Input 11-silicon_force.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_debug

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 -3.141015530000000e+01 -3.141015530000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Ion-ion energy -3.395408826000000e+01 -3.395408826000000e+01 1.700000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum 1.277360860000000e+00 1.277360960000000e+00 1.050000000000000e-07 -1.000000000583867e-07 PASS
Hartree energy 1.892364010000000e+00 1.892364110000000e+00 1.150000000000000e-07 -9.999999983634211e-08 PASS
Exchange energy -8.817965080000000e+00 -8.817965120000000e+00 4.410000000000000e-07 3.999999975690116e-08 PASS
Correlation energy -1.554342270000000e+00 -1.554342270000000e+00 7.770000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.447675328000000e+01 1.447675342000000e+01 1.540000000000000e-07 -1.399999991491541e-07 PASS
External energy -3.452876960000000e+00 -3.452877160000000e+00 2.200000000000000e-07 2.000000001167734e-07 PASS
Force 1 (x) -7.660096769999999e-02 -7.660095340000000e-02 1.580000000000000e-08 -1.429999998969755e-08 PASS
Force 1 (y) -9.693348030000000e-02 -9.693348130000001e-02 4.850000000000000e-09 1.000000013351432e-09 PASS
Force 1 (z) -5.279708950000000e-02 -5.279708824999999e-02 1.370000000000000e-09 -1.250000006280949e-09 PASS
Force 2 (x) 7.220577270000000e-03 7.220578060000001e-03 8.630000000000000e-10 -7.900000003127627e-10 PASS
Force 2 (y) -7.265079640000000e-04 -7.265124235000001e-04 4.910000000000000e-09 4.459500000070053e-09 PASS
Force 2 (z) -9.373125770000001e-03 -9.373122170000000e-03 3.970000000000000e-09 -3.600000001227621e-09 PASS
Force 3 (x) 6.126099680000000e-03 6.126099250000000e-03 4.780000000000000e-10 4.300000000165283e-10 PASS
Force 3 (y) 3.925378130000000e-03 3.925378115000000e-03 1.650000000000000e-11 1.499999950638209e-11 PASS
Force 3 (z) 5.727587180000000e-03 5.727589520000000e-03 2.570000000000000e-09 -2.340000000190801e-09 PASS
Force 4 (x) -1.284761950000000e-02 -1.284761280000000e-02 7.430000000000000e-09 -6.700000000983697e-09 PASS
Force 4 (y) 8.422521650000000e-04 8.422479480000001e-04 4.640000000000000e-09 4.216999999954833e-09 PASS
Force 4 (z) 2.221563430000000e-03 2.221563000000000e-03 4.680000000000000e-10 4.300000000165283e-10 PASS
Force 5 (x) 5.410187090000000e-02 5.410187500000000e-02 4.560000000000000e-09 -4.099999999229720e-09 PASS
Force 5 (y) 1.387741740000000e-01 1.387741860000000e-01 1.320000000000000e-08 -1.199999999368373e-08 PASS
Force 5 (z) 7.430923770000000e-02 7.430924060000001e-02 3.720000000000000e-09 -2.900000004024683e-09 PASS
Force 6 (x) -9.435869830000001e-03 -9.435884860000000e-03 1.650000000000000e-08 1.502999999979104e-08 PASS
Force 6 (y) 3.005056450000000e-03 3.005059320000000e-03 3.160000000000000e-09 -2.869999999807749e-09 PASS
Force 6 (z) -5.129607420000000e-03 -5.129611010000000e-03 3.950000000000000e-09 3.590000000400217e-09 PASS
Force 7 (x) 2.269473510000000e-02 2.269472040000000e-02 1.620000000000000e-08 1.469999999503813e-08 PASS
Force 7 (y) -3.127155460000000e-02 -3.127156420000000e-02 1.060000000000000e-08 9.600000003273657e-09 PASS
Force 7 (z) 2.675947020000000e-02 2.675947110000000e-02 1.340000000000000e-09 -9.000000016079479e-10 PASS
Force 8 (x) 8.741174129999999e-03 8.741178249999999e-03 4.530000000000000e-09 -4.119999999149804e-09 PASS
Force 8 (y) -1.761531830000000e-02 -1.761531380000000e-02 4.890000000000000e-09 -4.499999997631399e-09 PASS
Force 8 (z) -4.171803580000000e-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