Input 12-boron_nitride.01-gs.inp

Commits > Commit bb686499811dbfe67b92ca3aeb5b2659998636fa > Run spack_foss-2022a_ppc

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 -7.004666169900000e+02 -7.004666172100000e+02 1.590000000000000e-06 2.199999471486080e-07 PASS
Free energy -7.004666169900000e+02 -7.004666172100000e+02 1.590000000000000e-06 2.199999471486080e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878868800000e+02 -1.989878870700000e+02 4.620000000000000e-07 1.900000086152431e-07 PASS
Hartree energy -5.236158373300000e+02 -5.236158373600000e+02 1.330000000000000e-06 3.000002379849320e-08 PASS
Exchange energy -1.749451067700000e+02 -1.749451067600000e+02 2.370000000000000e-07 -1.000000793283107e-08 PASS
Correlation energy -2.425818494000000e+01 -2.425818494000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.188810444700000e+02 5.188810440800000e+02 1.270000000000000e-06 3.899999683198985e-07 PASS
External energy 5.901098057600000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890194240000028e+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) -1.003551782000000e-16 2.371270863000000e-16 1.500000000000000e-07 -3.374822645000000e-16 PASS
Stress (21) -1.343856063000000e-16 1.939149828000000e-16 1.500000000000000e-07 -3.283005891000000e-16 PASS
Stress (11) 4.346177160000000e+00 4.346177150000000e+00 2.170000000000000e-07 9.999999939225290e-09 PASS
Stress (22) 2.160889442000000e+00 2.160889428000000e+00 1.870000000000000e-08 1.400000027018677e-08 PASS
Force 1 (x) -4.928676250000000e-01 -4.928675130000000e-01 3.100000000000000e-07 -1.119999999965593e-07 PASS
Force 1 (y) -2.179191280000000e-09 -2.189674890000000e-09 1.970000000000000e-11 1.048360999999990e-11 PASS
Force 1 (z) 1.346944890000000e-13 0.000000000000000e+00 1.000000000000000e-12 1.346944890000000e-13 PASS
Force 2 (x) 4.928677570000000e-01 4.928676640000000e-01 3.710000000000000e-07 9.300000003431563e-08 PASS
Force 2 (y) -1.766961320000000e-09 -1.772666940000000e-09 1.290000000000000e-11 5.705620000000107e-12 PASS
Force 2 (z) -1.548255690000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.548255690000000e-13 PASS
Force 3 (x) -4.928668680000000e-01 -4.928668900000000e-01 2.460000000000000e-07 2.199999998842017e-08 PASS
Force 3 (y) 5.195136970000000e-09 5.206170440000000e-09 3.030000000000000e-11 -1.103346999999965e-11 PASS
Force 3 (z) 6.903178960000000e-15 0.000000000000000e+00 1.000000000000000e-12 6.903178960000000e-15 PASS
Force 4 (x) 4.928667360000000e-01 4.928666100000000e-01 2.460000000000000e-07 1.260000000447015e-07 PASS
Force 4 (y) -1.248984380000000e-09 -1.238737890000000e-09 2.210000000000000e-11 -1.024649000000012e-11 PASS
Force 4 (z) 1.322790020000000e-14 0.000000000000000e+00 1.000000000000000e-12 1.322790020000000e-14 PASS
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