Input 12-boron_nitride.02-gs_gamma.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run cmake_foss_2022a_full_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Total k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Space group 1.870000000000000e+02 1.870000000000000e+02 1.000000000000000e-12 0.000000000000000e+00 PASS
No. of symmetries 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Total energy -6.922656888400001e+02 -6.922656888399999e+02 3.460000000000000e-07 -1.136868377216160e-13 PASS
Free energy -6.922656888400001e+02 -6.922656888399999e+02 3.460000000000000e-07 -1.136868377216160e-13 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.899884950400000e+02 -1.899884950400000e+02 9.500000000000000e-08 0.000000000000000e+00 PASS
Hartree energy -5.224848078700001e+02 -5.224848078699999e+02 2.610000000000000e-07 -1.136868377216160e-13 PASS
Exchange energy -1.759373958900000e+02 -1.759373958900000e+02 8.799999999999999e-08 -2.842170943040401e-14 PASS
Correlation energy -2.429888982000000e+01 -2.429888982000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.364722101200000e+02 5.364722101200000e+02 2.680000000000000e-07 0.000000000000000e+00 PASS
External energy 5.806215849500001e+02 5.806215849500001e+02 2.900000000000000e-07 0.000000000000000e+00 PASS
Entropy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Fermi energy -2.058246000000000e+00 -2.058246000000000e+00 1.030000000000000e-05 0.000000000000000e+00 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 -2.296271800000000e+01 -2.296271800000000e+01 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -4.241793000000000e+00 -4.241792999999999e+00 2.120000000000000e-05 -8.881784197001252e-16 PASS
Eigenvalue 9 -1.145724000000000e+00 -1.145724000000000e+00 5.730000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 10 8.830510000000000e-01 8.830510000000000e-01 4.420000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) 5.713293090000000e+00 5.713293090000001e+00 2.860000000000000e-07 -8.881784197001252e-16 PASS
Force 1 (y) 3.628956040000000e-09 3.628956300000000e-09 2.600000000000000e-14 -2.600000003310347e-16 PASS
Force 1 (z) -1.189062910000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.189062910000000e-13 PASS
Force 2 (x) -5.713293040000000e+00 -5.713293040000000e+00 2.860000000000000e-07 0.000000000000000e+00 PASS
Force 2 (y) 3.168857490000000e-09 3.168873520000000e-09 2.090000000000000e-14 -1.603000000006410e-14 PASS
Force 2 (z) -3.081757010000000e-13 0.000000000000000e+00 1.000000000000000e-12 -3.081757010000000e-13 PASS
Force 3 (x) 5.713293090000000e+00 5.713293090000001e+00 2.860000000000000e-07 -8.881784197001252e-16 PASS
Force 3 (y) -8.667720440000000e-09 -8.667721000000001e-09 4.330000000000000e-14 5.600000008402564e-16 PASS
Force 3 (z) -2.030210340000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.030210340000000e-13 PASS
Force 4 (x) -5.713293150000000e+00 -5.713293149999999e+00 2.860000000000000e-07 -8.881784197001252e-16 PASS
Force 4 (y) 1.869906920000000e-09 1.869882390000000e-09 3.420000000000000e-14 2.453000000029212e-14 PASS
Force 4 (z) -3.155738360000000e-13 0.000000000000000e+00 1.000000000000000e-12 -3.155738360000000e-13 PASS
Compare to other inputs