Input 12-boron_nitride.01-gs.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_valgrind

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 -7.004666179200000e+02 -7.004666172100000e+02 1.210000000000000e-06 -7.099999947968172e-07 PASS
Free energy -7.004666179200000e+02 -7.004666172100000e+02 1.210000000000000e-06 -7.099999947968172e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878872000000e+02 -1.989878870700000e+02 4.620000000000000e-07 -1.299999894399662e-07 PASS
Hartree energy -5.236158366900000e+02 -5.236158373600000e+02 8.630000000000000e-07 6.699999630654929e-07 PASS
Exchange energy -1.749451068600000e+02 -1.749451067600000e+02 1.430000000000000e-07 -1.000000224848918e-07 PASS
Correlation energy -2.425818494000000e+01 -2.425818494000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.188810446400000e+02 5.188810440800000e+02 1.270000000000000e-06 5.599999894911889e-07 PASS
External energy 5.901098050400000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890194960000031e+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) 4.703359796000000e-16 2.371270863000000e-16 1.500000000000000e-07 2.332088933000000e-16 PASS
Stress (21) 4.271238761000000e-16 1.939149828000000e-16 1.500000000000000e-07 2.332088933000000e-16 PASS
Stress (11) 4.346177134000000e+00 4.346177150000000e+00 2.170000000000000e-07 -1.599999954748910e-08 PASS
Stress (22) 2.160889417000000e+00 2.160889428000000e+00 1.540000000000000e-08 -1.100000002196566e-08 PASS
Force 1 (x) -4.928672310000000e-01 -4.928675130000000e-01 3.100000000000000e-07 2.819999999625900e-07 PASS
Force 1 (y) -2.146973830000000e-09 -2.157790290000000e-09 4.300000000000000e-11 1.081646000000012e-11 PASS
Force 1 (z) 2.298568820000000e-13 0.000000000000000e+00 1.000000000000000e-12 2.298568820000000e-13 PASS
Force 2 (x) 4.928673270000000e-01 4.928676640000000e-01 3.710000000000000e-07 -3.369999999613960e-07 PASS
Force 2 (y) -1.744823290000000e-09 -1.748721390000000e-09 2.890000000000000e-11 3.898100000000177e-12 PASS
Force 2 (z) -1.099697360000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.099697360000000e-13 PASS
Force 3 (x) -4.928665790000000e-01 -4.928667390000000e-01 1.710000000000000e-07 1.599999999712942e-07 PASS
Force 3 (y) 5.143205170000000e-09 5.145920740000000e-09 6.750000000000000e-11 -2.715570000000084e-12 PASS
Force 3 (z) 8.855376380000000e-14 0.000000000000000e+00 1.000000000000000e-12 8.855376380000000e-14 PASS
Force 4 (x) 4.928664830000000e-01 4.928666100000000e-01 2.460000000000000e-07 -1.269999999609084e-07 PASS
Force 4 (y) -1.251408060000000e-09 -1.238737890000000e-09 2.210000000000000e-11 -1.267017000000005e-11 PASS
Force 4 (z) -1.846104990000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.846104990000000e-13 PASS
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