Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ag fcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ag__MO_111986436268_001 [4.07329106331] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.29316425 0. 0. ] [ 0. 16.29316425 0. ] [ 0. 0. 16.29316425]] Unrelaxed Cell Vector: [16.29316425324, 0.0, 16.29316425324, 0.0, 0.0, 16.29316425324] Unrelaxed Cell Energy: -769.072285572 Energy of Unrelaxed Cell With Vacancy: -769.072285572 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:45 -763.063908 0.4755 FIRE: 1 22:07:45 -763.092344 0.4242 FIRE: 2 22:07:45 -763.136809 0.3278 FIRE: 3 22:07:45 -763.178798 0.1978 FIRE: 4 22:07:45 -763.203196 0.0857 FIRE: 5 22:07:45 -763.207068 0.0956 FIRE: 6 22:07:45 -763.208077 0.0928 FIRE: 7 22:07:45 -763.209957 0.0873 FIRE: 8 22:07:45 -763.212456 0.0794 FIRE: 9 22:07:45 -763.215245 0.0692 FIRE: 10 22:07:45 -763.217977 0.0573 FIRE: 11 22:07:45 -763.220337 0.0441 FIRE: 12 22:07:45 -763.222113 0.0302 FIRE: 13 22:07:45 -763.223330 0.0266 FIRE: 14 22:07:45 -763.223969 0.0435 FIRE: 15 22:07:45 -763.224292 0.0558 FIRE: 16 22:07:45 -763.224373 0.0550 FIRE: 17 22:07:45 -763.224530 0.0534 FIRE: 18 22:07:45 -763.224753 0.0510 FIRE: 19 22:07:45 -763.225029 0.0481 FIRE: 20 22:07:45 -763.225342 0.0444 FIRE: 21 22:07:45 -763.225673 0.0400 FIRE: 22 22:07:45 -763.226005 0.0352 FIRE: 23 22:07:45 -763.226352 0.0293 FIRE: 24 22:07:45 -763.226688 0.0225 FIRE: 25 22:07:45 -763.226985 0.0147 FIRE: 26 22:07:45 -763.227218 0.0119 FIRE: 27 22:07:46 -763.227388 0.0148 FIRE: 28 22:07:46 -763.227525 0.0173 FIRE: 29 22:07:46 -763.227679 0.0181 FIRE: 30 22:07:46 -763.227895 0.0169 FIRE: 31 22:07:46 -763.228175 0.0165 FIRE: 32 22:07:46 -763.228452 0.0126 FIRE: 33 22:07:46 -763.228594 0.0053 FIRE: 34 22:07:46 -763.228509 0.0082 FIRE: 35 22:07:46 -763.228520 0.0079 FIRE: 36 22:07:46 -763.228539 0.0074 FIRE: 37 22:07:46 -763.228564 0.0066 FIRE: 38 22:07:46 -763.228592 0.0056 FIRE: 39 22:07:46 -763.228618 0.0044 FIRE: 40 22:07:46 -763.228638 0.0031 FIRE: 41 22:07:46 -763.228653 0.0026 FIRE: 42 22:07:46 -763.228662 0.0032 FIRE: 43 22:07:46 -763.228668 0.0038 FIRE: 44 22:07:46 -763.228673 0.0039 FIRE: 45 22:07:46 -763.228682 0.0034 FIRE: 46 22:07:46 -763.228692 0.0027 FIRE: 47 22:07:46 -763.228701 0.0019 FIRE: 48 22:07:46 -763.228700 0.0016 FIRE: 49 22:07:46 -763.228700 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839040 Iterations: 331 Function evaluations: 606 Current VFE: 2.83904033626 Energy of Supercell: -769.072285572 Unrelaxed Cell Volume: 4325.30071598 Current Relaxed Cell Volume: 4323.12015296 Current Relaxation Volume: 2.18056302313 Current Cell: [[ 1.62904250e+01 0.00000000e+00 0.00000000e+00] [ 4.60420353e-08 1.62904264e+01 0.00000000e+00] [ 1.86392251e-07 -2.86742224e-07 1.62904259e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:15 -763.229057 0.0023 FIRE: 1 22:08:15 -763.229058 0.0020 FIRE: 2 22:08:15 -763.229060 0.0017 FIRE: 3 22:08:15 -763.229062 0.0011 FIRE: 4 22:08:15 -763.229064 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839033 Iterations: 143 Function evaluations: 333 Current VFE: 2.83903283032 Energy of Supercell: -769.072285572 Unrelaxed Cell Volume: 4325.30071598 Current Relaxed Cell Volume: 4323.11487088 Current Relaxation Volume: 2.18584510277 Current Cell: [[ 1.62904194e+01 0.00000000e+00 0.00000000e+00] [ 4.74042534e-08 1.62904189e+01 0.00000000e+00] [ 1.87270558e-07 -2.95653292e-07 1.62904191e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:30 -763.229064 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839033 Iterations: 112 Function evaluations: 276 Step Time Energy fmax FIRE: 0 22:08:43 -763.229064 0.0008 FIRE: 1 22:08:43 -763.229064 0.0007 FIRE: 2 22:08:43 -763.229065 0.0006 FIRE: 3 22:08:44 -763.229065 0.0005 FIRE: 4 22:08:44 -763.229066 0.0004 FIRE: 5 22:08:44 -763.229067 0.0003 FIRE: 6 22:08:44 -763.229067 0.0002 FIRE: 7 22:08:44 -763.229067 0.0001 FIRE: 8 22:08:44 -763.229067 0.0002 FIRE: 9 22:08:44 -763.229067 0.0002 FIRE: 10 22:08:44 -763.229067 0.0002 FIRE: 11 22:08:44 -763.229067 0.0002 FIRE: 12 22:08:44 -763.229067 0.0002 FIRE: 13 22:08:44 -763.229067 0.0001 FIRE: 14 22:08:44 -763.229067 0.0001 FIRE: 15 22:08:44 -763.229067 0.0001 FIRE: 16 22:08:44 -763.229067 0.0001 FIRE: 17 22:08:44 -763.229067 0.0001 FIRE: 18 22:08:44 -763.229067 0.0000 FIRE: 19 22:08:44 -763.229067 0.0000 Optimization terminated successfully. Current function value: 2.839030 Iterations: 192 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.83902985144 Vacancy Formation Energy (unrelaxed): 3.00418861551 Unrelaxed Cell Volume: 4325.30071598 Relaxed Cell Volume: 4323.11487088 Relaxation Volume: 2.18584510277 Relaxed Cell Vector: [16.29041503167889, 4.877089746762316e-08, 16.29041479539557, 1.808406470063127e-07, -2.9976655735704995e-07, 16.290414620852427] Unrelaxed Cell Vector: [16.29316425324, 0.0, 16.29316425324, 0.0, 0.0, 16.29316425324] Relaxed Cell: [[ 1.62904150e+01 0.00000000e+00 0.00000000e+00] [ 4.87708975e-08 1.62904148e+01 0.00000000e+00] [ 1.80840647e-07 -2.99766557e-07 1.62904146e+01]] Unrelaxed Cell: [[16.29316425 0. 0. ] [ 0. 16.29316425 0. ] [ 0. 0. 16.29316425]] Supercell Size: 5 Unrelaxed Cell: [[20.36645532 0. 0. ] [ 0. 20.36645532 0. ] [ 0. 0. 20.36645532]] Unrelaxed Cell Vector: [20.366455316550002, 0.0, 20.366455316550002, 0.0, 0.0, 20.366455316550002] Unrelaxed Cell Energy: -1502.09430776 Energy of Unrelaxed Cell With Vacancy: -1502.09430776 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:03 -1496.085931 0.4755 FIRE: 1 22:09:03 -1496.114367 0.4242 FIRE: 2 22:09:03 -1496.158830 0.3278 FIRE: 3 22:09:03 -1496.200818 0.1978 FIRE: 4 22:09:03 -1496.225214 0.0857 FIRE: 5 22:09:03 -1496.229099 0.0957 FIRE: 6 22:09:04 -1496.230111 0.0929 FIRE: 7 22:09:04 -1496.231999 0.0875 FIRE: 8 22:09:04 -1496.234509 0.0795 FIRE: 9 22:09:04 -1496.237313 0.0694 FIRE: 10 22:09:04 -1496.240061 0.0574 FIRE: 11 22:09:04 -1496.242438 0.0442 FIRE: 12 22:09:04 -1496.244225 0.0303 FIRE: 13 22:09:04 -1496.245445 0.0267 FIRE: 14 22:09:04 -1496.246069 0.0437 FIRE: 15 22:09:04 -1496.246356 0.0558 FIRE: 16 22:09:04 -1496.246436 0.0550 FIRE: 17 22:09:04 -1496.246592 0.0535 FIRE: 18 22:09:04 -1496.246814 0.0511 FIRE: 19 22:09:04 -1496.247089 0.0481 FIRE: 20 22:09:04 -1496.247402 0.0444 FIRE: 21 22:09:04 -1496.247734 0.0401 FIRE: 22 22:09:04 -1496.248069 0.0352 FIRE: 23 22:09:04 -1496.248422 0.0294 FIRE: 24 22:09:04 -1496.248770 0.0225 FIRE: 25 22:09:04 -1496.249086 0.0148 FIRE: 26 22:09:04 -1496.249349 0.0115 FIRE: 27 22:09:04 -1496.249559 0.0144 FIRE: 28 22:09:04 -1496.249745 0.0169 FIRE: 29 22:09:04 -1496.249956 0.0178 FIRE: 30 22:09:04 -1496.250239 0.0169 FIRE: 31 22:09:04 -1496.250595 0.0165 FIRE: 32 22:09:05 -1496.250964 0.0125 FIRE: 33 22:09:05 -1496.251218 0.0051 FIRE: 34 22:09:05 -1496.251262 0.0072 FIRE: 35 22:09:05 -1496.251273 0.0068 FIRE: 36 22:09:05 -1496.251292 0.0062 FIRE: 37 22:09:05 -1496.251317 0.0053 FIRE: 38 22:09:05 -1496.251345 0.0042 FIRE: 39 22:09:05 -1496.251371 0.0031 FIRE: 40 22:09:05 -1496.251392 0.0020 FIRE: 41 22:09:05 -1496.251408 0.0021 FIRE: 42 22:09:05 -1496.251420 0.0025 FIRE: 43 22:09:05 -1496.251430 0.0031 FIRE: 44 22:09:05 -1496.251440 0.0032 FIRE: 45 22:09:05 -1496.251455 0.0033 FIRE: 46 22:09:05 -1496.251474 0.0029 FIRE: 47 22:09:05 -1496.251490 0.0019 FIRE: 48 22:09:05 -1496.251497 0.0018 FIRE: 49 22:09:05 -1496.251498 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838438 Iterations: 373 Function evaluations: 677 Current VFE: 2.83843847944 Energy of Supercell: -1502.09430776 Unrelaxed Cell Volume: 8447.8529609 Current Relaxed Cell Volume: 8445.67168652 Current Relaxation Volume: 2.18127438029 Current Cell: [[ 2.03647018e+01 0.00000000e+00 0.00000000e+00] [ 9.76945799e-09 2.03647056e+01 0.00000000e+00] [-2.99010503e-06 -7.24830179e-07 2.03646994e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:10:06 -1496.251681 0.0022 FIRE: 1 22:10:06 -1496.251682 0.0020 FIRE: 2 22:10:06 -1496.251685 0.0016 FIRE: 3 22:10:06 -1496.251689 0.0012 FIRE: 4 22:10:06 -1496.251692 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838427 Iterations: 157 Function evaluations: 338 Current VFE: 2.83842730413 Energy of Supercell: -1502.09430776 Unrelaxed Cell Volume: 8447.8529609 Current Relaxed Cell Volume: 8445.66752364 Current Relaxation Volume: 2.18543726342 Current Cell: [[ 2.03646997e+01 0.00000000e+00 0.00000000e+00] [ 1.00637563e-08 2.03646988e+01 0.00000000e+00] [-3.02422699e-06 -7.21266677e-07 2.03646983e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:10:36 -1496.251692 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838427 Iterations: 118 Function evaluations: 292 Step Time Energy fmax FIRE: 0 22:11:00 -1496.251692 0.0010 FIRE: 1 22:11:01 -1496.251692 0.0009 FIRE: 2 22:11:01 -1496.251694 0.0008 FIRE: 3 22:11:01 -1496.251695 0.0007 FIRE: 4 22:11:01 -1496.251697 0.0005 FIRE: 5 22:11:01 -1496.251699 0.0004 FIRE: 6 22:11:01 -1496.251700 0.0004 FIRE: 7 22:11:01 -1496.251702 0.0003 FIRE: 8 22:11:01 -1496.251704 0.0002 FIRE: 9 22:11:01 -1496.251705 0.0003 FIRE: 10 22:11:01 -1496.251706 0.0003 FIRE: 11 22:11:01 -1496.251707 0.0002 FIRE: 12 22:11:01 -1496.251707 0.0002 FIRE: 13 22:11:01 -1496.251707 0.0002 FIRE: 14 22:11:01 -1496.251707 0.0002 FIRE: 15 22:11:01 -1496.251707 0.0002 FIRE: 16 22:11:01 -1496.251707 0.0001 FIRE: 17 22:11:01 -1496.251707 0.0001 FIRE: 18 22:11:01 -1496.251707 0.0001 FIRE: 19 22:11:01 -1496.251707 0.0001 Optimization terminated successfully. Current function value: 2.838412 Iterations: 196 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.83841209852 Vacancy Formation Energy (unrelaxed): 3.00418861551 Unrelaxed Cell Volume: 8447.8529609 Relaxed Cell Volume: 8445.66752364 Relaxation Volume: 2.18543726342 Relaxed Cell Vector: [20.364691283888646, 1.0184951521642118e-08, 20.36469214997379, -3.131203608889284e-06, -7.396347313378975e-07, 20.364692241842427] Unrelaxed Cell Vector: [20.366455316550002, 0.0, 20.366455316550002, 0.0, 0.0, 20.366455316550002] Relaxed Cell: [[ 2.03646913e+01 0.00000000e+00 0.00000000e+00] [ 1.01849515e-08 2.03646921e+01 0.00000000e+00] [-3.13120361e-06 -7.39634731e-07 2.03646922e+01]] Unrelaxed Cell: [[20.36645532 0. 0. ] [ 0. 20.36645532 0. ] [ 0. 0. 20.36645532]] Supercell Size: 6 Unrelaxed Cell: [[24.43974638 0. 0. ] [ 0. 24.43974638 0. ] [ 0. 0. 24.43974638]] Unrelaxed Cell Vector: [24.43974637986, 0.0, 24.43974637986, 0.0, 0.0, 24.43974637986] Unrelaxed Cell Energy: -2595.6189638 Energy of Unrelaxed Cell With Vacancy: -2595.6189638 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:11:41 -2589.610587 0.4755 FIRE: 1 22:11:41 -2589.639023 0.4242 FIRE: 2 22:11:41 -2589.683486 0.3278 FIRE: 3 22:11:41 -2589.725474 0.1978 FIRE: 4 22:11:41 -2589.749869 0.0857 FIRE: 5 22:11:41 -2589.753752 0.0957 FIRE: 6 22:11:41 -2589.754764 0.0929 FIRE: 7 22:11:41 -2589.756652 0.0875 FIRE: 8 22:11:41 -2589.759161 0.0795 FIRE: 9 22:11:41 -2589.761964 0.0694 FIRE: 10 22:11:41 -2589.764712 0.0574 FIRE: 11 22:11:41 -2589.767088 0.0442 FIRE: 12 22:11:42 -2589.768876 0.0303 FIRE: 13 22:11:42 -2589.770097 0.0267 FIRE: 14 22:11:42 -2589.770727 0.0437 FIRE: 15 22:11:42 -2589.771022 0.0559 FIRE: 16 22:11:42 -2589.771102 0.0551 FIRE: 17 22:11:42 -2589.771258 0.0535 FIRE: 18 22:11:42 -2589.771481 0.0511 FIRE: 19 22:11:42 -2589.771757 0.0482 FIRE: 20 22:11:42 -2589.772070 0.0444 FIRE: 21 22:11:42 -2589.772403 0.0401 FIRE: 22 22:11:42 -2589.772738 0.0352 FIRE: 23 22:11:42 -2589.773091 0.0294 FIRE: 24 22:11:42 -2589.773438 0.0225 FIRE: 25 22:11:42 -2589.773753 0.0148 FIRE: 26 22:11:42 -2589.774013 0.0115 FIRE: 27 22:11:43 -2589.774219 0.0144 FIRE: 28 22:11:43 -2589.774400 0.0169 FIRE: 29 22:11:43 -2589.774608 0.0178 FIRE: 30 22:11:43 -2589.774889 0.0169 FIRE: 31 22:11:43 -2589.775249 0.0166 FIRE: 32 22:11:43 -2589.775627 0.0126 FIRE: 33 22:11:43 -2589.775900 0.0053 FIRE: 34 22:11:43 -2589.775973 0.0073 FIRE: 35 22:11:43 -2589.775984 0.0069 FIRE: 36 22:11:43 -2589.776005 0.0063 FIRE: 37 22:11:43 -2589.776033 0.0054 FIRE: 38 22:11:43 -2589.776065 0.0043 FIRE: 39 22:11:43 -2589.776096 0.0032 FIRE: 40 22:11:44 -2589.776124 0.0021 FIRE: 41 22:11:44 -2589.776148 0.0023 FIRE: 42 22:11:44 -2589.776170 0.0026 FIRE: 43 22:11:44 -2589.776191 0.0031 FIRE: 44 22:11:44 -2589.776214 0.0032 FIRE: 45 22:11:44 -2589.776243 0.0033 FIRE: 46 22:11:44 -2589.776277 0.0029 FIRE: 47 22:11:44 -2589.776309 0.0019 FIRE: 48 22:11:44 -2589.776332 0.0021 FIRE: 49 22:11:44 -2589.776343 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838318 Iterations: 231 Function evaluations: 470 Current VFE: 2.83831805035 Energy of Supercell: -2595.6189638 Unrelaxed Cell Volume: 14597.8899164 Current Relaxed Cell Volume: 14595.7267189 Current Relaxation Volume: 2.16319755066 Current Cell: [[2.44385408e+01 0.00000000e+00 0.00000000e+00] [6.79752418e-06 2.44385383e+01 0.00000000e+00] [1.97888928e-05 1.40804865e-05 2.44385382e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:13:07 -2589.776457 0.0042 FIRE: 1 22:13:07 -2589.776463 0.0037 FIRE: 2 22:13:07 -2589.776472 0.0027 FIRE: 3 22:13:07 -2589.776479 0.0015 FIRE: 4 22:13:07 -2589.776484 0.0015 FIRE: 5 22:13:07 -2589.776487 0.0019 FIRE: 6 22:13:08 -2589.776491 0.0019 FIRE: 7 22:13:08 -2589.776495 0.0015 FIRE: 8 22:13:08 -2589.776500 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838275 Iterations: 137 Function evaluations: 327 Current VFE: 2.83827512784 Energy of Supercell: -2595.6189638 Unrelaxed Cell Volume: 14597.8899164 Current Relaxed Cell Volume: 14595.696371 Current Relaxation Volume: 2.19354548159 Current Cell: [[2.44385216e+01 0.00000000e+00 0.00000000e+00] [7.02978787e-06 2.44385223e+01 0.00000000e+00] [1.90179973e-05 1.42592934e-05 2.44385226e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:02 -2589.776500 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838275 Iterations: 209 Function evaluations: 416 Step Time Energy fmax FIRE: 0 22:15:12 -2589.776500 0.0010 FIRE: 1 22:15:12 -2589.776501 0.0008 FIRE: 2 22:15:12 -2589.776502 0.0005 FIRE: 3 22:15:12 -2589.776503 0.0003 FIRE: 4 22:15:13 -2589.776504 0.0004 FIRE: 5 22:15:13 -2589.776504 0.0005 FIRE: 6 22:15:13 -2589.776505 0.0006 FIRE: 7 22:15:13 -2589.776506 0.0006 FIRE: 8 22:15:13 -2589.776508 0.0005 FIRE: 9 22:15:13 -2589.776509 0.0002 FIRE: 10 22:15:13 -2589.776510 0.0004 FIRE: 11 22:15:13 -2589.776511 0.0004 FIRE: 12 22:15:13 -2589.776512 0.0002 FIRE: 13 22:15:13 -2589.776512 0.0002 FIRE: 14 22:15:13 -2589.776512 0.0002 FIRE: 15 22:15:13 -2589.776512 0.0001 FIRE: 16 22:15:14 -2589.776512 0.0001 FIRE: 17 22:15:14 -2589.776512 0.0000 FIRE: 18 22:15:14 -2589.776512 0.0001 FIRE: 19 22:15:14 -2589.776512 0.0001 Optimization terminated successfully. Current function value: 2.838263 Iterations: 241 Function evaluations: 512 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.83826301054 Vacancy Formation Energy (unrelaxed): 3.00418861552 Unrelaxed Cell Volume: 14597.8899164 Relaxed Cell Volume: 14595.696371 Relaxation Volume: 2.19354548159 Relaxed Cell Vector: [24.43852328645292, 9.75123922048438e-06, 24.438520463872138, 8.541269222986471e-07, 5.802755009445706e-06, 24.43851953667741] Unrelaxed Cell Vector: [24.43974637986, 0.0, 24.43974637986, 0.0, 0.0, 24.43974637986] Relaxed Cell: [[2.44385233e+01 0.00000000e+00 0.00000000e+00] [9.75123922e-06 2.44385205e+01 0.00000000e+00] [8.54126922e-07 5.80275501e-06 2.44385195e+01]] Unrelaxed Cell: [[24.43974638 0. 0. ] [ 0. 24.43974638 0. ] [ 0. 0. 24.43974638]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.0041886155132715, 3.0041886155122484, 3.0041886155172506] Formation Energy By Size: [2.839029851443115, 2.838412098521758, 2.838263010544324] Relaxation Volume By Size: [2.1858451027728734, 2.1854372634225, 2.193545481592082] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.00418862 3.00418862] Fitting Results: (array([3.00418862e+00, 1.34173401e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.83902985 2.8384121 ] Fitting Results: (array([2.83776396, 0.08101678]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.1858451 2.18543726] Fitting Results: (array([2.18500937, 0.05348713]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, -1.48401688e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.8384121 2.83826301] Fitting Results: (array([2.83805822, 0.04423489]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.18543726 2.19354548] Fitting Results: (array([ 2.20468314, -2.40573506]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, -2.77251728e-10]), array([9.08659293e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([2.83789338, 0.07166322]), array([4.6928863e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.1858451 2.18543726 2.19354548] Fitting Results: (array([ 2.19366211, -0.571888 ]), array([2.09781735e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, -8.50373493e-09, 2.85594597e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([ 2.83829596, -0.11529032, 0.64903702]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.1858451 2.18543726 2.19354548] Fitting Results: (array([ 2.22057851, -13.07152827, 43.39435986]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, -4.61923404e-09, 5.52056122e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([ 2.83822672, -0.02701187, 1.25459257]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.1858451 2.18543726 2.19354548] Fitting Results: (array([ 2.21594929, -7.16926576, 83.8815661 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, -3.34324320e-09, 1.47198914e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([2.83818212e+00, 1.98606301e-03, 3.34521539e+00]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.1858451 2.18543726 2.19354548] Fitting Results: (array([ 2.21296684, -5.23047533, 223.65978647]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([3.004188615511173, 3.004188615524122]) list([3.0041886155168687]) list([3.004188615534585]) list([3.0041886155315383]) list([3.0041886155295736])] Formation Energy Fits By Size: [list([2.837763964309184, 2.8380582193665314]) list([2.8378933809246236]) list([2.8382959618631936]) list([2.8382267238627787]) list([2.83818211623278])] Relaxation Volume Fits By Size: [list([2.1850093663991568, 2.204683143912937]) list([2.193662110456274]) list([2.220578513824732]) list([2.215949288322364]) list([2.2129668397082116])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.004188615524122 "source-unit" "eV" "source-std-uncert-value" 1.2117292044426873e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.004188615516194 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.8380582193665314 "source-unit" "eV" "source-std-uncert-value" 0.0002380510942752929 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.004188615516194 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.204683143912937 "source-unit" "angstrom^3" "source-std-uncert-value" 0.016012787920052667 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } ]