Input 04-silicon.01-gs.inp

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
Total k-points 6.400000000000000e+01 6.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 4.000000000000000e+00 4.000000000000000e+00 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
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.180448318000000e+01 -3.180448318000000e+01 1.590000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -1.124462020000000e+00 -1.124462020000000e+00 5.620000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.173900900000000e+00 2.173900900000000e+00 1.090000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -8.124171920000000e+00 -8.124171920000000e+00 4.060000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.499133400000000e+00 -1.499133400000000e+00 7.500000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.241586421000000e+01 1.241586420000000e+01 6.209999999999999e-08 1.000000082740371e-08 PASS
External energy -5.339740170000000e+00 -5.339740170000001e+00 2.670000000000000e-07 8.881784197001252e-16 PASS
k-point 1 (x) 1.250000000000000e-01 1.250000000000000e-01 2.670000000000000e-07 0.000000000000000e+00 PASS
k-point 1 (y) 1.250000000000000e-01 1.250000000000000e-01 2.670000000000000e-07 0.000000000000000e+00 PASS
k-point 1 (z) 1.250000000000000e-01 1.250000000000000e-01 2.670000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -2.803600000000000e-01 -2.803600000000000e-01 1.400000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 8 2.227100000000000e-02 2.227100000000000e-02 1.110000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 16 1.394280000000000e-01 1.394280000000000e-01 6.970000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 17 1.729820000000000e-01 1.729820000000000e-01 8.650000000000000e-06 0.000000000000000e+00 PASS
k-point 2 (x) 3.750000000000000e-01 3.750000000000000e-01 8.650000000000000e-06 0.000000000000000e+00 PASS
k-point 2 (y) 1.250000000000000e-01 1.250000000000000e-01 8.650000000000000e-06 0.000000000000000e+00 PASS
k-point 2 (z) 1.250000000000000e-01 1.250000000000000e-01 8.650000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 1 -2.604130000000000e-01 -2.604130000000000e-01 1.300000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -1.404000000000000e-03 -1.404000000000000e-03 7.020000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 16 1.045230000000000e-01 1.045230000000000e-01 5.230000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 17 1.923260000000000e-01 1.923260000000000e-01 9.619999999999999e-06 0.000000000000000e+00 PASS
k-point 3 (x) 3.750000000000000e-01 3.750000000000000e-01 9.619999999999999e-05 0.000000000000000e+00 PASS
k-point 3 (y) 3.750000000000000e-01 3.750000000000000e-01 9.619999999999999e-05 0.000000000000000e+00 PASS
k-point 3 (z) 1.250000000000000e-01 1.250000000000000e-01 9.619999999999999e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -2.414790000000000e-01 -2.414790000000000e-01 1.210000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -1.782600000000000e-02 -1.782600000000000e-02 8.909999999999999e-06 0.000000000000000e+00 PASS
Eigenvalue 16 1.207310000000000e-01 1.207310000000000e-01 6.040000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 17 2.070400000000000e-01 2.070400000000000e-01 1.040000000000000e-04 0.000000000000000e+00 PASS
k-point 4 (x) 3.750000000000000e-01 3.750000000000000e-01 1.040000000000000e-05 0.000000000000000e+00 PASS
k-point 4 (y) 3.750000000000000e-01 3.750000000000000e-01 1.040000000000000e-05 0.000000000000000e+00 PASS
k-point 4 (z) 3.750000000000000e-01 3.750000000000000e-01 1.040000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -2.248490000000000e-01 -2.248490000000000e-01 1.120000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -6.730200000000000e-02 -6.730700000000001e-02 3.370000000000000e-05 5.000000000005000e-06 PASS
Eigenvalue 16 1.098510000000000e-01 1.098510000000000e-01 5.490000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 17 2.144780000000000e-01 2.144780000000000e-01 1.070000000000000e-05 0.000000000000000e+00 PASS
geometry size 8.000000000000000e+00 8.000000000000000e+00 8.000000000000000e-02 0.000000000000000e+00 PASS
geometry 4 1 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
geometry 4 3 -2.698804000000000e+00 -2.698804000000000e+00 1.350000000000000e-05 0.000000000000000e+00 PASS
geometry 4 4 -2.698804000000000e+00 -2.698804000000000e+00 1.350000000000000e-05 0.000000000000000e+00 PASS
geometry 8 1 1.349402000000000e+00 1.349402000000000e+00 6.750000000000000e-06 0.000000000000000e+00 PASS
geometry 8 2 -1.349402000000000e+00 -1.349402000000000e+00 6.750000000000000e-06 0.000000000000000e+00 PASS
geometry 8 3 -1.349402000000000e+00 -1.349402000000000e+00 6.750000000000000e-06 0.000000000000000e+00 PASS
crystal size 2.160000000000000e+02 2.160000000000000e+02 1.080000000000000e+01 0.000000000000000e+00 PASS
crystal 14 1 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
crystal 14 3 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
crystal 14 4 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
crystal 70 1 -5.100000000000000e+00 -5.100000000000000e+00 5.100000000000000e-02 0.000000000000000e+00 PASS
crystal 70 2 1.020000000000000e+01 1.020000000000000e+01 5.100000000000000e-03 0.000000000000000e+00 PASS
crystal 70 3 -1.530000000000000e+01 -1.530000000000000e+01 7.650000000000000e-01 0.000000000000000e+00 PASS
DOS E Fermi 1.394280000000000e-01 1.394280000000000e-01 6.970000000000000e-06 0.000000000000000e+00 PASS
DOS energy 2 -4.263000000000000e-01 -4.263000000000000e-01 2.130000000000000e-03 0.000000000000000e+00 PASS
DOS value 2 4.335420000000000e-01 4.335420000000000e-01 2.170000000000000e-05 0.000000000000000e+00 PASS
DOS energy 442 3.458060000000000e-01 3.458060000000000e-01 1.730000000000000e-05 0.000000000000000e+00 PASS
DOS value 442 3.248674000000000e+00 3.248674000000000e+00 1.620000000000000e-05 0.000000000000000e+00 PASS
Direct gap 3.360000000000000e-02 3.360000000000000e-02 1.680000000000000e-15 0.000000000000000e+00 PASS
Indirect gap 3.360000000000000e-02 3.360000000000000e-02 1.680000000000000e-15 0.000000000000000e+00 PASS
Compare to other inputs