Input 12-boron_nitride.01-gs.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_mpi_omp_autotools: [foss2023a-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 -7.004666176100000e+02 -7.004666319500001e+02 1.720000000000000e-05 1.434000012068282e-05 PASS
Free energy -7.004666176100000e+02 -7.004666319500001e+02 1.720000000000000e-05 1.434000012068282e-05 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878872600000e+02 -1.989878955200000e+02 9.799999999999999e-06 8.260000015525293e-06 PASS
Hartree energy -5.236158370900000e+02 -5.236158307700000e+02 7.780000000000000e-06 -6.320000011328375e-06 PASS
Exchange energy -1.749451068100000e+02 -1.749451075800000e+02 1.010000000000000e-06 7.700000139720942e-07 PASS
Correlation energy -2.425818494000000e+01 -2.425818494000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.188810448500000e+02 5.188810514700000e+02 8.860000000000000e-06 -6.620000021939632e-06 PASS
External energy 5.901098051600000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890194840000049e+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 -8.833820000000000e-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) 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) 4.346177133000000e+00 4.346177006000000e+00 1.990000000000000e-07 1.270000007380645e-07 PASS
Stress (22) 2.160889440000000e+00 2.160889398000000e+00 4.570000000000000e-08 4.199999992238190e-08 PASS
Force 1 (x) -4.928674590000000e-01 -4.928674200000000e-01 3.180000000000000e-07 -3.900000000722770e-08 PASS
Force 1 (y) -2.149479670000000e-09 -8.650733380000000e-10 1.460000000000000e-09 -1.284406332000000e-09 PASS
Force 1 (z) -1.476071290000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.476071290000000e-13 PASS
Force 2 (x) 4.928676050000000e-01 4.928675500000000e-01 5.200000000000000e-07 5.499999999880600e-08 PASS
Force 2 (y) -1.744945570000000e-09 -6.961705660000001e-10 1.180000000000000e-09 -1.048775004000000e-09 PASS
Force 2 (z) 6.303966010000000e-14 0.000000000000000e+00 1.000000000000000e-12 6.303966010000000e-14 PASS
Force 3 (x) -4.928666100000000e-01 -4.928667630000000e-01 1.690000000000000e-07 1.530000000027343e-07 PASS
Force 3 (y) 5.140356060000000e-09 2.112557240000000e-09 3.390000000000000e-09 3.027798820000000e-09 PASS
Force 3 (z) -3.316353670000000e-14 0.000000000000000e+00 1.000000000000000e-12 -3.316353670000000e-14 PASS
Force 4 (x) 4.928664640000000e-01 4.928666100000000e-01 2.460000000000000e-07 -1.459999999786632e-07 PASS
Force 4 (y) -1.245930820000000e-09 -5.615744520000000e-10 7.660000000000000e-10 -6.843563680000000e-10 PASS
Force 4 (z) 1.177310060000000e-13 0.000000000000000e+00 1.000000000000000e-12 1.177310060000000e-13 PASS
Compare to other inputs