Input 12-boron_nitride.01-gs.inp

Commits > Commit 15b914f6cf8a906b04634cf1151edac44a3f54fa > Run spack_intel-2023a_serial

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 -7.004666171500000e+02 -7.004666172100000e+02 1.210000000000000e-06 5.999993391014868e-08 PASS
Free energy -7.004666171500000e+02 -7.004666172100000e+02 1.210000000000000e-06 5.999993391014868e-08 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878869600000e+02 -1.989878870700000e+02 4.620000000000000e-07 1.100000019960135e-07 PASS
Hartree energy -5.236158372500000e+02 -5.236158373600000e+02 8.630000000000000e-07 1.099999735743040e-07 PASS
Exchange energy -1.749451067800000e+02 -1.749451067600000e+02 1.430000000000000e-07 -2.000001586566214e-08 PASS
Correlation energy -2.425818494000000e+01 -2.425818494000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.188810445700000e+02 5.188810440800000e+02 1.270000000000000e-06 4.899999339613714e-07 PASS
External energy 5.901098055900000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890194410000049e+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) 1.837556746000000e-16 2.371270863000000e-16 1.500000000000000e-07 -5.337141169999997e-17 PASS
Stress (21) 7.108707615000000e-16 1.939149828000000e-16 1.500000000000000e-07 5.169557787000000e-16 PASS
Stress (11) 4.346177157000000e+00 4.346177150000000e+00 2.170000000000000e-07 6.999999691004177e-09 PASS
Stress (22) 2.160889442000000e+00 2.160889428000000e+00 1.540000000000000e-08 1.400000027018677e-08 PASS
Force 1 (x) -4.928676100000000e-01 -4.928675130000000e-01 3.100000000000000e-07 -9.700000003221021e-08 PASS
Force 1 (y) -2.166104000000000e-09 -2.157790290000000e-09 4.300000000000000e-11 -8.313709999999720e-12 PASS
Force 1 (z) -1.111704480000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.111704480000000e-13 PASS
Force 2 (x) 4.928677430000000e-01 4.928676640000000e-01 3.710000000000000e-07 7.900000004168461e-08 PASS
Force 2 (y) -1.756453610000000e-09 -1.748721390000000e-09 2.890000000000000e-11 -7.732219999999894e-12 PASS
Force 2 (z) -4.696710510000000e-13 0.000000000000000e+00 1.000000000000000e-12 -4.696710510000000e-13 PASS
Force 3 (x) -4.928668460000000e-01 -4.928667390000000e-01 1.710000000000000e-07 -1.070000000269467e-07 PASS
Force 3 (y) 5.165963070000000e-09 5.145920740000000e-09 6.750000000000000e-11 2.004233000000011e-11 PASS
Force 3 (z) -4.380852740000000e-14 0.000000000000000e+00 1.000000000000000e-12 -4.380852740000000e-14 PASS
Force 4 (x) 4.928667130000000e-01 4.928666100000000e-01 2.460000000000000e-07 1.030000000290521e-07 PASS
Force 4 (y) -1.243405470000000e-09 -1.238737890000000e-09 2.210000000000000e-11 -4.667580000000123e-12 PASS
Force 4 (z) -4.249563680000000e-13 0.000000000000000e+00 1.000000000000000e-12 -4.249563680000000e-13 PASS
Compare to other inputs