Input 09-symmetrization_gga.02-spg143_sym.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -1.407157100000000e-01 -1.407157100000000e-01 7.040000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.321018200000000e-01 -1.321018200000000e-01 6.610000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.350048400000000e-01 -1.350048400000000e-01 1.350000000000000e-15 0.000000000000000e+00 PASS
Hartree energy 3.166555000000000e-02 3.166544000000000e-02 1.580000000000000e-07 1.099999999976120e-07 PASS
Exchange energy -4.388674200000000e-01 -4.388670000000000e-01 2.190000000000000e-05 -4.200000000009751e-07 PASS
Correlation energy -9.077120000000000e-02 -9.077142000000001e-02 4.540000000000000e-07 2.200000000091018e-07 PASS
Kinetic energy 3.754142900000000e-01 3.754144700000000e-01 1.880000000000000e-07 -1.800000000162782e-07 PASS
External energy 1.139447900000000e-01 1.139447900000000e-01 5.700000000000000e-08 0.000000000000000e+00 PASS
Force 1 (x) 1.715890210000000e-01 1.715890210000000e-01 8.580000000000000e-09 0.000000000000000e+00 PASS
Force 1 (y) 2.359570140000000e-01 2.359570140000000e-01 1.180000000000000e-08 0.000000000000000e+00 PASS
Force 2 (x) 1.185502580000000e-01 1.185502580000000e-01 5.930000000000000e-09 0.000000000000000e+00 PASS
Force 2 (y) -2.665789580000000e-01 -2.665789580000000e-01 2.670000000000000e-15 0.000000000000000e+00 PASS
Force 2 (z) 8.674633820000000e-16 8.638736560000000e-16 5.030000000000000e-18 3.589725999999995e-18 PASS
Force 3 (x) -2.901392790000000e-01 -2.901392790000000e-01 1.450000000000000e-08 0.000000000000000e+00 PASS
Force 3 (y) 3.062194400000000e-02 3.062194400000000e-02 1.530000000000000e-08 0.000000000000000e+00 PASS
Force 3 (z) 1.543241510000000e-15 1.543515100000000e-15 4.560000000000000e-18 -2.735900000000463e-19 PASS
Partial charge 1 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Partial charge 2 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Density value 1 9.746007849099160e-03 9.746007849100480e-03 1.630000000000000e-15 -1.320124565218350e-15 PASS
Density value 2 8.665922507725550e-03 8.665922507726470e-03 1.440000000000000e-15 -9.194034422677078e-16 PASS
Bader value 1 9.942475799135850e-03 9.942475799135337e-03 4.150000000000000e-15 5.134781488891349e-16 PASS
Bader value 2 1.159413732288900e-02 1.159413732288890e-02 5.390000000000000e-15 9.887923813067800e-17 PASS
Eigenvalue [ k=1, n=1 ] -1.367970000000000e-01 -1.367960000000000e-01 6.840000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k=1, n=2 ] 7.305900000000000e-02 7.306000000000000e-02 3.650000000000000e-04 -1.000000000001000e-06 PASS
Eigenvalue [ k=1, n=3 ] 1.368550000000000e-01 1.368550000000000e-01 6.840000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=1 ] -1.116430000000000e-01 -1.116420000000000e-01 5.580000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k=2, n=2 ] 8.497700000000000e-02 8.497800000000000e-02 4.250000000000000e-05 -1.000000000001000e-06 PASS
Eigenvalue [ k=2, n=3 ] 9.742600000000000e-02 9.742700000000000e-02 4.870000000000000e-05 -1.000000000001000e-06 PASS
Current value 1 6.821263109407130e-10 6.821263115885130e-10 2.550000000000000e-18 -6.477999826735798e-19 PASS
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