 7.760000000000000e-09 -2.275000000190319e-08 FAIL
k-point 1 (x) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.250000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue 1 -2.617790000000000e-01 -2.617790000000000e-01 1.310000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 8 7.436600000000000e-02 7.436600000000000e-02 3.720000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 16 2.407800000000000e-01 2.407800000000000e-01 1.200000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 17 2.533710000000000e-01 2.533710000000000e-01 1.270000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs