Input 11-silicon_force.02-nlcc.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_serial_opt

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) -7.970113540000000e-02 -7.970112780000001e-02 8.910000000000000e-09 -7.599999990448580e-09 PASS
Force 1 (y) -9.836801380000000e-02 -9.836802870000000e-02 4.920000000000000e-09 1.489999999770841e-08 FAIL
Force 1 (z) -4.078780760000000e-02 -4.078779960000001e-02 2.750000000000000e-09 -7.999999995789153e-09 FAIL
Force 2 (x) 6.445207840000000e-03 6.445241380000000e-03 3.390000000000000e-09 -3.354000000042184e-08 FAIL
Force 2 (y) 3.848241110000000e-03 3.848226900000000e-03 3.820000000000000e-09 1.420999999959816e-08 FAIL
Force 2 (z) -1.012248330000000e-04 -1.012184300000000e-04 6.030000000000000e-09 -6.403000000002046e-09 FAIL
Force 3 (x) 4.745144190000000e-03 4.745162174999999e-03 7.970000000000000e-10 -1.798499999882547e-08 FAIL
Force 3 (y) -3.097485430000000e-03 -3.097475660000000e-03 4.870000000000000e-09 -9.770000000425966e-09 FAIL
Force 3 (z) 2.981121670000000e-03 2.981147100000000e-03 6.290000000000000e-09 -2.542999999986806e-08 FAIL
Force 4 (x) -7.101463240000000e-03 -7.101435430000001e-03 6.280000000000000e-09 -2.780999999903166e-08 FAIL
Force 4 (y) 5.100706730000000e-03 5.100696700000001e-03 2.550000000000000e-09 1.002999999895338e-08 FAIL
Force 4 (z) -2.290200170000000e-03 -2.290184880000000e-03 2.000000000000000e-09 -1.528999999961950e-08 FAIL
Force 5 (x) 5.637553690000000e-02 5.637551220000001e-02 8.640000000000000e-09 2.469999999671346e-08 FAIL
Force 5 (y) 1.471462540000000e-01 1.471462820000000e-01 9.899999999999999e-09 -2.799999998526204e-08 FAIL
Force 5 (z) 6.352023460000000e-02 6.352023380000001e-02 3.180000000000000e-09 7.999999968033578e-10 PASS
Force 6 (x) -1.345622220000000e-02 -1.345622290000000e-02 1.180000000000000e-08 7.000000024071085e-10 PASS
Force 6 (y) 6.291695630000000e-04 6.291871559999999e-04 6.530000000000000e-09 -1.759299999995814e-08 FAIL
Force 6 (z) 4.477718840000000e-04 4.477360005000000e-04 5.040000000000000e-09 3.588350000000235e-08 FAIL
Force 7 (x) 1.797434130000000e-02 1.797431280000000e-02 8.990000000000000e-10 2.849999999887665e-08 FAIL
Force 7 (y) -3.544035360000000e-02 -3.544037610000000e-02 1.210000000000000e-09 2.249999999509589e-08 FAIL
Force 7 (z) 2.815434010000000e-02 2.815435250000000e-02 6.220000000000000e-09 -1.240000000249375e-08 FAIL
Force 8 (x) 1.471859060000000e-02 1.471855800000000e-02 7.360000000000000e-09 3.259999999810637e-08 FAIL
Force 8 (y) -1.981851870000000e-02 -1.981851200000000e-02 3.080000000000000e-09 -6.699999999248973e-09 FAIL
Force 8 (z) -5.192423570000000e-02 -5.192426650000000e-02 2.200000000000000e-09 3.079999999489047e-08 FAIL
Force Ion-ion -3.572645120000000e-01 -3.572645120000000e-01 1.790000000000000e-08 0.000000000000000e+00 PASS
Force Local 3.521402890000000e-01 3.521402600000000e-01 1.760000000000000e-07 2.900000001249126e-08 PASS
Force NL -7.940091230000000e-02 -7.940087400000001e-02 3.970000000000000e-08 -3.829999999094280e-08 PASS
Force SCF -7.921975149999999e-09 -3.081139430000000e-10 2.250000000000000e-10 -7.613861206999999e-09 FAIL
Force NLCC 4.763313950000000e-03 4.763311920000000e-03 3.680000000000000e-10 2.029999999694776e-09 FAIL
Compare to other inputs