Input 11-silicon_force.01-gs.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2022a_cuda_mpi_omp

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 -3.141015529000000e+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 1.277361050000000e+00 1.277360960000000e+00 1.050000000000000e-07 9.000000011916143e-08 PASS
Hartree energy 1.892364220000000e+00 1.892364110000000e+00 1.150000000000000e-07 1.099999999976120e-07 PASS
Exchange energy -8.817965170000001e+00 -8.817965120000000e+00 4.410000000000000e-07 -5.000000058430487e-08 PASS
Correlation energy -1.554342270000000e+00 -1.554342270000000e+00 7.770000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.447675356000000e+01 1.447675342000000e+01 1.540000000000000e-07 1.400000009255109e-07 PASS
External energy -3.452877360000000e+00 -3.452877160000000e+00 2.200000000000000e-07 -1.999999996726842e-07 PASS
Force 1 (x) -7.660093900000001e-02 -7.660095340000000e-02 1.580000000000000e-08 1.439999999797159e-08 PASS
Force 1 (y) -9.693348220000000e-02 -9.693348130000001e-02 4.850000000000000e-09 -8.999999911996071e-10 PASS
Force 1 (z) -5.279708700000000e-02 -5.279708824999999e-02 1.370000000000000e-09 1.249999992403161e-09 PASS
Force 2 (x) 7.220578840000000e-03 7.220578060000001e-03 8.630000000000000e-10 7.799999994853590e-10 PASS
Force 2 (y) -7.265168830000000e-04 -7.265124235000001e-04 4.910000000000000e-09 -4.459499999961633e-09 PASS
Force 2 (z) -9.373118559999999e-03 -9.373122170000000e-03 3.970000000000000e-09 3.610000000320301e-09 PASS
Force 3 (x) 6.126098810000000e-03 6.126099250000000e-03 4.780000000000000e-10 -4.399999999765702e-10 PASS
Force 3 (y) 3.925378100000000e-03 3.925378115000000e-03 1.650000000000000e-11 -1.500000037374383e-11 PASS
Force 3 (z) 5.727591850000000e-03 5.727589520000000e-03 2.570000000000000e-09 2.329999999363397e-09 PASS
Force 4 (x) -1.284760600000000e-02 -1.284761280000000e-02 7.430000000000000e-09 6.800000000584117e-09 PASS
Force 4 (y) 8.422437300000000e-04 8.422479480000001e-04 4.640000000000000e-09 -4.218000000059258e-09 PASS
Force 4 (z) 2.221562580000000e-03 2.221563000000000e-03 4.680000000000000e-10 -4.200000000564863e-10 PASS
Force 5 (x) 5.410187920000000e-02 5.410187500000000e-02 4.560000000000000e-09 4.200000000564863e-09 PASS
Force 5 (y) 1.387741980000000e-01 1.387741860000000e-01 1.320000000000000e-08 1.199999999368373e-08 PASS
Force 5 (z) 7.430924350000000e-02 7.430924060000001e-02 3.720000000000000e-09 2.899999990146895e-09 PASS
Force 6 (x) -9.435899879999999e-03 -9.435884860000000e-03 1.650000000000000e-08 -1.501999999896364e-08 PASS
Force 6 (y) 3.005062200000000e-03 3.005059320000000e-03 3.160000000000000e-09 2.880000000201471e-09 PASS
Force 6 (z) -5.129614600000000e-03 -5.129611010000000e-03 3.950000000000000e-09 -3.590000000400217e-09 PASS
Force 7 (x) 2.269470570000000e-02 2.269472040000000e-02 1.620000000000000e-08 -1.470000000197702e-08 PASS
Force 7 (y) -3.127157390000000e-02 -3.127156420000000e-02 1.060000000000000e-08 -9.699999997669906e-09 PASS
Force 7 (z) 2.675947200000000e-02 2.675947110000000e-02 1.340000000000000e-09 8.999999981385010e-10 PASS
Force 8 (x) 8.741182370000000e-03 8.741178249999999e-03 4.530000000000000e-09 4.120000000884527e-09 PASS
Force 8 (y) -1.761530940000000e-02 -1.761531380000000e-02 4.890000000000000e-09 4.399999999765702e-09 PASS
Force 8 (z) -4.171804990000000e-02 -4.171804285000000e-02 7.760000000000000e-09 -7.050000000452528e-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