Input 28-mgga_kli.01-Si_scan.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2023a_serial_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 7.290000000000000e+02 7.290000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.948215360000000e+00 -7.948215400000000e+00 3.970000000000000e-07 3.999999975690116e-08 PASS
Ion-ion energy -7.817934600000000e+00 -7.817934720000000e+00 3.910000000000000e-07 1.200000001588819e-07 PASS
Eigenvalues sum -5.814791800000000e-01 -5.814792300000000e-01 2.910000000000000e-07 5.000000002919336e-08 PASS
Hartree energy 5.621437500000001e-01 5.621437400000000e-01 2.810000000000000e-07 1.000000005024759e-08 PASS
Exchange energy -2.150093370000000e+00 -2.150093360000000e+00 1.080000000000000e-07 -9.999999939225290e-09 PASS
Correlation energy -2.676944100000000e-01 -2.676944100000000e-01 1.340000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.054638130000000e+00 3.054638130000000e+00 1.530000000000000e-07 0.000000000000000e+00 PASS
External energy -1.329723910000000e+00 -1.329723900000000e+00 6.650000000000001e-08 -1.000000016126990e-08 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -3.246820000000000e-01 -3.246820000000000e-01 1.620000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 1.082130000000000e-01 1.082130000000000e-01 5.410000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 4 1.120220000000000e-01 1.120220000000000e-01 5.600000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 5 2.093110000000000e-01 2.093090000000000e-01 1.050000000000000e-05 2.000000000002000e-06 PASS
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