Input 12-boron_nitride.01-gs.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2023a_serial_omp

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 -7.004666170600000e+02 -7.004666172100000e+02 1.210000000000000e-06 1.500000053056283e-07 PASS
Free energy -7.004666170600000e+02 -7.004666172100000e+02 1.210000000000000e-06 1.500000053056283e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878869300000e+02 -1.989878870700000e+02 4.620000000000000e-07 1.399999973727972e-07 PASS
Hartree energy -5.236158373200000e+02 -5.236158373600000e+02 8.630000000000000e-07 4.000003173132427e-08 PASS
Exchange energy -1.749451067700000e+02 -1.749451067600000e+02 1.430000000000000e-07 -1.000000793283107e-08 PASS
Correlation energy -2.425818494000000e+01 -2.425818494000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.188810445100000e+02 5.188810440800000e+02 1.270000000000000e-06 4.300000000512227e-07 PASS
External energy 5.901098057000000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890194299999962e+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) 4.420457436000000e-17 2.371270863000000e-16 1.500000000000000e-07 -1.929225119400000e-16 PASS
Stress (21) 5.713196612000000e-16 1.939149828000000e-16 1.500000000000000e-07 3.774046784000000e-16 PASS
Stress (11) 4.346177158000000e+00 4.346177150000000e+00 2.170000000000000e-07 7.999999773744548e-09 PASS
Stress (22) 2.160889443000000e+00 2.160889428000000e+00 1.540000000000000e-08 1.499999990883794e-08 PASS
Force 1 (x) -4.928676300000000e-01 -4.928675130000000e-01 3.100000000000000e-07 -1.170000000216831e-07 PASS
Force 1 (y) -2.171832050000000e-09 -2.157790290000000e-09 4.300000000000000e-11 -1.404176000000007e-11 PASS
Force 1 (z) -7.859566540000000e-14 0.000000000000000e+00 1.000000000000000e-12 -7.859566540000000e-14 PASS
Force 2 (x) 4.928677640000000e-01 4.928676640000000e-01 3.710000000000000e-07 1.000000000028756e-07 PASS
Force 2 (y) -1.761087500000000e-09 -1.748721390000000e-09 2.890000000000000e-11 -1.236610999999987e-11 PASS
Force 2 (z) -1.832117280000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.832117280000000e-13 PASS
Force 3 (x) -4.928668600000000e-01 -4.928667390000000e-01 1.710000000000000e-07 -1.210000000195777e-07 PASS
Force 3 (y) 5.178901190000000e-09 5.145920740000000e-09 6.750000000000000e-11 3.298044999999975e-11 PASS
Force 3 (z) 3.443083830000000e-14 0.000000000000000e+00 1.000000000000000e-12 3.443083830000000e-14 PASS
Force 4 (x) 4.928667260000000e-01 4.928666100000000e-01 2.460000000000000e-07 1.159999999944539e-07 PASS
Force 4 (y) -1.245981640000000e-09 -1.238737890000000e-09 2.210000000000000e-11 -7.243750000000025e-12 PASS
Force 4 (z) -2.592724050000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.592724050000000e-13 PASS
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