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Remove unused parameters, change command name, and update documentation and examples..

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This commit is contained in:
exapde
2024-06-24 22:32:35 -04:00
parent 353121c942
commit e195f1759f
24 changed files with 858 additions and 446 deletions
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12
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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model_coefficients: 32 0 0
-4.45745
29.40032
29.40034
-13.69439
-0.32907
-0.14786
-1.35220
-1.35221
-0.59315
-26.30410
-33.37232
162.42475
-26.30409
-33.37233
162.42473
144.67248
-149.50021
1.78604
1.78603
2.49026
-11.04768
-11.14333

726
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
1 64 1191.016129 -753.1698421 -754.220443 0.01641563886 7.402950217 8.398670477 0.1439759059
2 64 1191.016129 -752.7395784 -753.865255 0.0175886968 8.280515475 9.134430545 0.1607787445
3 64 1191.016129 -753.08785 -754.0221 0.01459765621 7.697535272 9.017261102 0.1420603193
4 64 1191.016129 -753.3517401 -754.279613 0.0144980134 7.132364745 8.381725092 0.1340575828
5 64 1191.016129 -752.7757043 -753.777209 0.01564851163 8.360253591 9.478314477 0.1513006244
6 64 1191.016129 -753.0381763 -754.048643 0.01578854277 7.591838765 8.465317938 0.1285134069
7 64 1191.016129 -753.3574797 -754.317603 0.01500192653 7.08201028 8.127690491 0.1223953178
8 64 1191.016129 -753.1004299 -753.969161 0.01357392286 7.903578164 9.425464952 0.1365521291
9 64 1191.016129 -753.1947122 -754.141988 0.01480118454 7.51662269 8.821346913 0.1457127117
1 64 1191.016129 -753.1698421 -754.220443 0.01641563835 7.40295037 8.398670477 0.1439758999
2 64 1191.016129 -752.7395784 -753.865255 0.01758869658 8.280515739 9.134430545 0.1607787343
3 64 1191.016129 -753.08785 -754.0221 0.01459765574 7.697535492 9.017261102 0.1420603113
4 64 1191.016129 -753.3517402 -754.279613 0.01449801277 7.132364917 8.381725092 0.1340575727
5 64 1191.016129 -752.7757043 -753.777209 0.01564851147 8.360253864 9.478314477 0.1513006151
6 64 1191.016129 -753.0381763 -754.048643 0.01578854208 7.591838888 8.465317938 0.1285134018
7 64 1191.016129 -753.3574797 -754.317603 0.01500192578 7.082010429 8.127690491 0.1223953112
8 64 1191.016129 -753.1004299 -753.969161 0.01357392266 7.903578432 9.425464952 0.1365521197
9 64 1191.016129 -753.1947122 -754.141988 0.01480118465 7.516622986 8.821346913 0.1457127007
# Displaced_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
10 54 988.0479474 -631.5404328 -631.019667 0.009643811173 15.64136863 16.625876 0.2725503795
11 54 988.0479474 -632.1993856 -631.719595 0.008885010996 14.51345044 15.58666626 0.2369927034
12 54 988.0479474 -631.7954038 -631.386255 0.007576830124 15.20757604 15.92378883 0.2310810815
13 54 988.0479474 -633.0131535 -632.575826 0.008098656542 13.46782396 14.55977162 0.2185066369
14 54 988.0479474 -630.6309513 -630.450212 0.003347023934 17.00218417 16.96340726 0.2580441716
15 54 988.0479474 -631.9637643 -631.669379 0.005451579603 15.32548018 16.05757315 0.2336752723
16 54 988.0479474 -632.6507521 -632.431277 0.004064354186 14.35795156 14.69810718 0.2158813047
17 54 988.0479474 -631.5521868 -630.960068 0.01096516281 14.75319252 15.99073148 0.2285673123
18 54 988.0479474 -624.854495 -623.378198 0.02733883315 23.58927715 24.67640432 0.3545479071
10 54 988.0479474 -631.5404329 -631.019667 0.009643812587 15.64136862 16.625876 0.2725503749
11 54 988.0479474 -632.1993857 -631.719595 0.008885012437 14.51345042 15.58666626 0.2369926956
12 54 988.0479474 -631.7954039 -631.386255 0.007576831115 15.20757603 15.92378883 0.2310810758
13 54 988.0479474 -633.0131535 -632.575826 0.00809865759 13.46782392 14.55977162 0.2185066317
14 54 988.0479474 -630.6309514 -630.450212 0.003347025529 17.00218411 16.96340726 0.2580441627
15 54 988.0479474 -631.9637644 -631.669379 0.00545158078 15.32548025 16.05757315 0.2336752679
16 54 988.0479474 -632.6507522 -632.431277 0.004064355464 14.35795151 14.69810718 0.2158812969
17 54 988.0479474 -631.5521869 -630.960068 0.0109651643 14.75319251 15.99073148 0.2285673047
18 54 988.0479474 -624.854495 -623.378198 0.02733883252 23.58927768 24.67640432 0.3545478911
# Displaced_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
19 48 889.0559462 -555.8989975 -555.899463 9.697613917e-06 6.387988926 6.084617063 0.0780590438
20 48 889.0559462 -555.8789297 -555.922478 0.000907256473 6.632232643 6.297071211 0.1040918577
21 48 889.0559462 -555.7628778 -555.800269 0.0007789837796 6.450578251 6.021098636 0.09471101722
22 48 889.0559462 -556.2253041 -556.196151 0.0006073562769 5.301350143 5.127955094 0.09123175475
23 48 889.0559462 -555.5406596 -555.488929 0.001077721139 7.195160678 7.050223459 0.08747135506
24 48 889.0559462 -556.0330633 -556.027926 0.0001070271085 6.00910365 5.611881174 0.08935441544
25 48 889.0559462 -555.9945281 -555.968399 0.0005443554061 6.212902154 5.979217189 0.08124426951
26 48 889.0559462 -555.9554151 -556.047132 0.001910769142 6.012019197 5.544452585 0.09545132441
27 48 889.0559462 -555.7366233 -555.747848 0.0002338484028 6.764939193 6.47892568 0.1011665161
19 48 889.0559462 -555.8989975 -555.899463 9.69792269e-06 6.387988875 6.084617063 0.07805905013
20 48 889.0559462 -555.8789297 -555.922478 0.000907256654 6.632232564 6.297071211 0.1040918647
21 48 889.0559462 -555.7628778 -555.800269 0.0007789836645 6.45057814 6.021098636 0.09471102034
22 48 889.0559462 -556.2253041 -556.196151 0.0006073561042 5.301350042 5.127955094 0.09123176401
23 48 889.0559462 -555.5406596 -555.488929 0.001077721414 7.195160551 7.050223459 0.08747135986
24 48 889.0559462 -556.0330633 -556.027926 0.0001070272218 6.009103539 5.611881174 0.08935441647
25 48 889.0559462 -555.9945281 -555.968399 0.0005443553218 6.212902066 5.979217189 0.081244274
26 48 889.0559462 -555.9554151 -556.047132 0.001910769529 6.012019145 5.544452585 0.09545132709
27 48 889.0559462 -555.7366233 -555.747848 0.0002338482448 6.764939057 6.47892568 0.1011665243
# Elastic_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
28 2 36.40799882 -23.68590704 -23.689367 0.00172998215 0.0005857469368 0.0006222748589 9.806537259e-06
29 2 36.47727251 -23.68481169 -23.689888 0.00253815748 0.0005821264538 0.0006166052222 8.79731916e-06
30 2 36.47184897 -23.68494784 -23.689996 0.002524079261 0.0008240616648 0.0008810425642 2.03742847e-05
31 2 36.62078348 -23.68225087 -23.690957 0.004353066251 9.422546454e-07 0 3.770200691e-07
32 2 36.71197042 -23.67989944 -23.690521 0.005310779897 0.0005669504778 0.0005982273815 8.158760457e-06
33 2 36.77593928 -23.67819051 -23.69038 0.006094744726 0.0005635032271 0.0005925723585 7.849373754e-06
34 2 36.36547558 -23.68676383 -23.689202 0.001219083907 0.0005885128317 0.0006279363025 1.053580552e-05
35 2 36.55974375 -23.68319963 -23.690482 0.003641183767 0.0008154648836 0.0008640138888 1.662920457e-05
36 2 36.46414346 -23.68507116 -23.689902 0.002415420446 0.0005812774046 0.0006152154094 9.669301885e-06
37 2 36.63368821 -23.6817672 -23.690563 0.004397900764 0.0005717456258 0.0006038725031 8.311567333e-06
38 2 36.45345189 -23.68547117 -23.690207 0.002367914685 0.001009744332 0.00107369735 2.610693761e-05
39 2 36.38484847 -23.68616091 -23.689285 0.001562044857 0.0008322058885 0.000890013483 1.991679731e-05
40 2 36.43347895 -23.68567207 -23.689768 0.00204796728 0.001012061034 0.001080249045 2.782864047e-05
41 2 36.50220719 -23.68411383 -23.68968 0.00278308616 0.0008199315614 0.0008680034562 1.637343483e-05
42 2 36.50719109 -23.68445604 -23.690074 0.002808981706 0.001296718436 0.001373818765 2.641479743e-05
43 2 36.28428565 -23.68777598 -23.688108 0.0001660088807 0.0005942219444 0.0006336134468 1.099939523e-05
44 2 36.3642236 -23.68663754 -23.689241 0.001301728023 0.0008329159622 0.0008880101351 1.87459351e-05
45 2 36.40397469 -23.68626116 -23.68952 0.001629420369 0.0008297070698 0.0008860011287 1.917842761e-05
46 2 36.15958616 -23.68901859 -23.686278 0.00137029292 0.0006010646615 0.0006406777661 1.138305668e-05
47 2 36.85012426 -23.6762264 -23.690097 0.006935298578 0.0007925625473 0.0008410160522 1.64399889e-05
48 2 36.76983294 -23.67871264 -23.690811 0.006049182364 0.0007984019485 0.0008500070588 1.765059232e-05
49 2 36.6630398 -23.68078335 -23.690266 0.004741323677 0.0009871892372 0.001044322747 2.331514603e-05
50 2 36.55357619 -23.68366573 -23.690597 0.003465633835 0.0009975988325 0.001050833003 2.173211018e-05
51 2 36.65271066 -23.68154759 -23.690673 0.00456270493 0.0005710871671 0.0006038907186 8.900573795e-06
52 2 36.56222224 -23.68337216 -23.690551 0.00358941935 0.0008144210937 0.0008590064028 1.523928998e-05
53 2 36.56679849 -23.68340668 -23.690693 0.003643158713 0.000813797429 0.0008590110593 1.595698281e-05
54 2 36.59811665 -23.6823077 -23.69021 0.003951152242 0.0008145831596 0.0008730051546 2.003359235e-05
55 2 36.34900278 -23.68697807 -23.688943 0.0009824647708 0.0008322110625 0.0008800306813 1.744870524e-05
56 2 36.74034826 -23.67898787 -23.690136 0.005574066952 0.0005652133001 0.000593996633 7.925878102e-06
57 2 36.23610366 -23.68828866 -23.687444 0.0004223290506 0.0008436278773 0.000903059245 2.177751294e-05
58 2 36.42259639 -23.68591698 -23.689801 0.001942008622 0.0008265155769 0.0008740011442 1.602155172e-05
59 2 36.58194 -23.68291534 -23.690408 0.003746329495 7.853116351e-07 0 2.932806602e-07
60 2 36.59950783 -23.68250113 -23.690362 0.003930433875 0.0005739954419 0.0006067503605 1.009250374e-05
61 2 37.02589653 -23.67131383 -23.688881 0.008783582645 0.0007776878272 0.0008250054545 1.619372939e-05
62 2 36.71189602 -23.67982686 -23.690515 0.005344069627 0.001390387168 0.001475779794 3.436613116e-05
63 2 36.78962367 -23.67814275 -23.690551 0.006204124217 0.0005637977549 0.0005996599036 1.001095758e-05
64 2 36.42642467 -23.68541088 -23.689487 0.002038057993 0.0005844344045 0.0006194384554 9.105178537e-06
65 2 36.4423543 -23.68559418 -23.68986 0.002132908676 0.000826668219 0.0008860124153 2.074533258e-05
66 2 36.39164409 -23.68624726 -23.689288 0.001520372299 0.001312283721 0.001396479144 2.724122645e-05
67 2 36.83059874 -23.67704953 -23.690457 0.006703737144 0.0005605067943 0.0005939831647 8.903854927e-06
68 2 36.8936692 -23.67527599 -23.689792 0.007258003031 0.0007876582358 0.0008340587509 1.727027859e-05
69 2 36.88495742 -23.67562381 -23.690006 0.007191094674 0.0005570824135 0.0005897694465 9.526351529e-06
70 2 36.7928657 -23.67798232 -23.690571 0.006294341914 0.0005623157724 0.0005939781141 8.388723761e-06
71 2 36.50844234 -23.6845524 -23.690213 0.002830300583 0.001007417857 0.001084315452 3.139012416e-05
72 2 36.74419477 -23.67922697 -23.690617 0.005695016183 0.0005656413793 0.0006024682564 9.800558521e-06
73 2 36.49448266 -23.68420852 -23.689761 0.002776240031 0.0008225588855 0.0008790688255 2.057348452e-05
74 2 36.83933705 -23.67673911 -23.69027 0.006765443122 6.519844753e-07 0 1.932645328e-07
75 2 36.5709148 -23.68309624 -23.690599 0.003751378456 0.0005763054745 0.0006137752031 9.64053194e-06
76 2 36.67683082 -23.68088394 -23.69061 0.004863030895 8.763722154e-07 0 3.577227735e-07
77 2 36.66115635 -23.68104805 -23.690603 0.004777473243 0.0008071491026 0.0008590331775 1.853779451e-05
78 2 36.25583797 -23.68810086 -23.687908 9.643140297e-05 0.0008433322083 0.0009010105438 2.010525639e-05
79 2 36.69315685 -23.68027964 -23.690688 0.005204179188 0.0008040458508 0.0008470064935 1.442630309e-05
80 2 36.46769977 -23.68522986 -23.689988 0.002379072105 0.000582797643 0.0006194465272 9.763877991e-06
81 2 36.44434113 -23.68541392 -23.689613 0.002099538974 0.0008243238024 0.0008740732235 1.862099134e-05
82 2 36.57453003 -23.68327227 -23.690678 0.003702863932 0.0005762034705 0.0006123757017 9.833686395e-06
83 2 36.54218785 -23.68361157 -23.69017 0.003279215982 0.0008176791024 0.0008750051428 1.921467334e-05
84 2 36.26350252 -23.68802292 -23.687892 6.545959421e-05 0.001032253375 0.001112070142 3.258468693e-05
85 2 36.49725495 -23.68460293 -23.690132 0.002764534796 0.0008196684205 0.000868018433 1.737365961e-05
86 2 36.66468316 -23.68110857 -23.690843 0.004867214562 0.0005702307401 0.0006081134763 9.414220354e-06
87 2 36.69098146 -23.68038294 -23.690598 0.005107529765 0.001139059341 0.001217674833 2.065664244e-05
88 2 36.7498524 -23.67919254 -23.690656 0.005731732304 0.0005658199142 0.0006024765556 1.01282457e-05
89 2 36.72620595 -23.67950047 -23.690254 0.005376762673 0.000982228163 0.001043496047 2.500732503e-05
90 2 36.7046344 -23.68037755 -23.690694 0.005158225462 0.0005678245814 0.0006010740387 9.481624858e-06
91 2 36.53215524 -23.68371939 -23.690097 0.003188802837 0.0008183268207 0.0008730234819 1.936710725e-05
92 2 36.28988463 -23.68778953 -23.688402 0.0003062337034 0.0005932101291 0.000632180354 1.068318332e-05
93 2 36.330155 -23.68704981 -23.688669 0.0008095960722 0.001023514966 0.001092474256 2.815195471e-05
94 2 36.65451876 -23.68118381 -23.690538 0.00467709413 0.0008073441424 0.0008610145179 1.797964329e-05
95 2 36.46623662 -23.68497164 -23.689722 0.002375181304 0.0005838510952 0.0006251287867 1.162407204e-05
96 2 36.73431174 -23.67954699 -23.690581 0.005517005697 6.747207817e-07 0 2.132659505e-07
97 2 36.34544239 -23.68680631 -23.688755 0.0009743458736 0.0005885973273 0.0006251143895 1.022234547e-05
98 2 36.9736935 -23.67299367 -23.689312 0.008159163152 0.0007819742462 0.0008290597083 1.760694069e-05
99 2 36.24487417 -23.68822174 -23.687388 0.0004168683363 0.001036416473 0.001120237475 3.421810799e-05
100 2 36.57555586 -23.68319244 -23.690664 0.003735779425 0.0005756998981 0.0006109402589 8.460885338e-06
101 2 36.94151938 -23.67402837 -23.68941 0.007690816419 0.0005547944902 0.0005883553348 9.667605439e-06
102 2 36.45547212 -23.68530561 -23.690035 0.002364693363 0.0008249402476 0.0008810062429 1.906781732e-05
103 2 36.88496132 -23.67563423 -23.690015 0.007190382809 0.0007901725196 0.0008450195264 1.940915728e-05
104 2 36.76103389 -23.67899294 -23.690752 0.005879530275 0.0005653529749 0.0005996415596 9.06138085e-06
105 2 36.45404349 -23.68506744 -23.689825 0.002378780018 0.000825185441 0.0008800215906 1.852267125e-05
106 2 36.74654739 -23.67929574 -23.690562 0.005633127695 0.0008017631076 0.0008560011682 1.842443213e-05
107 2 36.74084732 -23.67927675 -23.690622 0.005672626855 0.0007986783073 0.0008390017878 1.383930463e-05
108 2 36.33025646 -23.68714468 -23.688764 0.0008096599911 0.0008354959986 0.0008910185183 1.950545086e-05
109 2 36.44122368 -23.68556667 -23.690011 0.00222216729 0.0005839138323 0.0006194287691 9.095263314e-06
110 2 36.25348342 -23.68799518 -23.687696 0.0001495913818 0.001029561916 0.001087589996 2.368346966e-05
111 2 36.69693588 -23.68052902 -23.691019 0.005244991181 0.0008045111687 0.0008540035129 1.660792232e-05
112 2 36.3425194 -23.68713615 -23.689025 0.0009444245728 6.048393361e-07 0 2.3918647e-07
113 2 36.51656499 -23.68385666 -23.689952 0.003047670036 6.637963373e-07 0 2.603475876e-07
114 2 36.71447816 -23.68006157 -23.69061 0.005274216636 0.0008035446127 0.0008580011655 1.851139758e-05
115 2 36.62519495 -23.68220128 -23.690595 0.004196860813 0.0008113491549 0.0008680069124 1.944419944e-05
116 2 36.80154127 -23.67766382 -23.690231 0.006283591172 0.0005612910418 0.0005925892338 9.23512219e-06
117 2 36.77742539 -23.67845523 -23.690469 0.006006885092 0.0007980880242 0.0008500294113 1.880028262e-05
118 2 36.50183296 -23.68462479 -23.690482 0.002928604643 0.0008206653143 0.0008740102974 1.862862485e-05
119 2 36.93568763 -23.67391526 -23.689613 0.007848868449 0.0007836859569 0.0008320192305 1.723468517e-05
120 2 36.23289183 -23.68838681 -23.687426 0.0004804044944 0.001032041794 0.00109577735 2.600453986e-05
121 2 36.44295904 -23.68519521 -23.689562 0.002183395559 0.0005844757151 0.0006265237426 1.128889677e-05
122 2 36.59751671 -23.68271637 -23.6904 0.003841815909 3.610825148e-07 0 1.466586793e-07
123 2 36.76766724 -23.67885647 -23.690561 0.005852265419 0.0005645533899 0.0005982273815 8.625051768e-06
124 2 37.00025894 -23.67207453 -23.689107 0.0085162343 0.0007781106619 0.0008180073349 1.390580378e-05
125 2 36.58722353 -23.68265657 -23.690145 0.003744216713 0.000815913767 0.0008740766557 2.136045634e-05
126 2 36.79405605 -23.67803714 -23.690482 0.006222430739 0.000563070202 0.0005939983165 8.853542565e-06
127 2 36.45320348 -23.68530353 -23.689864 0.002280236753 0.0008267100983 0.0008860124153 2.061923928e-05
28 2 36.40799882 -23.68590704 -23.689367 0.001729981765 0.0005857469375 0.0006222748589 9.806537327e-06
29 2 36.47727251 -23.68481169 -23.689888 0.00253815708 0.0005821264542 0.0006166052222 8.797319207e-06
30 2 36.47184897 -23.68494784 -23.689996 0.002524078869 0.0008240616654 0.0008810425642 2.037428468e-05
31 2 36.62078348 -23.68225087 -23.690957 0.004353065844 9.422546395e-07 0 3.770200667e-07
32 2 36.71197042 -23.67989944 -23.690521 0.005310779451 0.000566950477 0.0005982273815 8.158760804e-06
33 2 36.77593928 -23.67819051 -23.69038 0.00609474427 0.0005635032259 0.0005925723585 7.849374173e-06
34 2 36.36547558 -23.68676383 -23.689202 0.001219083545 0.0005885128327 0.0006279363025 1.053580541e-05
35 2 36.55974375 -23.68319963 -23.690482 0.003641183354 0.000815464884 0.0008640138888 1.662920456e-05
36 2 36.46414346 -23.68507116 -23.689902 0.002415420054 0.0005812774047 0.0006152154094 9.669302107e-06
37 2 36.63368821 -23.6817672 -23.690563 0.004397900334 0.0005717456253 0.0006038725031 8.311567538e-06
38 2 36.45345189 -23.68547117 -23.690207 0.002367914312 0.001009744333 0.00107369735 2.610693709e-05
39 2 36.38484847 -23.68616091 -23.689285 0.001562044483 0.0008322058899 0.000890013483 1.991679691e-05
40 2 36.43347895 -23.68567207 -23.689768 0.002047966899 0.001012061035 0.001080249045 2.782864008e-05
41 2 36.50220719 -23.68411383 -23.68968 0.002783085738 0.0008199315614 0.0008680034562 1.637343483e-05
42 2 36.50719109 -23.68445604 -23.690074 0.002808981302 0.001296718439 0.001373818765 2.64147971e-05
43 2 36.28428565 -23.68777598 -23.688108 0.0001660085343 0.000594221946 0.0006336134468 1.099939509e-05
44 2 36.3642236 -23.68663754 -23.689241 0.001301727662 0.0008329159633 0.0008880101351 1.874593476e-05
45 2 36.40397469 -23.68626116 -23.68952 0.001629419996 0.0008297070704 0.0008860011287 1.917842744e-05
46 2 36.15958616 -23.68901859 -23.686278 0.001370293226 0.0006010646632 0.0006406777661 1.138305654e-05
47 2 36.85012426 -23.6762264 -23.690097 0.006935298115 0.0007925625457 0.0008410160522 1.643998947e-05
48 2 36.76983294 -23.67871264 -23.690811 0.006049181932 0.0007984019479 0.0008500070588 1.765059262e-05
49 2 36.6630398 -23.68078335 -23.690266 0.004741323226 0.0009871892379 0.001044322747 2.331514572e-05
50 2 36.55357619 -23.68366573 -23.690597 0.003465633435 0.0009975988347 0.001050833003 2.173210926e-05
51 2 36.65271066 -23.68154759 -23.690673 0.004562704504 0.0005710871669 0.0006038907186 8.900574077e-06
52 2 36.56222224 -23.68337216 -23.690551 0.003589418943 0.0008144210952 0.0008590064028 1.523928952e-05
53 2 36.56679849 -23.68340668 -23.690693 0.003643158311 0.0008137974304 0.0008590110593 1.595698248e-05
54 2 36.59811665 -23.6823077 -23.69021 0.003951151804 0.0008145831598 0.0008730051546 2.003359235e-05
55 2 36.34900278 -23.68697807 -23.688943 0.0009824644101 0.0008322110648 0.0008800306813 1.744870469e-05
56 2 36.74034826 -23.67898787 -23.690136 0.005574066484 0.0005652132989 0.000593996633 7.92587851e-06
57 2 36.23610366 -23.68828866 -23.687444 0.0004223293819 0.0008436278789 0.000903059245 2.177751265e-05
58 2 36.42259639 -23.68591698 -23.689801 0.001942008249 0.0008265155784 0.0008740011442 1.602155127e-05
59 2 36.58194 -23.68291534 -23.690408 0.003746329075 7.853116414e-07 0 2.932806621e-07
60 2 36.59950783 -23.68250113 -23.690362 0.003930433448 0.0005739954417 0.0006067503605 1.009250412e-05
61 2 37.02589653 -23.67131384 -23.688881 0.008783582181 0.0007776878254 0.0008250054545 1.619373008e-05
62 2 36.71189602 -23.67982686 -23.690515 0.005344069182 0.001390387166 0.001475779794 3.436613175e-05
63 2 36.78962367 -23.67814275 -23.690551 0.006204123773 0.0005637977551 0.0005996599036 1.001095778e-05
64 2 36.42642467 -23.68541088 -23.689487 0.002038057601 0.0005844344049 0.0006194384554 9.105178613e-06
65 2 36.4423543 -23.68559418 -23.68986 0.002132908295 0.0008266682194 0.0008860124153 2.074533254e-05
66 2 36.39164409 -23.68624726 -23.689288 0.001520371922 0.001312283722 0.001396479144 2.724122629e-05
67 2 36.83059874 -23.67704953 -23.690457 0.006703736699 0.0005605067938 0.0005939831647 8.903855256e-06
68 2 36.8936692 -23.67527599 -23.689792 0.007258002565 0.000787658236 0.0008340587509 1.727027889e-05
69 2 36.88495742 -23.67562381 -23.690006 0.007191094218 0.0005570824127 0.0005897694465 9.526352044e-06
70 2 36.7928657 -23.67798232 -23.690571 0.00629434147 0.0005623157716 0.0005939781141 8.388724073e-06
71 2 36.50844234 -23.6845524 -23.690213 0.002830300186 0.001007417856 0.001084315452 3.13901245e-05
72 2 36.74419477 -23.67922697 -23.690617 0.005695015742 0.0005656413796 0.0006024682564 9.800558604e-06
73 2 36.49448266 -23.68420852 -23.689761 0.002776239615 0.0008225588858 0.0008790688255 2.057348461e-05
74 2 36.83933705 -23.67673911 -23.69027 0.006765442668 6.51984476e-07 0 1.932645324e-07
75 2 36.5709148 -23.68309624 -23.690599 0.003751378046 0.0005763054751 0.0006137752031 9.640531893e-06
76 2 36.67683082 -23.68088394 -23.69061 0.004863030461 8.763722169e-07 0 3.577227741e-07
77 2 36.66115635 -23.68104805 -23.690603 0.004777472809 0.0008071491031 0.0008590331775 1.853779451e-05
78 2 36.25583797 -23.68810086 -23.687908 9.643173451e-05 0.0008433322094 0.0009010105438 2.010525612e-05
79 2 36.69315685 -23.68027964 -23.690688 0.005204178753 0.0008040458508 0.0008470064935 1.442630316e-05
80 2 36.46769977 -23.68522986 -23.689988 0.002379071717 0.0005827976437 0.0006194465272 9.763878015e-06
81 2 36.44434113 -23.68541392 -23.689613 0.00209953858 0.0008243238033 0.0008740732235 1.862099135e-05
82 2 36.57453003 -23.68327227 -23.690678 0.003702863528 0.0005762034709 0.0006123757017 9.833686501e-06
83 2 36.54218785 -23.68361157 -23.69017 0.003279215566 0.0008176791029 0.0008750051428 1.921467316e-05
84 2 36.26350252 -23.68802292 -23.687892 6.545993121e-05 0.001032253376 0.001112070142 3.258468659e-05
85 2 36.49725495 -23.68460293 -23.690132 0.002764534398 0.0008196684225 0.000868018433 1.73736591e-05
86 2 36.66468316 -23.68110857 -23.690843 0.004867214139 0.0005702307406 0.0006081134763 9.414220345e-06
87 2 36.69098146 -23.68038294 -23.690598 0.005107529327 0.001139059342 0.001217674833 2.06566425e-05
88 2 36.7498524 -23.67919254 -23.690656 0.005731731866 0.0005658199144 0.0006024765556 1.012824587e-05
89 2 36.72620595 -23.67950048 -23.690254 0.005376762214 0.0009822281627 0.001043496047 2.500732518e-05
90 2 36.7046344 -23.68037755 -23.690694 0.00515822503 0.0005678245812 0.0006010740387 9.481625137e-06
91 2 36.53215524 -23.6837194 -23.690097 0.00318880242 0.0008183268201 0.0008730234819 1.936710758e-05
92 2 36.28988463 -23.68778953 -23.688402 0.000306233365 0.0005932101303 0.000632180354 1.068318322e-05
93 2 36.330155 -23.68704981 -23.688669 0.0008095957127 0.001023514967 0.001092474256 2.815195409e-05
94 2 36.65451876 -23.68118381 -23.690538 0.004677093696 0.0008073441427 0.0008610145179 1.797964322e-05
95 2 36.46623662 -23.68497164 -23.689722 0.002375180903 0.0005838510966 0.0006251287867 1.162407198e-05
96 2 36.73431174 -23.67954699 -23.690581 0.005517005254 6.747207861e-07 0 2.132659501e-07
97 2 36.34544239 -23.68680631 -23.688755 0.0009743455055 0.0005885973278 0.0006251143895 1.022234556e-05
98 2 36.9736935 -23.67299367 -23.689312 0.008159162687 0.0007819742447 0.0008290597083 1.76069415e-05
99 2 36.24487417 -23.68822174 -23.687388 0.0004168686754 0.001036416473 0.001120237475 3.421810783e-05
100 2 36.57555586 -23.68319244 -23.690664 0.003735779019 0.0005756998982 0.0006109402589 8.460885317e-06
101 2 36.94151938 -23.67402837 -23.68941 0.00769081595 0.0005547944898 0.0005883553348 9.667605875e-06
102 2 36.45547212 -23.68530561 -23.690035 0.002364692981 0.0008249402484 0.0008810062429 1.906781709e-05
103 2 36.88496132 -23.67563424 -23.690015 0.007190382353 0.000790172518 0.0008450195264 1.940915801e-05
104 2 36.76103389 -23.67899294 -23.690752 0.005879529841 0.0005653529749 0.0005996415596 9.061380987e-06
105 2 36.45404349 -23.68506744 -23.689825 0.002378779626 0.0008251854421 0.0008800215906 1.852267093e-05
106 2 36.74654739 -23.67929575 -23.690562 0.005633127253 0.000801763107 0.0008560011682 1.842443236e-05
107 2 36.74084732 -23.67927675 -23.690622 0.005672626415 0.0007986783077 0.0008390017878 1.383930455e-05
108 2 36.33025646 -23.68714468 -23.688764 0.0008096596348 0.0008354959994 0.0008910185183 1.950545073e-05
109 2 36.44122368 -23.68556667 -23.690011 0.002222166915 0.0005839138329 0.0006194287691 9.095263256e-06
110 2 36.25348342 -23.68799518 -23.687696 0.0001495917205 0.001029561919 0.001087589996 2.368346819e-05
111 2 36.69693588 -23.68052902 -23.691019 0.005244990763 0.0008045111684 0.0008540035129 1.660792245e-05
112 2 36.3425194 -23.68713615 -23.689025 0.0009444242204 6.048393422e-07 0 2.391864739e-07
113 2 36.51656499 -23.68385666 -23.689952 0.003047669619 6.637963301e-07 0 2.603475835e-07
114 2 36.71447816 -23.68006157 -23.69061 0.005274216197 0.0008035446124 0.0008580011655 1.851139775e-05
115 2 36.62519495 -23.68220128 -23.690595 0.004196860391 0.0008113491541 0.0008680069124 1.944419979e-05
116 2 36.80154127 -23.67766382 -23.690231 0.006283590712 0.0005612910408 0.0005925892338 9.235122707e-06
117 2 36.77742539 -23.67845523 -23.690469 0.006006884644 0.0007980880228 0.0008500294113 1.88002833e-05
118 2 36.50183296 -23.68462479 -23.690482 0.002928604258 0.0008206653147 0.0008740102974 1.862862483e-05
119 2 36.93568763 -23.67391526 -23.689613 0.007848867984 0.0007836859568 0.0008320192305 1.723468539e-05
120 2 36.23289183 -23.68838681 -23.687426 0.0004804048231 0.001032041797 0.00109577735 2.600453853e-05
121 2 36.44295904 -23.68519521 -23.689562 0.002183395162 0.0005844757167 0.0006265237426 1.128889659e-05
122 2 36.59751671 -23.68271637 -23.6904 0.003841815485 3.610825174e-07 0 1.4665868e-07
123 2 36.76766724 -23.67885647 -23.690561 0.005852264977 0.0005645533896 0.0005982273815 8.625051998e-06
124 2 37.00025894 -23.67207453 -23.689107 0.008516233835 0.0007781106616 0.0008180073349 1.390580399e-05
125 2 36.58722353 -23.68265657 -23.690145 0.00374421628 0.0008159137665 0.0008740766557 2.136045675e-05
126 2 36.79405605 -23.67803714 -23.690482 0.006222430293 0.0005630702013 0.0005939983165 8.85354297e-06
127 2 36.45320348 -23.68530353 -23.689864 0.002280236365 0.0008267100988 0.0008860124153 2.061923922e-05
# Elastic_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
128 4 74.14589882 -46.45131085 -46.437936 0.003343712064 0.0008256457199 0.001265949446 0.0001479290109
129 4 74.26852111 -46.45483689 -46.438504 0.004083223321 0.0008748834584 0.001492549497 0.00016699606
130 4 74.05957274 -46.44875622 -46.436378 0.00309455541 0.0005424812049 0.000810592376 0.000101580849
131 4 74.30647158 -46.45520792 -46.441551 0.003414228955 0.001024641091 0.001283675193 8.610019891e-05
132 4 73.40902276 -46.4265266 -46.416957 0.002392400689 0.0008639838485 0.001186145859 9.385947194e-05
133 4 74.1804881 -46.45258342 -46.440495 0.003022105394 0.0008837693943 0.001212440514 7.547051692e-05
134 4 74.17596744 -46.45191353 -46.437972 0.003485383709 0.001290912736 0.002358226452 0.0002715207183
135 4 74.73528136 -46.46363987 -46.44586 0.004444968013 0.001259032114 0.002033949852 0.0002223899696
136 4 74.0787509 -46.44925413 -46.435744 0.003377531744 0.0009337469879 0.001690849491 0.0002527014982
137 4 74.24609528 -46.45412062 -46.438209 0.003977905975 0.0008183472842 0.001160049999 8.303210772e-05
138 4 73.73005434 -46.43863378 -46.42629 0.003085943763 0.0005398665621 0.0005297018029 9.43376107e-06
139 4 74.33993289 -46.45634184 -46.443301 0.003260210396 0.001019667937 0.001818421568 0.0002031713802
140 4 74.20715045 -46.45310823 -46.439002 0.003526558315 0.001120917957 0.001416973535 8.385488569e-05
141 4 73.89686848 -46.44426829 -46.432438 0.002957573131 0.001055104762 0.001010469198 5.761635625e-05
142 4 73.27773838 -46.42097353 -46.412654 0.002079881801 0.001288759221 0.001801959766 0.0001651013788
143 4 74.40027968 -46.45756841 -46.443231 0.003584352368 0.0008139751101 0.001691590967 0.0002012572463
144 4 73.86123747 -46.44349423 -46.431513 0.002995307252 0.001345866464 0.001680544852 8.973223822e-05
145 4 73.96908649 -46.4465827 -46.435608 0.002743675188 0.0008335711718 0.0009593039143 3.003883792e-05
146 4 74.18717232 -46.45311791 -46.437689 0.003857228555 0.0008866863321 0.001217708504 0.0001038986017
147 4 73.76897316 -46.43964365 -46.428447 0.002799162257 0.0009977338733 0.002060081552 0.0002905770408
148 4 73.9161373 -46.44497446 -46.432255 0.003179865915 0.0006398887731 0.0006274201144 6.119156508e-05
149 4 74.36502962 -46.45637695 -46.442315 0.003515487012 0.001024758301 0.002424436842 0.0003681838005
150 4 74.11860796 -46.45104156 -46.436613 0.003607140247 0.000542307836 0.0005321240457 4.066199531e-05
151 4 73.86741001 -46.44297516 -46.430825 0.003037539169 0.0009095491758 0.001399987143 0.0001307851069
152 4 73.94132612 -46.44533403 -46.43312 0.003053508236 0.0005400988731 0.0007272771136 5.413030856e-05
153 4 73.9811119 -46.4471904 -46.434347 0.003210848973 0.000834112345 0.001284451634 0.0001304096064
154 4 73.82698041 -46.441812 -46.430573 0.002809749911 0.0008428066761 0.001315746176 0.0001159814784
155 4 74.70690467 -46.4633092 -46.445665 0.004411050685 0.001032736606 0.00180789159 0.0002150497821
156 4 74.08446722 -46.44922009 -46.435898 0.003330523233 0.0008301152485 0.001869300939 0.0002469789816
157 4 74.25274774 -46.45452028 -46.442107 0.003103319562 0.0006221717143 0.0006020930161 2.151287814e-05
158 4 74.05043726 -46.44881316 -46.434432 0.003595289873 0.000935394397 0.001092982159 7.589095174e-05
159 4 74.16653794 -46.45216047 -46.436308 0.003963116556 0.001165997584 0.001839150891 0.0002017849391
160 4 73.62293094 -46.43471139 -46.423938 0.00269334756 0.0009282950983 0.001463463016 0.000180643305
161 4 73.74948122 -46.43915588 -46.428115 0.00276021901 0.0006455156692 0.0008584497656 7.55521751e-05
162 4 73.70731572 -46.4377108 -46.4269 0.00270269938 0.001146432653 0.001845719914 0.0002177014499
163 4 73.59054722 -46.43424498 -46.421142 0.003275744005 0.001070285109 0.001309150106 6.310128542e-05
164 4 73.85798892 -46.44313986 -46.432233 0.002726715584 0.0007704427761 0.0007253109678 2.47763448e-05
165 4 73.86179419 -46.44300648 -46.429408 0.003399621185 0.0008334574138 0.001068327665 6.682328259e-05
166 4 74.58468636 -46.46113881 -46.445145 0.003998453263 0.0009654561972 0.001776038288 0.0002133574022
167 4 74.02247797 -46.44776714 -46.435868 0.002974783975 0.001172308374 0.002376074704 0.0003537233153
168 4 74.20501804 -46.45335725 -46.439663 0.003423563321 0.0005357336262 0.001119403413 0.0001057860993
169 4 73.72492498 -46.43827692 -46.428287 0.002497480771 0.001199172385 0.001277000392 3.442241856e-05
170 4 73.62492908 -46.43462391 -46.424584 0.002509977081 0.0006543042661 0.0008032957114 4.113075704e-05
171 4 73.28647 -46.42133993 -46.413045 0.002073733489 0.001025290729 0.001248322074 5.004200944e-05
172 4 74.01119894 -46.44792434 -46.436994 0.002732585037 0.0009408904164 0.001331939188 0.0001513955488
173 4 74.45838911 -46.45890245 -46.443604 0.003824612748 0.0008652238227 0.001177046303 0.0001036876526
174 4 74.29439096 -46.45481655 -46.439718 0.003774638482 7.937740399e-07 0 2.16900802e-07
175 4 74.12581885 -46.45104079 -46.435527 0.003878446585 0.001033999496 0.0009338393866 5.850822543e-05
176 4 73.97170625 -46.44716581 -46.434787 0.003094702303 0.00105143136 0.00117329195 5.017476805e-05
177 4 74.0799757 -46.44974299 -46.434929 0.003703496372 0.001176626744 0.001349491756 5.454634809e-05
178 4 73.74433679 -46.43886251 -46.426499 0.003090876469 0.001072266937 0.001248937949 5.553435395e-05
179 4 74.14770713 -46.45110145 -46.437025 0.003519112167 0.0007601930077 0.000938418883 6.871857612e-05
180 4 73.80957625 -46.44091488 -46.428937 0.002994471113 0.001060607494 0.001286352984 7.276223993e-05
181 4 74.32407369 -46.45577946 -46.442516 0.003315865034 0.0006130126817 0.00094855469 0.0001237589649
182 4 73.84764949 -46.44267435 -46.428736 0.003484587227 0.000911405196 0.001424321593 0.0001319990894
183 4 73.97111028 -46.44621408 -46.433359 0.003213770377 0.00105498357 0.001276381604 6.679362612e-05
184 4 74.25298337 -46.45429983 -46.438799 0.003875208164 0.0007658805245 0.0008186940821 3.523360152e-05
185 4 74.36513571 -46.45635746 -46.441993 0.003591114471 0.0008209062573 0.001887735151 0.0002392272527
186 4 74.14572274 -46.45131062 -46.439033 0.003069404535 0.0007583547558 0.000821568013 4.304381652e-05
187 4 74.11964094 -46.45043541 -46.436967 0.003367102439 0.0009904275431 0.001482323514 0.0001528507361
188 4 73.76706483 -46.43970043 -46.427245 0.003113857402 0.001008693124 0.001293885621 8.257977307e-05
189 4 74.21830016 -46.45309069 -46.438046 0.003761173369 0.001163548634 0.001627288542 0.0001286952372
190 4 73.51075683 -46.43047579 -46.420083 0.002598196459 0.001334826238 0.002395244873 0.0003392003522
191 4 74.62704502 -46.46197961 -46.445247 0.004183151952 0.0008490346507 0.001219330964 8.984636471e-05
192 4 74.54172989 -46.46048301 -46.446044 0.003609752103 0.0008018137324 0.001305329077 0.0001126246145
193 4 74.05152275 -46.4491333 -46.434472 0.003665325337 0.0008288482379 0.0008323340675 5.797426489e-05
194 4 74.415732 -46.45806325 -46.44458 0.003370811458 0.0006130005473 0.0009744208536 6.665442457e-05
195 4 74.3298536 -46.45570744 -46.441776 0.003482860813 0.001025864999 0.001339231869 0.0001026437708
196 4 74.14951222 -46.4511049 -46.436389 0.003678974033 0.001177516538 0.001786741168 0.0001566147241
197 4 74.58621137 -46.46129862 -46.446416 0.003720654265 0.0006013411559 0.0006588778339 4.718502347e-05
198 4 74.93791818 -46.4668018 -46.449806 0.00424894961 0.001116402695 0.002135055034 0.0002754986993
199 4 73.6789527 -46.43686768 -46.427189 0.002419668886 0.0009202462999 0.001050788276 3.832146962e-05
200 4 73.72666848 -46.43838466 -46.427857 0.002631914643 0.0009165990157 0.001487666629 0.0001502215332
201 4 74.38554824 -46.45730744 -46.44004 0.004316859326 0.0006147078153 0.000757202747 3.9155243e-05
202 4 74.09024992 -46.45025082 -46.437214 0.003259205151 0.0008231129726 0.001505586265 0.0001621804725
203 4 73.60013606 -46.43396701 -46.422628 0.002834751687 0.0008553071824 0.001601713458 0.0002337321148
204 4 74.47827164 -46.45874769 -46.443535 0.003803173496 0.001150644797 0.001590304373 0.0001312331731
205 4 74.22558703 -46.45321801 -46.439922 0.00332400241 0.001030412841 0.001530493385 0.0001208769704
206 4 74.15291432 -46.45141844 -46.437675 0.003435860488 0.001323882079 0.002440246094 0.0003515236126
207 4 74.50981896 -46.45987915 -46.445558 0.003580288446 0.0008016584542 0.00113392416 9.087919987e-05
208 4 74.19814905 -46.45309789 -46.439106 0.003497972745 0.001159709423 0.001830731002 0.0002004464566
209 4 74.51720313 -46.45968457 -46.443073 0.004152893273 0.0005327789702 0.0005766870902 1.911194502e-05
210 4 74.29924604 -46.45529068 -46.4397 0.003897669276 0.0008203203263 0.001204174406 8.707932795e-05
211 4 74.09425795 -46.45003681 -46.436374 0.003415702448 0.0008937040833 0.001461656594 0.0001906816264
212 4 73.73717548 -46.43887502 -46.426557 0.003079504434 0.0008473433128 0.001359624213 0.0001078467221
213 4 73.99983876 -46.44675076 -46.434009 0.003185439127 0.0009993980133 0.001391131194 0.000126864755
214 4 74.07916779 -46.4492147 -46.436262 0.003238174472 0.0012911874 0.002503347159 0.0002946038612
215 4 73.94744484 -46.44611875 -46.434505 0.00290343674 0.0009930847568 0.001041637173 1.445603912e-05
216 4 74.2021224 -46.45267242 -46.438768 0.003476106066 0.0009790326203 0.001098285027 5.900682531e-05
217 4 74.20389194 -46.45287405 -46.440254 0.003155011558 0.000544022295 0.0006069892915 4.917760279e-05
218 4 73.66782167 -46.43682196 -46.42286 0.003490490768 0.0005521691626 0.0007365242698 6.657586229e-05
219 4 73.46349993 -46.42843317 -46.418078 0.002588793565 0.001215695581 0.002028412187 0.0002117690018
220 4 74.30307454 -46.4550988 -46.440513 0.003646449145 0.0008205758242 0.001158189967 0.0001100363351
221 4 73.21819832 -46.41838059 -46.409824 0.002139146493 0.000869266422 0.001759573812 0.0002125030798
222 4 74.35772636 -46.45658501 -46.440329 0.004064003571 0.0006179175895 0.0009534044263 8.737056687e-05
223 4 74.17615527 -46.45177345 -46.43773 0.003510863227 0.0007631782432 0.000926180328 6.446678544e-05
224 4 73.43860935 -46.42775851 -46.416525 0.002808376504 0.0006623120602 0.0007573664899 4.251238593e-05
225 4 74.31356506 -46.45553467 -46.440293 0.003810417423 0.0008201865047 0.0007725386722 1.244768931e-05
226 4 74.25452523 -46.45450407 -46.43839 0.004028516496 0.0006244313724 0.0005612022808 1.898089464e-05
227 4 74.27331932 -46.45546024 -46.438916 0.004136061164 0.0008098610529 0.001650878554 0.0001889274542
128 4 74.14589882 -46.45131085 -46.437936 0.003343711499 0.0008256456522 0.001265949446 0.0001479290162
129 4 74.26852111 -46.45483689 -46.438504 0.00408322283 0.0008748833702 0.001492549497 0.0001669960806
130 4 74.05957274 -46.44875622 -46.436378 0.00309455485 0.0005424811735 0.000810592376 0.0001015808542
131 4 74.30647158 -46.45520791 -46.441551 0.003414228451 0.001024641 0.001283675193 8.610021967e-05
132 4 73.40902276 -46.4265266 -46.416957 0.002392400067 0.0008639837782 0.001186145859 9.385948781e-05
133 4 74.1804881 -46.45258342 -46.440495 0.003022104862 0.0008837693055 0.001212440514 7.54705377e-05
134 4 74.17596744 -46.45191353 -46.437972 0.00348538317 0.001290912634 0.002358226452 0.0002715207448
135 4 74.73528136 -46.46363987 -46.44586 0.004444967559 0.001259032014 0.002033949852 0.0002223899959
136 4 74.0787509 -46.44925412 -46.435744 0.003377531217 0.0009337469328 0.001690849491 0.0002527015084
137 4 74.24609528 -46.45412062 -46.438209 0.003977905441 0.0008183472184 0.001160049999 8.303212282e-05
138 4 73.73005434 -46.43863377 -46.42629 0.003085943173 0.0005398665308 0.0005297018029 9.433755819e-06
139 4 74.33993289 -46.45634184 -46.443301 0.003260209859 0.001019667847 0.001818421568 0.0002031714008
140 4 74.20715045 -46.45310823 -46.439002 0.003526557791 0.001120917878 0.001416973535 8.385490094e-05
141 4 73.89686848 -46.44426829 -46.432438 0.002957572572 0.001055104669 0.001010469198 5.761635655e-05
142 4 73.27773838 -46.42097352 -46.412654 0.002079881174 0.001288759108 0.001801959766 0.0001651013922
143 4 74.40027968 -46.45756841 -46.443231 0.003584351835 0.0008139750432 0.001691590967 0.0002012572515
144 4 73.86123747 -46.44349423 -46.431513 0.002995306686 0.00134586635 0.001680544852 8.973225319e-05
145 4 73.96908649 -46.4465827 -46.435608 0.002743674619 0.0008335711035 0.0009593039143 3.003885348e-05
146 4 74.18717232 -46.45311791 -46.437689 0.003857228017 0.0008866862425 0.001217708504 0.0001038986229
147 4 73.76897316 -46.43964365 -46.428447 0.002799161691 0.0009977338004 0.002060081552 0.0002905770514
148 4 73.9161373 -46.44497446 -46.432255 0.003179865353 0.0006398887096 0.0006274201144 6.119155431e-05
149 4 74.36502962 -46.45637695 -46.442315 0.003515486518 0.001024758209 0.002424436842 0.0003681838217
150 4 74.11860796 -46.45104156 -46.436613 0.003607139707 0.000542307804 0.0005321240457 4.066198978e-05
151 4 73.86741001 -46.44297515 -46.430825 0.003037538607 0.0009095490857 0.001399987143 0.000130785128
152 4 73.94132612 -46.44533403 -46.43312 0.003053507676 0.0005400988424 0.0007272771136 5.413031343e-05
153 4 73.9811119 -46.44719039 -46.434347 0.003210848405 0.0008341122771 0.001284451634 0.0001304096221
154 4 73.82698041 -46.441812 -46.430573 0.002809749316 0.0008428066075 0.001315746176 0.0001159814943
155 4 74.70690467 -46.4633092 -46.445665 0.004411050207 0.001032736499 0.00180789159 0.0002150498129
156 4 74.08446722 -46.44922009 -46.435898 0.003330522688 0.0008301151804 0.001869300939 0.0002469789922
157 4 74.25274774 -46.45452028 -46.442107 0.003103319043 0.0006221716513 0.0006020930161 2.151286804e-05
158 4 74.05043726 -46.44881316 -46.434432 0.003595289303 0.0009353943426 0.001092982159 7.589096221e-05
159 4 74.16653794 -46.45216046 -46.436308 0.003963116012 0.001165997488 0.001839150891 0.0002017849653
160 4 73.62293094 -46.43471139 -46.423938 0.002693346975 0.0009282950076 0.001463463016 0.0001806433153
161 4 73.74948122 -46.43915587 -46.428115 0.002760218433 0.000645515606 0.0008584497656 7.555218569e-05
162 4 73.70731572 -46.4377108 -46.4269 0.002702698795 0.001146432571 0.001845719914 0.0002177014657
163 4 73.59054722 -46.43424497 -46.421142 0.003275743402 0.001070285015 0.001309150106 6.310130391e-05
164 4 73.85798892 -46.44313986 -46.432233 0.002726715023 0.000770442732 0.0007253109678 2.477634456e-05
165 4 73.86179419 -46.44300648 -46.429408 0.003399620631 0.000833457346 0.001068327665 6.682329804e-05
166 4 74.58468636 -46.46113881 -46.445145 0.003998452755 0.0009654561253 0.001776038288 0.0002133574173
167 4 74.02247797 -46.44776713 -46.435868 0.002974783408 0.001172308278 0.002376074704 0.0003537233362
168 4 74.20501804 -46.45335725 -46.439663 0.003423562793 0.0005357335948 0.001119403413 0.0001057861048
169 4 73.72492498 -46.43827692 -46.428287 0.00249748019 0.001199172287 0.001277000392 3.442241395e-05
170 4 73.62492908 -46.43462391 -46.424584 0.002509976491 0.0006543042024 0.0008032957114 4.113076772e-05
171 4 73.28647 -46.42133993 -46.413045 0.002073732867 0.001025290654 0.001248322074 5.004201967e-05
172 4 74.01119894 -46.44792434 -46.436994 0.002732584481 0.0009408903639 0.001331939188 0.0001513955587
173 4 74.45838911 -46.45890245 -46.443604 0.003824612242 0.0008652237342 0.001177046303 0.0001036876632
174 4 74.29439096 -46.45481655 -46.439718 0.003774637959 7.937739607e-07 0 2.16900779e-07
175 4 74.12581885 -46.45104078 -46.435527 0.003878446058 0.001033999404 0.0009338393866 5.850821011e-05
176 4 73.97170625 -46.44716581 -46.434787 0.003094701764 0.001051431266 0.00117329195 5.01747675e-05
177 4 74.0799757 -46.44974298 -46.434929 0.003703495842 0.001176626647 0.001349491756 5.454636617e-05
178 4 73.74433679 -46.4388625 -46.426499 0.003090875895 0.001072266841 0.001248937949 5.553437534e-05
179 4 74.14770713 -46.45110145 -46.437025 0.003519111637 0.0007601929639 0.000938418883 6.871857646e-05
180 4 73.80957625 -46.44091488 -46.428937 0.002994470545 0.001060607401 0.001286352984 7.2762261e-05
181 4 74.32407369 -46.45577946 -46.442516 0.003315864517 0.0006130126198 0.00094855469 0.0001237589752
182 4 73.84764949 -46.44267435 -46.428736 0.003484586658 0.0009114051058 0.001424321593 0.0001319991106
183 4 73.97111028 -46.44621408 -46.433359 0.003213769843 0.001054983475 0.001276381604 6.67936474e-05
184 4 74.25298337 -46.45429983 -46.438799 0.003875207653 0.0007658804804 0.0008186940821 3.523360132e-05
185 4 74.36513571 -46.45635746 -46.441993 0.003591113969 0.0008209061886 0.001887735151 0.0002392272687
186 4 74.14572274 -46.45131062 -46.439033 0.003069403991 0.0007583547125 0.000821568013 4.304382184e-05
187 4 74.11964094 -46.45043541 -46.436967 0.003367101873 0.0009904274689 0.001482323514 0.0001528507492
188 4 73.76706483 -46.43970043 -46.427245 0.003113856835 0.001008693047 0.001293885621 8.257978381e-05
189 4 74.21830016 -46.45309069 -46.438046 0.003761172827 0.00116354854 0.001627288542 0.0001286952583
190 4 73.51075683 -46.43047578 -46.420083 0.00259819585 0.001334826131 0.002395244873 0.0003392003683
191 4 74.62704502 -46.46197961 -46.445247 0.004183151461 0.0008490345633 0.001219330964 8.984638543e-05
192 4 74.54172989 -46.46048301 -46.446044 0.003609751612 0.0008018136666 0.001305329077 0.0001126246298
193 4 74.05152275 -46.4491333 -46.434472 0.003665324806 0.0008288481706 0.0008323340675 5.797426995e-05
194 4 74.415732 -46.45806324 -46.44458 0.003370810956 0.0006130004847 0.0009744208536 6.665443495e-05
195 4 74.3298536 -46.45570744 -46.441776 0.003482860273 0.001025864906 0.001339231869 0.0001026437813
196 4 74.14951222 -46.45110489 -46.436389 0.003678973505 0.00117751644 0.001786741168 0.0001566147507
197 4 74.58621137 -46.46129862 -46.446416 0.003720653765 0.0006013410942 0.0006588778339 4.718503395e-05
198 4 74.93791818 -46.4668018 -46.449806 0.00424894914 0.001116402603 0.002135055034 0.0002754987197
199 4 73.6789527 -46.43686767 -46.427189 0.002419668309 0.0009202462101 0.001050788276 3.832148023e-05
200 4 73.72666848 -46.43838466 -46.427857 0.002631914057 0.000916598926 0.001487666629 0.0001502215435
201 4 74.38554824 -46.45730744 -46.44004 0.004316858848 0.0006147077527 0.000757202747 3.915525299e-05
202 4 74.09024992 -46.45025082 -46.437214 0.003259204623 0.000823112906 0.001505586265 0.0001621804833
203 4 73.60013606 -46.433967 -46.422628 0.002834751082 0.0008553071125 0.001601713458 0.000233732131
204 4 74.47827164 -46.45874769 -46.443535 0.00380317303 0.001150644704 0.001590304373 0.0001312331936
205 4 74.22558703 -46.45321801 -46.439922 0.003324001852 0.001030412749 0.001530493385 0.0001208769886
206 4 74.15291432 -46.45141844 -46.437675 0.003435859942 0.001323881965 0.002440246094 0.000351523644
207 4 74.50981896 -46.45987915 -46.445558 0.003580287949 0.0008016583891 0.00113392416 9.087921501e-05
208 4 74.19814905 -46.45309789 -46.439106 0.003497972207 0.001159709328 0.001830731002 0.0002004464824
209 4 74.51720313 -46.45968457 -46.443073 0.004152892794 0.0005327789399 0.0005766870902 1.911195046e-05
210 4 74.29924604 -46.45529068 -46.4397 0.003897668752 0.0008203202583 0.001204174406 8.707934353e-05
211 4 74.09425795 -46.45003681 -46.436374 0.003415701915 0.0008937039936 0.001461656594 0.0001906816478
212 4 73.73717548 -46.43887502 -46.426557 0.003079503833 0.0008473432438 0.001359624213 0.0001078467328
213 4 73.99983876 -46.44675075 -46.434009 0.00318543858 0.0009993979373 0.001391131194 0.000126864771
214 4 74.07916779 -46.4492147 -46.436262 0.003238173905 0.0012911873 0.002503347159 0.0002946038716
215 4 73.94744484 -46.44611874 -46.434505 0.0029034362 0.0009930846846 0.001041637173 1.44560542e-05
216 4 74.2021224 -46.45267242 -46.438768 0.003476105557 0.0009790325482 0.001098285027 5.900684038e-05
217 4 74.20389194 -46.45287404 -46.440254 0.003155011025 0.0005440222637 0.0006069892915 4.917760806e-05
218 4 73.66782167 -46.43682196 -46.42286 0.003490490208 0.0005521691303 0.0007365242698 6.657586723e-05
219 4 73.46349993 -46.42843317 -46.418078 0.002588792975 0.001215695483 0.002028412187 0.0002117690174
220 4 74.30307454 -46.45509879 -46.440513 0.003646448628 0.0008205757569 0.001158189967 0.000110036346
221 4 73.21819832 -46.41838058 -46.409824 0.002139145869 0.000869266353 0.001759573812 0.0002125030952
222 4 74.35772636 -46.45658501 -46.440329 0.004064003047 0.0006179175264 0.0009534044263 8.737057714e-05
223 4 74.17615527 -46.45177345 -46.43773 0.003510862689 0.0007631781991 0.000926180328 6.446679043e-05
224 4 73.43860935 -46.4277585 -46.416525 0.002808375906 0.0006623119965 0.0007573664899 4.251239635e-05
225 4 74.31356506 -46.45553467 -46.440293 0.003810416894 0.0008201864367 0.0007725386722 1.244767351e-05
226 4 74.25452523 -46.45450406 -46.43839 0.004028515986 0.000624431309 0.0005612022808 1.898088401e-05
227 4 74.27331932 -46.45546024 -46.438916 0.004136060657 0.0008098609869 0.001650878554 0.0001889274693
# GSF_110.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
228 24 828.0362386 -278.841059 -279.068761 0.009487584525 2.72614833 1.756353161 0.06344242408
229 24 828.0362386 -280.0438878 -279.784296 0.01081632666 1.025836721 0.9057668891 0.03431923951
230 24 828.0362386 -280.1389453 -279.901657 0.009887012289 0.3820871277 0.001565946359 0.02063932785
231 24 828.0362386 -279.7578636 -279.584238 0.007234401488 1.64648385 1.035572248 0.0631725447
232 24 828.0362386 -280.0438906 -279.784283 0.01081698239 1.025825727 0.9056396189 0.03433378444
233 24 828.0362386 -279.2779929 -279.302158 0.001006878324 2.597392679 1.771965137 0.07498220005
234 24 828.0362386 -279.7119341 -279.55564 0.006512253793 2.085996291 1.405626506 0.06414554104
235 24 828.0362386 -279.1342145 -279.246939 0.0046968562 1.71457265 0.4813964151 0.09091187564
236 24 828.0362386 -279.2779974 -279.302157 0.001006648695 2.597391427 1.771953347 0.07498197786
237 24 828.0362386 -279.1342234 -279.246935 0.004696314982 1.714140478 0.4809484798 0.09087970171
238 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173916 0.01060549839 0.02057247804
239 24 828.0362386 -279.7581378 -279.584237 0.007245867803 1.645952076 1.035836121 0.06318595996
240 24 828.0362386 -278.9562357 -279.124427 0.007007970806 2.699607312 1.809545887 0.07438805388
241 24 828.0362386 -279.4052861 -279.379366 0.001080005822 1.874556379 0.8982692706 0.08646597374
242 24 828.0362386 -279.4051598 -279.37937 0.001074576375 1.874858015 0.898081355 0.08649972049
243 24 828.0362386 -278.9562335 -279.124427 0.007008064278 2.69960878 1.809523374 0.07438948099
244 24 828.0362386 -280.1389453 -279.901657 0.009887012288 0.3820871302 0.001570374478 0.02063719036
245 24 828.0362386 -280.0482206 -279.79264 0.01064919009 0.9069086412 0.8392614852 0.03243660465
246 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173892 0.01060243293 0.02057250605
247 24 828.0362386 -279.0366629 -279.206496 0.007076380652 1.638514504 0.005326518563 0.08048169608
248 24 828.0362386 -279.7119391 -279.55564 0.006512462147 2.085987982 1.4056319 0.06414587415
249 24 828.0362386 -280.0482407 -279.79264 0.0106500307 0.9067923341 0.8392625708 0.03242814737
228 24 828.0362386 -278.8410589 -279.068761 0.009487586046 2.726148177 1.756353161 0.06344241374
229 24 828.0362386 -280.0438878 -279.784296 0.01081632552 1.025836691 0.9057668891 0.03431923408
230 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.3820870056 0.001565946359 0.02063932212
231 24 828.0362386 -279.7578636 -279.584238 0.007234400289 1.646483877 1.035572248 0.06317254006
232 24 828.0362386 -280.0438905 -279.784283 0.01081698125 1.025825697 0.9056396189 0.03433377902
233 24 828.0362386 -279.2779929 -279.302158 0.001006879708 2.597392642 1.771965137 0.07498219236
234 24 828.0362386 -279.7119341 -279.55564 0.006512252548 2.085996302 1.405626506 0.06414553539
235 24 828.0362386 -279.1342144 -279.246939 0.004696857796 1.7145726 0.4813964151 0.09091186796
236 24 828.0362386 -279.2779974 -279.302157 0.001006650079 2.59739139 1.771953347 0.07498197018
237 24 828.0362386 -279.1342234 -279.246935 0.004696316576 1.714140427 0.4809484798 0.09087969403
238 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172699 0.01060549839 0.0205724723
239 24 828.0362386 -279.7581378 -279.584237 0.007245866604 1.645952103 1.035836121 0.06318595533
240 24 828.0362386 -278.9562357 -279.124427 0.007007972259 2.699607205 1.809545887 0.07438804482
241 24 828.0362386 -279.4052861 -279.379366 0.00108000439 1.874556392 0.8982692706 0.08646596743
242 24 828.0362386 -279.4051598 -279.37937 0.001074574944 1.874858028 0.898081355 0.08649971418
243 24 828.0362386 -278.9562334 -279.124427 0.007008065732 2.699608673 1.809523374 0.07438947193
244 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.382087008 0.001570374478 0.02063718463
245 24 828.0362386 -280.0482205 -279.79264 0.01064918897 0.9069086057 0.8392614852 0.03243659951
246 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172675 0.01060243293 0.02057250032
247 24 828.0362386 -279.0366628 -279.206496 0.007076382361 1.638514407 0.005326518563 0.08048168704
248 24 828.0362386 -279.7119391 -279.55564 0.006512460902 2.085987992 1.4056319 0.06414586851
249 24 828.0362386 -280.0482407 -279.79264 0.01065002958 0.9067922986 0.8392625708 0.03242814224
# GSF_112.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
250 30 1075.650827 -344.9605862 -345.175835 0.007174959837 2.758670887 1.057395322 0.1516335514
251 30 1075.650827 -346.7372372 -346.361714 0.01251743884 1.674795443 1.220284939 0.09596890025
252 30 1075.650827 -346.1686185 -345.795524 0.0124364846 2.551456269 2.112860875 0.10755288
253 30 1075.650827 -344.7305027 -345.164602 0.01446997792 3.364761799 1.765832199 0.1653996186
254 30 1075.650827 -346.8954513 -346.593523 0.01006427501 1.339499116 0.01148867129 0.08728300098
255 30 1075.650827 -346.7069529 -346.396186 0.01035889573 1.846653973 0.9954683928 0.0997929511
256 30 1075.650827 -344.9126927 -345.319406 0.01355711079 3.783666896 1.772040852 0.183536504
257 30 1075.650827 -345.4584504 -345.594794 0.004544785997 3.694055476 1.516014157 0.1747792949
258 30 1075.650827 -346.1486771 -345.98566 0.005433902737 2.934925448 1.406252265 0.1397537989
259 30 1075.650827 -345.5181007 -345.383994 0.004470222189 2.558293533 0.963574308 0.1353120364
260 30 1075.650827 -346.895074 -346.582564 0.0104170008 1.340303189 0.0126740587 0.08735504366
261 30 1075.650827 -345.1232455 -345.452139 0.01096311785 4.843836486 2.787719406 0.1587318223
262 30 1075.650827 -346.8954616 -346.593523 0.01006462081 1.339471698 0.01148834 0.08728175903
263 30 1075.650827 -345.3878123 -345.281949 0.00352877514 3.043883494 1.873142686 0.1266226476
264 30 1075.650827 -346.0211337 -345.928661 0.003082421722 3.704012513 2.100874472 0.1385926707
265 30 1075.650827 -344.4666474 -345.111657 0.021500321 5.06094108 3.358068319 0.1556709809
266 30 1075.650827 -346.7313839 -346.367123 0.01214203028 1.743704873 1.335797131 0.09640035849
267 30 1075.650827 -346.8950084 -346.582565 0.01041477963 1.340257775 0.01254743735 0.08735401526
268 30 1075.650827 -344.3283906 -344.91356 0.01950564676 4.516603813 3.441834403 0.1385132972
269 30 1075.650827 -346.2085632 -345.836703 0.01239534037 2.265804505 1.608769148 0.1081261351
270 30 1075.650827 -344.700705 -344.984307 0.00945340055 3.625655523 2.542628782 0.1276641401
271 30 1075.650827 -346.7005544 -346.393931 0.01022078085 2.065166533 1.211680725 0.1018842139
250 30 1075.650827 -344.9605863 -345.175835 0.007174958242 2.758670703 1.057395322 0.1516335449
251 30 1075.650827 -346.7372372 -346.361714 0.01251744041 1.674795336 1.220284939 0.09596889278
252 30 1075.650827 -346.1686186 -345.795524 0.0124364868 2.551456187 2.112860875 0.1075528655
253 30 1075.650827 -344.7305027 -345.164602 0.01446997708 3.364761651 1.765832199 0.1653996104
254 30 1075.650827 -346.8954513 -346.593523 0.01006427628 1.339499001 0.01148867129 0.08728299447
255 30 1075.650827 -346.7069529 -346.396186 0.01035889705 1.846653887 0.9954683928 0.09979294451
256 30 1075.650827 -344.9126927 -345.319406 0.01355711006 3.783666815 1.772040852 0.1835364962
257 30 1075.650827 -345.4584504 -345.594794 0.004544785139 3.694055398 1.516014157 0.1747792869
258 30 1075.650827 -346.1486771 -345.98566 0.005433903845 2.934925394 1.406252265 0.1397537934
259 30 1075.650827 -345.5181007 -345.383994 0.00447022439 2.558293398 0.963574308 0.1353120293
260 30 1075.650827 -346.8950741 -346.582564 0.01041700207 1.340303074 0.0126740587 0.08735503715
261 30 1075.650827 -345.1232455 -345.452139 0.01096311715 4.843836394 2.787719406 0.158731815
262 30 1075.650827 -346.8954617 -346.593523 0.01006462208 1.339471584 0.01148834 0.08728175252
263 30 1075.650827 -345.3878123 -345.281949 0.003528777779 3.04388336 1.873142686 0.1266226401
264 30 1075.650827 -346.0211337 -345.928661 0.003082422836 3.704012447 2.100874472 0.1385926656
265 30 1075.650827 -344.4666474 -345.111657 0.0215003205 5.060940978 3.358068319 0.1556709723
266 30 1075.650827 -346.731384 -346.367123 0.01214203185 1.743704774 1.335797131 0.0964003512
267 30 1075.650827 -346.8950084 -346.582565 0.0104147809 1.34025766 0.01254743735 0.08735400875
268 30 1075.650827 -344.3283906 -344.91356 0.01950564575 4.516603649 3.441834403 0.1385132929
269 30 1075.650827 -346.2085633 -345.836703 0.01239534254 2.265804409 1.608769148 0.108126121
270 30 1075.650827 -344.700705 -344.984307 0.009453398382 3.625655349 2.542628782 0.1276641348
271 30 1075.650827 -346.7005545 -346.393931 0.01022078221 2.065166442 1.211680725 0.1018842071
# Liquid.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
272 100 2002.996789 -1105.503318 -1105.601723 0.0009840494819 33.67286931 31.39853886 0.5196524452
273 100 2002.996789 -1100.916702 -1099.673012 0.01243690338 34.89744975 32.03167218 0.5697884714
274 100 2002.996789 -1125.248108 -1121.31506 0.0393304842 23.10428082 20.81076453 0.4236223838
272 100 2002.996789 -1105.503318 -1105.601723 0.0009840495195 33.67286942 31.39853886 0.5196524511
273 100 2002.996789 -1100.916702 -1099.673012 0.01243689799 34.89745034 32.03167218 0.569788481
274 100 2002.996789 -1125.248108 -1121.31506 0.03933048075 23.1042808 20.81076453 0.4236223924
# Surface.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
275 24 828.0362197 -280.1388649 -279.911828 0.009459871579 0.3833166854 0.002753093533 0.02099588504
276 48 1756.536679 -551.9765069 -555.359452 0.07047802342 5.695770456 0.003020630398 0.1710474837
277 40 1394.433693 -457.8965908 -459.216162 0.03298928103 6.476050258 5.0461364 0.1141155334
278 40 1394.433693 -459.4317425 -461.144076 0.04280833672 2.948762274 0.005582740008 0.1122771175
279 24 828.0362197 -279.9357878 -279.635146 0.01252674305 2.282528657 1.288799837 0.04892859515
280 30 1075.65076 -346.8954518 -346.592525 0.01009755978 1.339498644 0.008446203407 0.08713648041
281 30 1075.65076 -345.7511061 -345.744506 0.0002200020602 4.894457811 3.124961367 0.1246204548
275 24 828.0362197 -280.1388649 -279.911828 0.009459870394 0.3833165637 0.002753093533 0.0209958793
276 48 1756.536679 -551.9765065 -555.359452 0.07047803038 5.695770431 0.003020630398 0.1710474815
277 40 1394.433693 -457.8965908 -459.216162 0.03298927919 6.47605009 5.0461364 0.1141155284
278 40 1394.433693 -459.4317427 -461.144076 0.04280833158 2.948762022 0.005582740008 0.1122771088
279 24 828.0362197 -279.9357878 -279.635146 0.01252674323 2.282528363 1.288799837 0.0489285834
280 30 1075.65076 -346.8954518 -346.592525 0.01009756105 1.339498529 0.008446203407 0.08713647389
281 30 1075.65076 -345.7511061 -345.744506 0.0002200037964 4.894457614 3.124961367 0.1246204459
# Volume_A15.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
282 8 300.763 -66.50302875 -66.990732 0.06096290654 2.070805005e-14 0 3.631153386e-15
283 8 97.336 -72.7500097 -72.957807 0.0259746619 1.511672159e-13 0 2.34376219e-14
284 8 140.608 -94.15533159 -94.145745 0.001198324285 4.305382145e-14 0 7.202015931e-15
285 8 148.877 -94.40707976 -94.554682 0.01845027963 6.136765249e-14 0 9.639893091e-15
286 8 103.823 -79.45083183 -79.438363 0.001558603801 1.609809698e-13 0 2.60299852e-14
287 8 287.496 -69.43914663 -69.627817 0.02358379567 1.679738342e-14 0 2.405958061e-15
288 8 226.981 -83.07759075 -82.604907 0.05908546842 1.915338855e-14 0 3.19969428e-15
289 8 64 14.38834338 14.89048 0.06276707694 2.845182834e-13 0 4.143528619e-14
290 8 157.464 -94.12106502 -94.367599 0.03081674698 5.687176521e-14 0 8.093288733e-15
291 8 195.112 -89.39236137 -89.248227 0.01801679589 1.96773723e-14 0 2.981507011e-15
292 8 205.379 -87.50415026 -87.211997 0.03651915708 1.790014153e-14 0 2.869444878e-15
293 8 166.375 -93.42125042 -93.66897 0.03096494702 3.451919285e-14 0 5.078779068e-15
294 8 68.921 -8.019333013 -7.989166 0.00377087664 3.170493305e-13 0 5.512970871e-14
295 8 216 -85.39060669 -84.982834 0.05097158636 1.480632601e-14 0 2.551713885e-15
296 8 175.616 -92.37850184 -92.536373 0.0197338953 4.210923433e-14 0 7.366403503e-15
297 8 74.088 -26.52314908 -26.77612 0.03162136555 2.834024822e-13 0 4.449131336e-14
298 8 250.047 -77.95455872 -77.544107 0.05130646502 1.025536434e-14 0 1.6376226e-15
299 8 238.328 -80.59031989 -80.114217 0.05951286173 2.062607247e-14 0 3.232026083e-15
300 8 79.507 -41.81723351 -42.143041 0.04072593647 1.873388141e-13 0 3.220411762e-14
301 8 185.193 -91.02736747 -91.040671 0.001662941488 2.121249823e-14 0 3.546388897e-15
302 8 110.592 -84.779921 -84.499231 0.0350862494 6.310661738e-14 0 1.028675525e-14
303 8 328.509 -60.69292471 -61.825173 0.1415310366 2.084564541e-14 0 3.412598138e-15
304 8 125 -91.53133046 -91.156873 0.04680718267 4.773938494e-14 0 7.628169861e-15
305 8 85.184 -54.31160005 -54.658744 0.04339299433 2.310159953e-13 0 3.878047002e-14
306 8 274.625 -72.3485476 -72.277255 0.008911575333 4.228157489e-15 0 7.178394468e-16
307 8 262.144 -75.1975391 -74.923334 0.03427563809 6.697991002e-15 0 1.186384096e-15
308 8 91.125 -64.47776052 -64.798066 0.04003818449 1.200414571e-13 0 2.078500884e-14
309 8 132.651 -93.23477035 -93.048342 0.02330354336 5.474054227e-14 0 9.286802922e-15
310 8 314.432 -63.57553771 -64.38702 0.1014352867 4.52512488e-15 0 7.37955468e-16
311 8 117.649 -88.79067691 -88.352871 0.05472573815 7.294269496e-14 0 1.208396102e-14
282 8 300.763 -66.50302875 -66.990732 0.06096290674 1.941277332e-14 0 3.37325783e-15
283 8 97.336 -72.75000964 -72.957807 0.0259746695 1.351006698e-13 0 2.177344384e-14
284 8 140.608 -94.15533163 -94.145745 0.001198328985 4.044529328e-14 0 6.693247629e-15
285 8 148.877 -94.40707977 -94.554682 0.01845027858 6.513916874e-14 0 1.052717644e-14
286 8 103.823 -79.45083178 -79.438363 0.001558598047 1.722214314e-13 0 2.77785865e-14
287 8 287.496 -69.43914664 -69.627817 0.02358379473 1.869801108e-14 0 2.486725909e-15
288 8 226.981 -83.07759076 -82.604907 0.05908546939 1.580586786e-14 0 2.506150792e-15
289 8 64 14.38834339 14.89048 0.06276707625 3.142551462e-13 0 4.611672661e-14
290 8 157.464 -94.121065 -94.367599 0.03081674996 4.627906691e-14 0 7.060581015e-15
291 8 195.112 -89.39236133 -89.248227 0.01801679107 2.992297744e-14 0 4.401789389e-15
292 8 205.379 -87.50415023 -87.211997 0.03651915426 2.29993221e-14 0 3.752044138e-15
293 8 166.375 -93.42125038 -93.66897 0.03096495278 2.907694533e-14 0 4.724788551e-15
294 8 68.921 -8.019333034 -7.989166 0.003770879216 3.356694228e-13 0 6.09434176e-14
295 8 216 -85.39060668 -84.982834 0.0509715856 9.263122354e-15 0 1.424782104e-15
296 8 175.616 -92.37850178 -92.536373 0.01973390211 3.567976799e-14 0 6.038472675e-15
297 8 74.088 -26.52314912 -26.77612 0.03162135966 2.830510779e-13 0 4.116147259e-14
298 8 250.047 -77.95455874 -77.544107 0.05130646772 1.722828231e-14 0 2.531351199e-15
299 8 238.328 -80.59031991 -80.114217 0.05951286389 1.790178605e-14 0 2.961270842e-15
300 8 79.507 -41.81723354 -42.143041 0.04072593188 2.017987815e-13 0 3.254206583e-14
301 8 185.193 -91.02736742 -91.040671 0.001662947812 2.413722535e-14 0 4.098218376e-15
302 8 110.592 -84.77992099 -84.499231 0.035086249 6.257383276e-14 0 9.730565054e-15
303 8 328.509 -60.69292469 -61.825173 0.1415310384 2.336487667e-14 0 4.192320181e-15
304 8 125 -91.53133052 -91.156873 0.04680718995 4.580314378e-14 0 7.417918736e-15
305 8 85.184 -54.31160005 -54.658744 0.04339299436 2.081820808e-13 0 3.494754179e-14
306 8 274.625 -72.34854762 -72.277255 0.008911577286 3.722472678e-15 0 6.21411631e-16
307 8 262.144 -75.19753913 -74.923334 0.03427564069 1.368884593e-14 0 2.258168709e-15
308 8 91.125 -64.47776048 -64.798066 0.04003818964 1.208370656e-13 0 1.995060684e-14
309 8 132.651 -93.2347704 -93.048342 0.02330355033 5.798970328e-14 0 9.670321353e-15
310 8 314.432 -63.5755377 -64.38702 0.1014352879 7.556804155e-15 0 1.29652209e-15
311 8 117.649 -88.79067694 -88.352871 0.05472574302 7.470145864e-14 0 1.29226998e-14
# Volume_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
312 2 74.088 -16.41904747 -16.763625 0.1722887642 6.280369835e-16 0 1.480297366e-16
313 2 13.824 16.22924421 16.314145 0.04245039628 5.418579475e-13 0 1.921425981e-13
314 2 27 -21.21097711 -21.209071 0.0009530541749 1.406385731e-20 0 4.926438324e-21
315 2 21.952 -15.82599793 -15.780524 0.02273696417 1.519568058e-13 0 5.939693182e-14
316 2 24.389 -19.01309058 -19.002205 0.005442788415 1.715070279e-14 0 7.001343949e-15
317 2 29.791 -22.67048777 -22.620568 0.0249598862 1.447213082e-14 0 5.773159728e-15
318 2 15.625 4.09580239 4.096885 0.000541304822 7.09075162e-14 0 2.460069185e-14
319 2 10.648 56.21520102 56.26276 0.0237794897 5.714115892e-13 0 1.989103326e-13
320 2 46.656 -22.54194178 -22.585113 0.02158560863 5.178925639e-15 0 2.072416313e-15
321 2 50.653 -21.73865047 -21.795501 0.02842526716 1.776356839e-15 0 5.921189465e-16
322 2 12.167 33.26085584 33.110078 0.07538892226 1.853008459e-13 0 4.618527782e-14
323 2 54.872 -20.80030781 -20.885998 0.04284509578 4.945168153e-15 0 1.776356839e-15
324 2 39.304 -23.54386901 -23.601336 0.0287334932 4.615110447e-15 0 1.480297366e-15
325 2 42.875 -23.16144783 -23.207313 0.0229325837 1.256073967e-15 0 2.960594732e-16
326 2 59.319 -19.76694673 -19.898089 0.06557113644 3.38994561e-14 0 1.376676551e-14
327 2 32.768 -23.46365392 -23.405474 0.02908995949 1.404684427e-14 0 5.69914486e-15
328 2 17.576 -4.670020201 -4.781324 0.05565189926 7.497614828e-14 0 2.324066865e-14
329 2 64 -18.67254284 -18.864936 0.0961965785 8.881784197e-16 0 2.960594732e-16
330 2 68.921 -17.54726712 -17.813086 0.132909438 1.986027323e-15 0 5.921189465e-16
331 2 19.683 -11.12327166 -11.197201 0.03696466895 2.353149064e-14 0 8.474702421e-15
332 2 35.937 -23.68985458 -23.696705 0.003425209136 1.008776768e-14 0 2.664535259e-15
312 2 74.088 -16.41904746 -16.763625 0.172288768 8.881784197e-16 0 2.960594732e-16
313 2 13.824 16.2292442 16.314145 0.04245040205 6.132313711e-13 0 2.290852693e-13
314 2 27 -21.2109771 -21.209071 0.0009530502432 1.123466673e-14 0 3.552712694e-15
315 2 21.952 -15.82599793 -15.780524 0.02273696393 2.538428743e-13 0 1.020665034e-13
316 2 24.389 -19.01309058 -19.002205 0.005442789013 7.306210466e-15 0 2.50031477e-15
317 2 29.791 -22.67048776 -22.620568 0.02495988117 2.031435111e-14 0 8.215650382e-15
318 2 15.625 4.095802366 4.096885 0.0005413171271 6.359497134e-14 0 2.069640755e-14
319 2 10.648 56.21520101 56.26276 0.0237794968 6.137452342e-13 0 2.262703913e-13
320 2 46.656 -22.54194179 -22.585113 0.02158560454 1.006819876e-14 0 3.996802889e-15
321 2 50.653 -21.73865048 -21.795501 0.0284252602 1.776356839e-15 0 5.921189465e-16
322 2 12.167 33.26085588 33.110078 0.0753889407 1.720476052e-13 0 4.707345624e-14
323 2 54.872 -20.80030783 -20.885998 0.04284508708 1.538370149e-15 0 5.921189465e-16
324 2 39.304 -23.54386901 -23.601336 0.02873349282 4.528839094e-15 0 1.480297366e-15
325 2 42.875 -23.16144784 -23.207313 0.02293258231 2.082963029e-15 0 7.401486831e-16
326 2 59.319 -19.76694674 -19.898089 0.06557112796 4.389974022e-14 0 1.776356839e-14
327 2 32.768 -23.46365391 -23.405474 0.0290899572 1.331156944e-14 0 5.403085387e-15
328 2 17.576 -4.6700202 -4.781324 0.05565189983 4.987657631e-14 0 1.465494393e-14
329 2 64 -18.67254286 -18.864936 0.09619657243 8.881784197e-16 0 2.960594732e-16
330 2 68.921 -17.54726713 -17.813086 0.1329094363 1.371024298e-15 0 4.440892099e-16
331 2 19.683 -11.12327165 -11.197201 0.03696467615 4.343228798e-14 0 1.539509261e-14
332 2 35.937 -23.68985458 -23.696705 0.003425208911 8.588276581e-15 0 2.812564996e-15
# Volume_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
333 4 39.304 -19.04121552 -19.075994 0.008694620252 6.149369336e-14 0 1.428891727e-14
334 4 140.608 -35.2532829 -34.873619 0.09491597585 7.957989219e-17 0 1.134599802e-17
335 4 97.336 -43.9090385 -43.950003 0.01024112443 7.574797037e-15 0 1.788016838e-15
336 4 54.872 -41.05446227 -40.991909 0.01563831745 1.796862215e-14 0 4.435977049e-15
337 4 59.319 -43.40999789 -43.453929 0.01098277722 1.046405685e-13 0 2.961707847e-14
338 4 103.823 -42.63532355 -42.686077 0.01268836179 3.517805391e-15 0 6.656576249e-16
339 4 148.877 -33.58964547 -33.224653 0.09124811866 2.796922432e-17 0 3.296204697e-18
340 4 42.875 -26.84997559 -26.862709 0.003183352242 4.993644842e-14 0 1.246283169e-14
341 4 195.112 -25.57828561 -25.519883 0.01460065321 6.262788848e-18 0 7.380767439e-19
342 4 32.768 3.274215362 3.463071 0.04721390959 9.948372023e-14 0 2.374605142e-14
343 4 157.464 -31.91218765 -31.59595 0.07905941145 3.590442174e-17 0 4.231376681e-18
344 4 64 -45.05473725 -45.100466 0.01143218814 7.562525825e-15 0 1.666864843e-15
345 4 68.921 -46.04331303 -46.052258 0.00223624348 6.855212567e-15 0 1.378349022e-15
346 4 166.375 -30.24680982 -30.001189 0.06140520551 2.79275228e-16 0 5.521613788e-17
347 4 216 -22.95485573 -22.8504 0.0261139317 8.601683942e-17 0 1.387778781e-17
348 4 35.937 -9.215415972 -9.164691 0.01268124304 4.969532234e-14 0 1.263413564e-14
349 4 205.379 -24.20645976 -24.150343 0.01402919094 2.781506571e-18 0 3.27803693e-19
350 4 74.088 -46.44951294 -46.426795 0.005679485175 2.85713622e-15 0 6.197108218e-16
351 4 175.616 -28.6196086 -28.451145 0.04211589966 1.86333623e-14 0 5.371024787e-15
352 4 27 40.45415394 40.341566 0.02814698381 1.551476694e-13 0 3.460228053e-14
353 4 29.791 19.42166569 19.617912 0.04906157638 1.634591539e-13 0 3.962354174e-14
354 4 185.193 -27.05578107 -26.954384 0.02534926785 2.245157412e-16 0 3.780164124e-17
355 4 79.507 -46.36425383 -46.323696 0.01013945845 2.859655697e-15 0 5.273443409e-16
356 4 85.184 -45.86352273 -45.828947 0.008643931747 2.873384493e-14 0 8.068879454e-15
357 4 125 -38.44027502 -38.16029 0.06999625451 1.884407822e-15 0 4.441941036e-16
358 4 46.656 -32.9716863 -32.919741 0.01298632582 9.519985681e-14 0 2.466053981e-14
359 4 110.592 -41.29864314 -41.272675 0.006492034437 5.006706748e-14 0 1.431785829e-14
360 4 117.649 -39.91686354 -39.753322 0.04088538616 6.682640242e-15 0 1.556171529e-15
361 4 50.653 -37.65718146 -37.547435 0.02743661618 1.888595639e-14 0 4.827446313e-15
362 4 132.651 -36.87810682 -36.52595 0.08803920495 3.379801177e-17 0 3.983133886e-18
363 4 91.125 -45.01844386 -45.016087 0.0005892156793 6.396592464e-15 0 1.477601422e-15
333 4 39.304 -19.04121551 -19.075994 0.008694621404 9.324046941e-14 0 2.550216982e-14
334 4 140.608 -35.2532829 -34.873619 0.09491597439 7.957989483e-17 0 1.134599845e-17
335 4 97.336 -43.90903851 -43.950003 0.01024112333 9.677895068e-15 0 2.24135791e-15
336 4 54.872 -41.05446227 -40.991909 0.01563831765 1.98280496e-14 0 4.875440329e-15
337 4 59.319 -43.40999789 -43.453929 0.01098277702 9.570074295e-14 0 2.719164593e-14
338 4 103.823 -42.63532355 -42.686077 0.01268836179 2.539930576e-15 0 4.806204543e-16
339 4 148.877 -33.58964546 -33.224653 0.09124811554 2.796923066e-17 0 3.296205444e-18
340 4 42.875 -26.8499756 -26.862709 0.003183350784 4.824942051e-14 0 1.148213469e-14
341 4 195.112 -25.5782856 -25.519883 0.01460065124 2.683808864e-16 0 5.477307421e-17
342 4 32.768 3.274215348 3.463071 0.04721391298 1.751484723e-13 0 4.608697683e-14
343 4 157.464 -31.91218763 -31.59595 0.07905940659 3.590442267e-17 0 4.231376791e-18
344 4 64 -45.05473725 -45.100466 0.01143218825 7.235555613e-15 0 1.620123306e-15
345 4 68.921 -46.04331302 -46.052258 0.002236244179 5.893206675e-15 0 1.299708229e-15
346 4 166.375 -30.2468098 -30.001189 0.06140519937 2.820758891e-16 0 5.580616674e-17
347 4 216 -22.95485577 -22.8504 0.02611394167 1.164554524e-16 0 2.312964635e-17
348 4 35.937 -9.215415964 -9.164691 0.01268124103 4.893101434e-14 0 1.156092005e-14
349 4 205.379 -24.20645978 -24.150343 0.01402919404 2.781506505e-18 0 3.278036852e-19
350 4 74.088 -46.44951294 -46.426795 0.005679484598 2.411816735e-15 0 4.763070257e-16
351 4 175.616 -28.61960857 -28.451145 0.04211589328 1.078338842e-14 0 3.09506759e-15
352 4 27 40.45415396 40.341566 0.02814698887 1.556900619e-13 0 3.789568123e-14
353 4 29.791 19.42166568 19.617912 0.04906157941 1.398773649e-13 0 3.335786504e-14
354 4 185.193 -27.05578105 -26.954384 0.02534926276 2.758936733e-16 0 5.630535877e-17
355 4 79.507 -46.36425384 -46.323696 0.01013945879 2.152124725e-15 0 4.437884935e-16
356 4 85.184 -45.86352273 -45.828947 0.008643933117 3.448840532e-14 0 9.539924949e-15
357 4 125 -38.44027502 -38.16029 0.06999625463 1.884407826e-15 0 4.44194105e-16
358 4 46.656 -32.97168631 -32.919741 0.01298632653 1.142146022e-13 0 2.894877625e-14
359 4 110.592 -41.29864314 -41.272675 0.006492033936 3.342024128e-14 0 9.358862094e-15
360 4 117.649 -39.91686354 -39.753322 0.04088538603 7.303704341e-15 0 1.704201263e-15
361 4 50.653 -37.65718147 -37.547435 0.02743661628 2.105764443e-14 0 5.292352205e-15
362 4 132.651 -36.87810682 -36.52595 0.08803920465 3.379802923e-17 0 3.983135944e-18
363 4 91.125 -45.01844387 -45.016087 0.0005892174087 1.081458604e-14 0 2.513809578e-15

4
examples/PACKAGES/pod/Ta/in.pod.compute
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@ -37,10 +37,10 @@ compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta
# set up compute snap generating global array
compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta
compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta
#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta
compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta
#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
#dump mydump_ld all custom 1000 dump_ld id c_ld[*]

119
examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 Normal file
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@ -0,0 +1,119 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
fitpod Ta_param.pod Ta_data.pod
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: XYZ
path to test data set: XYZ
path to environment configuration set: XYZ
basename for output files: Ta
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
save pod descriptors: 0
compute pod descriptors: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
Elastic_BCC.xyz | 100 | 200
Elastic_FCC.xyz | 100 | 400
GSF_110.xyz | 22 | 528
GSF_112.xyz | 22 | 660
Liquid.xyz | 3 | 300
Surface.xyz | 7 | 236
Volume_A15.xyz | 30 | 240
Volume_BCC.xyz | 21 | 42
Volume_FCC.xyz | 31 | 124
---------------------------------------------------------------
number of files: 12
number of configurations in all files: 363
number of atoms in all files: 4224
minimum number of atoms: 2
maximum number of atoms: 100
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 232128
size of descriptor matrix: 32 x 32
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797
Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375
Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585
Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020
Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178
GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638
GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553
Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300
Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034
Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000
Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012618 0.024806 0.125879 0.247229
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

293
examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 Normal file
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@ -0,0 +1,293 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate bispectrum computes
# initialize simulation
variable nsteps index 0
variable nrep equal 2
variable a equal 2.0
units metal
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable nx equal 2
variable ny equal ${nrep}
variable ny equal 2
variable nz equal ${nrep}
variable nz equal 2
boundary p p p
atom_modify map hash
lattice bcc $a
lattice bcc 2
Lattice spacing in x,y,z = 2 2 2
region box block 0 ${nx} 0 ${ny} 0 ${nz}
region box block 0 2 0 ${ny} 0 ${nz}
region box block 0 2 0 2 0 ${nz}
region box block 0 2 0 2 0 2
create_box 2 box
Created orthogonal box = (0 0 0) to (4 4 4)
1 by 1 by 1 MPI processor grid
create_atoms 2 box
Created 16 atoms
using lattice units in orthogonal box = (0 0 0) to (4 4 4)
create_atoms CPU = 0.001 seconds
mass * 180.88
displace_atoms all random 0.1 0.1 0.1 123456
Displacing atoms ...
# set up dummy potential to satisfy cutoff
variable rcutfac equal 6.0
pair_style zero ${rcutfac}
pair_style zero 6
pair_coeff * *
# set up per-atom computes
compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
# set up compute snap generating global array
compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
#dump mydump_ld all custom 1000 dump_ld id c_ld[*]
#dump mydump_dd all custom 1000 dump_dd id c_dd[*]
variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor
fix ldprint all print 1 "${sample_ld1}"
run ${nsteps}
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87)
WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87)
WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87)
WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8
ghost atom cutoff = 8
binsize = 4, bins = 1 1 1
5 neighbor lists, perpetual/occasional/extra = 1 4 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pod/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(3) compute podd/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(4) compute pod/global, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(5) compute pod/local, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
0.344594831165384
Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 1.23e-06 on 1 procs for 0 steps with 16 atoms
243.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.23e-06 | | |100.00
Nlocal: 16 ave 16 max 16 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1984 ave 1984 max 1984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4311 ave 4311 max 4311 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 8623 ave 8623 max 8623 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8623
Ave neighs/atom = 538.9375
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00