Input 12-boron_nitride.01-gs.inp

Commits > Commit 98d0ca144537205e7b2aa0b44074de55ddb8c97d > Run intel_mpi_omp_autotools: [intel2022a-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 -7.004666255500000e+02 -7.004666319500001e+02 1.720000000000000e-05 6.400000074791024e-06 PASS
Free energy -7.004666255500000e+02 -7.004666319500001e+02 1.720000000000000e-05 6.400000074791024e-06 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878931600000e+02 -1.989878955200000e+02 9.799999999999999e-06 2.360000024737019e-06 PASS
Hartree energy -5.236158349200000e+02 -5.236158307700000e+02 7.780000000000000e-06 -4.149999995206599e-06 PASS
Exchange energy -1.749451071900000e+02 -1.749451075800000e+02 1.010000000000000e-06 3.900000251633173e-07 PASS
Correlation energy -2.425818495000000e+01 -2.425818494000000e+01 1.210000000000000e-07 -1.000000082740371e-08 PASS
Kinetic energy 5.188810480700000e+02 5.188810514700000e+02 8.860000000000000e-06 -3.399999968678458e-06 PASS
External energy 5.901098001800000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890199820000021e+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 -4.592767000000000e+00 -4.592766000000000e+00 2.300000000000000e-05 -1.000000000139778e-06 PASS
Eigenvalue 9 -8.833830000000000e-01 -8.833820000000000e-01 4.420000000000000e-05 -1.000000000028756e-06 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 -7.385558000000000e+00 -7.385557000000000e+00 3.690000000000000e-05 -9.999999992515995e-07 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) 0.000000000000000e+00 2.371270863000000e-16 1.500000000000000e-07 -2.371270863000000e-16 PASS
Stress (21) 0.000000000000000e+00 1.939149828000000e-16 1.500000000000000e-07 -1.939149828000000e-16 PASS
Stress (11) 4.346176988000000e+00 4.346177006000000e+00 1.990000000000000e-07 -1.799999971296984e-08 PASS
Stress (22) 2.160889406000000e+00 2.160889398000000e+00 4.570000000000000e-08 7.999999773744548e-09 PASS
Force 1 (x) -4.928666240000000e-01 -4.928665800000000e-01 2.460000000000000e-07 -4.399999997684034e-08 PASS
Force 1 (y) -1.636772480000000e-09 -8.650733380000000e-10 1.460000000000000e-09 -7.716991420000000e-10 PASS
Force 1 (z) 1.616739810000000e-13 0.000000000000000e+00 1.000000000000000e-12 1.616739810000000e-13 PASS
Force 2 (x) 4.928666140000000e-01 4.928666890000000e-01 2.670000000000000e-07 -7.500000004379004e-08 PASS
Force 2 (y) -1.318911540000000e-09 -6.961705660000001e-10 1.180000000000000e-09 -6.227409739999999e-10 PASS
Force 2 (z) -2.292997000000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.292997000000000e-13 PASS
Force 3 (x) -4.928659070000000e-01 -4.928658200000000e-01 2.460000000000000e-07 -8.699999998196262e-08 PASS
Force 3 (y) 4.004634720000000e-09 2.112557240000000e-09 3.390000000000000e-09 1.892077480000000e-09 PASS
Force 3 (z) 3.024583320000000e-13 0.000000000000000e+00 1.000000000000000e-12 3.024583320000000e-13 PASS
Force 4 (x) 4.928659160000000e-01 4.928657100000000e-01 2.910000000000000e-07 2.060000000025930e-07 PASS
Force 4 (y) -1.048950700000000e-09 -5.615744520000000e-10 7.660000000000000e-10 -4.873762480000000e-10 PASS
Force 4 (z) -2.348326130000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.348326130000000e-13 PASS
Compare to other inputs