Input 12-boron_nitride.01-gs.inp

Commits > Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 > Run GCI_foss-cmake: [foss2022a-mpi, foss-full-mpi]

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 4.000000000000000e+00 4.000000000000000e+00 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 1.870000000000000e+02 1.870000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.004666161300000e+02 -7.004666172100000e+02 1.590000000000000e-06 1.079999947251054e-06 PASS
Free energy -7.004666161300000e+02 -7.004666172100000e+02 1.590000000000000e-06 1.079999947251054e-06 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878867800000e+02 -1.989878870700000e+02 4.620000000000000e-07 2.900000026784255e-07 PASS
Hartree energy -5.236158381400001e+02 -5.236158373600000e+02 1.330000000000000e-06 -7.800000503266347e-07 PASS
Exchange energy -1.749451066300000e+02 -1.749451067600000e+02 2.370000000000000e-07 1.299999894399662e-07 PASS
Correlation energy -2.425818493000000e+01 -2.425818494000000e+01 1.210000000000000e-07 1.000000082740371e-08 PASS
Kinetic energy 5.188810436200000e+02 5.188810440800000e+02 1.270000000000000e-06 -4.600000238497159e-07 PASS
External energy 5.901098072700000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890192729999967e+00 PASS
Entropy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Fermi energy -1.358085000000000e+00 -1.358085000000000e+00 6.790000000000000e-06 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 -2.301721800000000e+01 -2.301721800000000e+01 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -4.592766000000000e+00 -4.592766000000000e+00 2.300000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -8.833820000000000e-01 -8.833820000000000e-01 4.420000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 9.623100000000000e-01 9.623100000000000e-01 4.810000000000000e-04 0.000000000000000e+00 PASS
k-point 4 (x) 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
k-point 4 (y) 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
k-point 4 (z) 0.000000000000000e+00 0.000000000000000e+00 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue 1 -1.969038500000000e+01 -1.969038500000000e+01 9.850000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 8 -7.385557000000000e+00 -7.385557000000000e+00 3.690000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -8.661180000000001e-01 -8.661180000000001e-01 4.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -8.661180000000001e-01 -8.661180000000001e-01 4.330000000000000e-05 0.000000000000000e+00 PASS
Stress (12) 5.452833724000000e-16 2.371270863000000e-16 1.500000000000000e-07 3.081562861000000e-16 PASS
Stress (21) 5.792320267000000e-16 1.939149828000000e-16 1.500000000000000e-07 3.853170439000000e-16 PASS
Stress (11) 4.346177196000000e+00 4.346177150000000e+00 2.170000000000000e-07 4.600000025334339e-08 PASS
Stress (22) 2.160889440000000e+00 2.160889428000000e+00 1.870000000000000e-08 1.200000010470603e-08 PASS
Force 1 (x) -4.928675790000000e-01 -4.928675130000000e-01 3.100000000000000e-07 -6.600000002077167e-08 PASS
Force 1 (y) -2.195329870000000e-09 -2.189674890000000e-09 1.970000000000000e-11 -5.654980000000136e-12 PASS
Force 1 (z) 6.242861380000000e-14 0.000000000000000e+00 1.000000000000000e-12 6.242861380000000e-14 PASS
Force 2 (x) 4.928676650000000e-01 4.928676640000000e-01 3.710000000000000e-07 1.000000027229220e-09 PASS
Force 2 (y) -1.773663640000000e-09 -1.772666940000000e-09 1.290000000000000e-11 -9.966999999998752e-13 PASS
Force 2 (z) -1.690251650000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.690251650000000e-13 PASS
Force 3 (x) -4.928668920000000e-01 -4.928668900000000e-01 2.460000000000000e-07 -1.999999998947288e-09 PASS
Force 3 (y) 5.203484190000000e-09 5.206170440000000e-09 3.030000000000000e-11 -2.686249999999340e-12 PASS
Force 3 (z) 1.590794550000000e-13 0.000000000000000e+00 1.000000000000000e-12 1.590794550000000e-13 PASS
Force 4 (x) 4.928668070000000e-01 4.928666100000000e-01 2.460000000000000e-07 1.970000000350858e-07 PASS
Force 4 (y) -1.234490690000000e-09 -1.238737890000000e-09 2.210000000000000e-11 4.247199999999997e-12 PASS
Force 4 (z) -5.248290330000000e-14 0.000000000000000e+00 1.000000000000000e-12 -5.248290330000000e-14 PASS
Compare to other inputs