Input 11-silicon_force.02-nlcc.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_cuda_serial

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) -7.970111970000000e-02 -7.970112780000001e-02 8.910000000000000e-09 8.100000004063190e-09 PASS
Force 1 (y) -9.836802700000000e-02 -9.836802870000000e-02 4.920000000000000e-09 1.700000001880753e-09 PASS
Force 1 (z) -4.078779710000000e-02 -4.078779960000001e-02 2.750000000000000e-09 2.500000005623004e-09 PASS
Force 2 (x) 6.445238300000000e-03 6.445241380000000e-03 3.390000000000000e-09 -3.079999999835992e-09 PASS
Force 2 (y) 3.848230380000000e-03 3.848226900000000e-03 3.820000000000000e-09 3.479999999538713e-09 PASS
Force 2 (z) -1.012129510000000e-04 -1.012184300000000e-04 6.030000000000000e-09 5.478999999994328e-09 PASS
Force 3 (x) 4.745161450000000e-03 4.745162174999999e-03 7.970000000000000e-10 -7.249999984040856e-10 PASS
Force 3 (y) -3.097480090000000e-03 -3.097475660000000e-03 4.870000000000000e-09 -4.430000000513190e-09 PASS
Force 3 (z) 2.981141360000000e-03 2.981147100000000e-03 6.290000000000000e-09 -5.740000000049178e-09 PASS
Force 4 (x) -7.101441140000000e-03 -7.101435430000001e-03 6.280000000000000e-09 -5.709999999735371e-09 PASS
Force 4 (y) 5.100694490000000e-03 5.100696700000001e-03 2.550000000000000e-09 -2.210000000710255e-09 PASS
Force 4 (z) -2.290186700000000e-03 -2.290184880000000e-03 2.000000000000000e-09 -1.819999999666533e-09 PASS
Force 5 (x) 5.637552000000000e-02 5.637551220000001e-02 8.640000000000000e-09 7.799999993118867e-09 PASS
Force 5 (y) 1.471462910000000e-01 1.471462820000000e-01 9.899999999999999e-09 9.000000023018373e-09 PASS
Force 5 (z) 6.352023640000000e-02 6.352023380000001e-02 3.180000000000000e-09 2.599999993080360e-09 PASS
Force 6 (x) -1.345623360000000e-02 -1.345622290000000e-02 1.180000000000000e-08 -1.069999999887827e-08 PASS
Force 6 (y) 6.291812200000000e-04 6.291871559999999e-04 6.530000000000000e-09 -5.935999999916522e-09 PASS
Force 6 (z) 4.477405780000000e-04 4.477360005000000e-04 5.040000000000000e-09 4.577499999978019e-09 PASS
Force 7 (x) 1.797431320000000e-02 1.797431280000000e-02 8.990000000000000e-10 4.000000018711258e-10 PASS
Force 7 (y) -3.544037500000000e-02 -3.544037610000000e-02 1.210000000000000e-09 1.099999993869893e-09 PASS
Force 7 (z) 2.815434690000000e-02 2.815435250000000e-02 6.220000000000000e-09 -5.600000005379080e-09 PASS
Force 8 (x) 1.471856160000000e-02 1.471855800000000e-02 7.360000000000000e-09 3.599999997758174e-09 PASS
Force 8 (y) -1.981851480000000e-02 -1.981851200000000e-02 3.080000000000000e-09 -2.799999999220093e-09 PASS
Force 8 (z) -5.192426850000000e-02 -5.192426650000000e-02 2.200000000000000e-09 -2.000000005886182e-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 -7.940086470000000e-02 -7.940087400000001e-02 3.970000000000000e-08 9.300000006207121e-09 PASS
Force SCF -1.031475030000000e-10 -3.081139430000000e-10 2.250000000000000e-10 2.049664400000000e-10 PASS
Force NLCC 4.763311580000000e-03 4.763311920000000e-03 3.680000000000000e-10 -3.399999995087888e-10 PASS
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