Input 09-symmetrization_gga.02-spg143_sym.inp

Commits > Commit f4bc596bdcf3afff33b833944576bfd5457df1bc > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 5.690000000000000e-16 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 3.166555000000000e-02 1.580000000000000e-09 0.000000000000000e+00 PASS
Exchange energy -4.388674200000000e-01 -4.388674200000000e-01 2.190000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -9.077120000000000e-02 -9.077120000000000e-02 4.540000000000000e-06 0.000000000000000e+00 PASS
Kinetic energy 3.754142900000000e-01 3.754142900000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
External energy 1.139447900000000e-01 1.139447900000000e-01 5.700000000000000e-08 0.000000000000000e+00 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 9.746007853600389e-03 9.746007853600800e-03 4.870000000000000e-15 -4.111294638065033e-16 PASS
Density value 2 8.665922510580690e-03 8.665922510581105e-03 1.370000000000000e-15 -4.145989107584569e-16 PASS
Bader value 1 9.942475804336231e-03 9.942475804336361e-03 4.160000000000000e-15 -1.301042606982605e-16 PASS
Bader value 2 1.159413732622020e-02 1.159413732622100e-02 3.630000000000000e-15 -8.014422459012849e-16 PASS
Eigenvalue [ k=1, n=1 ] -1.367970000000000e-01 -1.367970000000000e-01 6.840000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=2 ] 7.305900000000000e-02 7.305900000000000e-02 3.650000000000000e-05 0.000000000000000e+00 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 -1.116430000000000e-01 5.580000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=2 ] 8.497700000000000e-02 8.497700000000000e-02 8.500000000000000e-16 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=3 ] 9.742600000000000e-02 9.742600000000001e-02 4.870000000000000e-05 -1.387778780781446e-17 PASS
Current value 1 6.821238426091601e-10 6.821238431997870e-10 1.730000000000000e-18 -5.906269130951396e-19 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) 2.101385220000000e-17 2.101342860000000e-17 5.800000000000000e-22 4.236000000008950e-22 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) 1.451795650000000e-17 1.451814480000000e-17 4.140000000000000e-22 -1.883000000003644e-22 PASS
Compare to other inputs