Input 09-symmetrization_gga.01-spg143_nosym.inp

Commits > Commit 995bec41f97239ed4859b75e5397558b96cd16ab > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.407158400000000e-01 -1.407158400000000e-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 -1.350049900000000e-01 -1.350049900000000e-01 6.750000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 3.166551000000000e-02 3.166544000000000e-02 1.580000000000000e-07 6.999999999784956e-08 PASS
Exchange energy -4.388674300000000e-01 -4.388670000000000e-01 2.190000000000000e-05 -4.299999999957116e-07 PASS
Correlation energy -9.077122999999999e-02 -9.077142000000001e-02 4.540000000000000e-07 1.900000000110147e-07 PASS
Kinetic energy 3.754144700000000e-01 3.754144700000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
External energy 1.139446500000000e-01 1.139446500000000e-01 5.700000000000000e-08 0.000000000000000e+00 PASS
Force 1 (x) 1.715885640000000e-01 1.715885640000000e-01 8.580000000000000e-09 0.000000000000000e+00 PASS
Force 1 (y) 2.359569200000000e-01 2.359569200000000e-01 1.180000000000000e-07 0.000000000000000e+00 PASS
Force 2 (x) 1.185502130000000e-01 1.185502130000000e-01 5.930000000000000e-09 0.000000000000000e+00 PASS
Force 2 (y) -2.665787580000000e-01 -2.665787580000000e-01 1.330000000000000e-08 0.000000000000000e+00 PASS
Force 2 (z) -2.277947150000000e-08 -2.277947150000000e-08 1.140000000000000e-15 0.000000000000000e+00 PASS
Force 3 (x) -2.901387770000000e-01 -2.901387770000000e-01 1.450000000000000e-08 0.000000000000000e+00 PASS
Force 3 (y) 3.062183760000000e-02 3.062183760000000e-02 1.530000000000000e-09 -3.469446951953614e-18 PASS
Force 3 (z) -1.138996960000000e-08 -1.138996960000000e-08 5.690000000000000e-16 -1.654361225106055e-24 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 9.745822966693079e-03 9.745822966690510e-03 2.830000000000000e-15 2.569125467921651e-15 PASS
Density value 2 8.666461892776650e-03 8.666461892772030e-03 5.090000000000000e-15 4.619568616526237e-15 PASS
Bader value 1 9.938291574719850e-03 9.938291574715780e-03 4.490000000000000e-15 4.069661274641589e-15 PASS
Bader value 2 1.159825440646590e-02 1.159825440646470e-02 5.610000000000000e-15 1.198693921899974e-15 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 1.345850254228920e-02 1.345850254228890e-02 1.000000000000000e-05 3.001071613439876e-16 PASS
Compare to other inputs