Input 11-silicon_force.01-gs.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run intel_omp_autotools: [intel2022a-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 -3.141015534000000e+01 -3.141015530000000e+01 1.570000000000000e-06 -3.999999975690116e-08 PASS
Ion-ion energy -3.395408826000000e+01 -3.395408826000000e+01 1.700000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum 1.277360980000000e+00 1.277361040000000e+00 6.390000000000000e-08 -5.999999985739635e-08 PASS
Hartree energy 1.892364190000000e+00 1.892364220000000e+00 9.460000000000000e-08 -3.000000003972048e-08 PASS
Exchange energy -8.817965149999999e+00 -8.817965120000000e+00 4.410000000000000e-07 -2.999999892949745e-08 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 -3.452877240000000e+00 -3.452877160000000e+00 2.200000000000000e-07 -7.999999951380232e-08 PASS
Force 1 (x) -7.660094700000000e-02 -7.660093500000001e-02 3.830000000000000e-08 -1.199999999368373e-08 PASS
Force 1 (y) -9.693349350000000e-02 -9.693349530000001e-02 4.850000000000000e-09 1.800000010154790e-09 PASS
Force 1 (z) -5.279708900000000e-02 -5.279708000000000e-02 2.640000000000000e-08 -9.000000002201691e-09 PASS
Force 2 (x) 7.220567100000000e-03 7.220563100000001e-03 4.450000000000000e-09 3.999999999629300e-09 PASS
Force 2 (y) -7.265425390000000e-04 -7.265252080000000e-04 1.910000000000000e-08 -1.733099999992084e-08 PASS
Force 2 (z) -9.373137690000000e-03 -9.373126950000001e-03 1.180000000000000e-08 -1.073999999871844e-08 PASS
Force 3 (x) 6.126092300000000e-03 6.126096599999999e-03 4.700000000000000e-09 -4.299999999297921e-09 PASS
Force 3 (y) 3.925391680000000e-03 3.925376120000000e-03 1.710000000000000e-08 1.556000000027535e-08 PASS
Force 3 (z) 5.727621990000000e-03 5.727592490000000e-03 3.240000000000000e-08 2.950000000008501e-08 PASS
Force 4 (x) -1.284758870000000e-02 -1.284758700000000e-02 1.820000000000000e-09 -1.700000000146029e-09 PASS
Force 4 (y) 8.422592980000000e-04 8.422663960000000e-04 7.810000000000000e-09 -7.097999999935468e-09 PASS
Force 4 (z) 2.221551130000000e-03 2.221557390000000e-03 6.890000000000000e-09 -6.260000000139765e-09 PASS
Force 5 (x) 5.410186410000000e-02 5.410186540000000e-02 2.710000000000000e-09 -1.300000003479074e-09 PASS
Force 5 (y) 1.387741870000000e-01 1.387741860000000e-01 1.320000000000000e-08 9.999999994736442e-10 PASS
Force 5 (z) 7.430923320000000e-02 7.430923670000000e-02 3.850000000000000e-09 -3.499999998157755e-09 PASS
Force 6 (x) -9.435861259999999e-03 -9.435872150000000e-03 1.200000000000000e-08 1.089000000072116e-08 PASS
Force 6 (y) 3.005048180000000e-03 3.005051520000000e-03 3.670000000000000e-09 -3.340000000098126e-09 PASS
Force 6 (z) -5.129597590000000e-03 -5.129594450000000e-03 3.450000000000000e-09 -3.139999999596244e-09 PASS
Force 7 (x) 2.269469380000000e-02 2.269470080000000e-02 7.699999999999999e-09 -7.000000003254403e-09 PASS
Force 7 (y) -3.127155520000000e-02 -3.127154740000000e-02 8.580000000000000e-09 -7.800000000057761e-09 PASS
Force 7 (z) 2.675945610000000e-02 2.675945590000000e-02 1.340000000000000e-09 1.999999957313925e-10 PASS
Force 8 (x) 8.741179619999999e-03 8.741168135000000e-03 1.260000000000000e-08 1.148499999964470e-08 PASS
Force 8 (y) -1.761529480000000e-02 -1.761531480000000e-02 2.200000000000000e-08 1.999999999988122e-08 PASS
Force 8 (z) -4.171803820000000e-02 -4.171804285000000e-02 7.760000000000000e-09 4.649999996164667e-09 PASS
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