Input 12-boron_nitride.01-gs.inp

Commits > Commit 4eed2c655b9f478fca43a397c5feb863f7436add > Run eb_foss-2022a_debug

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 -6.995121925100000e+02 -6.995121933800000e+02 9.850000000000001e-07 8.700000080352766e-07 PASS
Free energy -6.995121925100000e+02 -6.995121933800000e+02 9.850000000000001e-07 8.700000080352766e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.986545107000000e+02 -1.986545109600000e+02 3.810000000000000e-07 2.600000073016417e-07 PASS
Hartree energy -5.242796943600000e+02 -5.242796937400001e+02 7.300000000000000e-07 -6.199999234013376e-07 PASS
Exchange energy -1.748179224000000e+02 -1.748179225000000e+02 1.600000000000000e-07 1.000000224848918e-07 PASS
Correlation energy -2.425111694000000e+01 -2.425111694000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.164739810900001e+02 5.164739815800000e+02 5.830000000000000e-07 -4.899999339613714e-07 PASS
External energy 5.940008908600000e+02 5.940000000000000e+02 2.970000000000000e+01 8.908600000268052e-04 PASS
Entropy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Fermi energy -1.384443000000000e+00 -1.384443000000000e+00 6.920000000000000e-06 -2.220446049250313e-16 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 -2.303039400000000e+01 -2.303039400000000e+01 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -4.550159000000000e+00 -4.550159000000000e+00 2.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -1.057931000000000e+00 -1.057931000000000e+00 5.290000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 10 9.706939999999999e-01 9.706939999999999e-01 4.850000000000000e-05 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 -1.969227200000000e+01 -1.969227200000000e+01 9.850000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 8 -7.384997000000000e+00 -7.384997000000000e+00 3.690000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -1.039236000000000e+00 -1.039236000000000e+00 5.200000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 10 -1.039236000000000e+00 -1.039236000000000e+00 5.200000000000000e-06 0.000000000000000e+00 PASS
Force 1 (x) -8.156461590000000e-01 -8.156460560000000e-01 1.180000000000000e-07 -1.030000000845632e-07 PASS
Force 1 (y) -1.852281870000000e-09 -1.825270940000000e-09 7.460000000000001e-11 -2.701092999999990e-11 PASS
Force 1 (z) -2.421088700000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.421088700000000e-13 PASS
Force 2 (x) 8.156464820000000e-01 8.156464810000000e-01 1.130000000000000e-07 9.999999717180685e-10 PASS
Force 2 (y) -1.472688470000000e-09 -1.452301755000000e-09 5.890000000000000e-11 -2.038671499999991e-11 PASS
Force 2 (z) -6.136345460000000e-13 0.000000000000000e+00 1.000000000000000e-12 -6.136345460000000e-13 PASS
Force 3 (x) -8.156453400000000e-01 -8.156453640000000e-01 1.180000000000000e-07 2.399999998736746e-08 PASS
Force 3 (y) 3.797370290000000e-09 3.741391340000000e-09 1.430000000000000e-10 5.597894999999971e-11 PASS
Force 3 (z) -1.505204780000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.505204780000000e-13 PASS
Force 4 (x) 8.156450159999999e-01 8.156450380000000e-01 2.300000000000000e-07 -2.200000004393132e-08 PASS
Force 4 (y) -4.723999550000001e-10 -4.597082110000000e-10 2.700000000000000e-11 -1.269174400000006e-11 PASS
Force 4 (z) -4.811323710000000e-13 0.000000000000000e+00 1.000000000000000e-12 -4.811323710000000e-13 PASS
Stress (11) 4.439397066000000e+00 4.439328060000000e+00 7.590000000000000e-05 6.900599999948298e-05 PASS
Stress (22) 2.269197353000000e+00 2.267762714000000e+00 1.580000000000000e-03 1.434639000000182e-03 PASS
Stress (12) -1.747002370000000e-16 2.371270863000000e-16 1.500000000000000e-07 -4.118273233000000e-16 PASS
Stress (21) -2.179123405000000e-16 1.939149828000000e-16 1.500000000000000e-07 -4.118273233000000e-16 PASS
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