Input 11-silicon_force.02-nlcc.inp

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.270000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) -7.970113590000000e-02 -7.970112780000001e-02 8.910000000000000e-09 -8.099999990185403e-09 PASS
Force 1 (y) -9.836803040000000e-02 -9.836802870000000e-02 4.920000000000000e-09 -1.700000001880753e-09 PASS
Force 1 (z) -4.078780210000000e-02 -4.078779960000001e-02 2.750000000000000e-09 -2.499999991745216e-09 PASS
Force 2 (x) 6.445244470000000e-03 6.445241380000000e-03 3.390000000000000e-09 3.089999999796034e-09 PASS
Force 2 (y) 3.848223430000000e-03 3.848226900000000e-03 3.820000000000000e-09 -3.470000000446033e-09 PASS
Force 2 (z) -1.012239090000000e-04 -1.012184300000000e-04 6.030000000000000e-09 -5.479000000007880e-09 PASS
Force 3 (x) 4.745162900000000e-03 4.745162174999999e-03 7.970000000000000e-10 7.250000010061708e-10 PASS
Force 3 (y) -3.097471240000000e-03 -3.097475660000000e-03 4.870000000000000e-09 4.419999999685786e-09 PASS
Force 3 (z) 2.981152800000000e-03 2.981147100000000e-03 6.290000000000000e-09 5.700000000209010e-09 PASS
Force 4 (x) -7.101429720000000e-03 -7.101435430000001e-03 6.280000000000000e-09 5.710000000602733e-09 PASS
Force 4 (y) 5.100698900000000e-03 5.100696700000001e-03 2.550000000000000e-09 2.199999999015489e-09 PASS
Force 4 (z) -2.290183070000000e-03 -2.290184880000000e-03 2.000000000000000e-09 1.810000000140172e-09 PASS
Force 5 (x) 5.637550430000000e-02 5.637551220000001e-02 8.640000000000000e-09 -7.900000008331798e-09 PASS
Force 5 (y) 1.471462730000000e-01 1.471462820000000e-01 9.899999999999999e-09 -8.999999995262797e-09 PASS
Force 5 (z) 6.352023120000000e-02 6.352023380000001e-02 3.180000000000000e-09 -2.600000006958147e-09 PASS
Force 6 (x) -1.345621220000000e-02 -1.345622290000000e-02 1.180000000000000e-08 1.070000000234772e-08 PASS
Force 6 (y) 6.291930910000000e-04 6.291871559999999e-04 6.530000000000000e-09 5.935000000028938e-09 PASS
Force 6 (z) 4.477314230000000e-04 4.477360005000000e-04 5.040000000000000e-09 -4.577500000032229e-09 PASS
Force 7 (x) 1.797431230000000e-02 1.797431280000000e-02 8.990000000000000e-10 -4.999999997368221e-10 PASS
Force 7 (y) -3.544037720000000e-02 -3.544037610000000e-02 1.210000000000000e-09 -1.100000000808787e-09 PASS
Force 7 (z) 2.815435820000000e-02 2.815435250000000e-02 6.220000000000000e-09 5.699999996305882e-09 PASS
Force 8 (x) 1.471855400000000e-02 1.471855800000000e-02 7.360000000000000e-09 -4.000000001364024e-09 PASS
Force 8 (y) -1.981850920000000e-02 -1.981851200000000e-02 3.080000000000000e-09 2.799999999220093e-09 PASS
Force 8 (z) -5.192426450000000e-02 -5.192426650000000e-02 2.200000000000000e-09 1.999999998947288e-09 PASS
Force Ion-ion -3.572645120000000e-01 -3.572645120000000e-01 1.790000000000000e-08 0.000000000000000e+00 PASS
Force Local 3.521402600000000e-01 3.521402600000000e-01 1.760000000000000e-07 0.000000000000000e+00 PASS
Force NL -7.940088300000001e-02 -7.940087400000001e-02 3.970000000000000e-08 -8.999999995262797e-09 PASS
Force SCF -5.130807800000000e-10 -3.081139430000000e-10 2.250000000000000e-10 -2.049668370000000e-10 PASS
Force NLCC 4.763312250000000e-03 4.763311920000000e-03 3.680000000000000e-10 3.300000004161086e-10 PASS
Compare to other inputs