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update logs and unit test

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This commit is contained in:
Axel Kohlmeyer
2022-12-01 23:18:41 -05:00
parent 7063574d61
commit 7ec27b4c09
8 changed files with 575 additions and 575 deletions
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2
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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POD_coefficients: 32
-4.44242
4.10218
4.10219
-2.36987
-3.92184
0.83796

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examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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# Displaced_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
1 64 -753.4412087 -754.220443 0.01217553583 7.734608745 8.398670477 0.1147177498
2 64 -752.99206 -753.865255 0.01364367198 8.845831288 9.134430545 0.1288756422
3 64 -753.3230789 -754.0221 0.01092220423 8.320493889 9.017261102 0.1155421192
4 64 -753.5972757 -754.279613 0.01066151981 7.709417667 8.381725092 0.1058659745
5 64 -753.0554721 -753.777209 0.01127713914 8.898275628 9.478314477 0.1191609044
6 64 -753.3515905 -754.048643 0.01089144587 7.808950562 8.465317938 0.112814223
7 64 -753.6515992 -754.317603 0.01040630951 7.441773665 8.127690491 0.1024025638
8 64 -753.3305668 -753.969161 0.009978034202 8.524333378 9.425464952 0.1066300005
9 64 -753.3982699 -754.141988 0.01162059606 8.165654673 8.821346913 0.114164187
1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501
2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643
3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197
4 64 -753.5972757 -754.279613 0.01066151964 7.709417685 8.381725092 0.1058659753
5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049
6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237
7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645
8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011
9 64 -753.3982699 -754.141988 0.01162059587 8.165654685 8.821346913 0.1141641875
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.72742 -631.019667 0.01310653758 15.42892813 16.625876 0.2648110113
11 54 -632.2725892 -631.719595 0.01024063299 14.517882 15.58666626 0.2236637
12 54 -631.9431698 -631.386255 0.0103132362 15.21539051 15.92378883 0.2259171688
13 54 -633.0728554 -632.575826 0.009204247517 13.38472948 14.55977162 0.2050161943
14 54 -630.8933737 -630.450212 0.008206698187 16.5539163 16.96340726 0.2366453144
15 54 -632.0739208 -631.669379 0.007491515368 15.23887639 16.05757315 0.2280333829
16 54 -632.8030856 -632.431277 0.006885343529 14.21127986 14.69810718 0.2026063601
17 54 -631.6814096 -630.960068 0.01335817744 14.70924476 15.99073148 0.2283605144
18 54 -625.0410284 -623.378198 0.03079315631 23.3922442 24.67640432 0.3504654117
10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012
11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006
12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686
13 54 -633.0728554 -632.575826 0.009204247811 13.38472946 14.55977162 0.2050161952
14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149
15 54 -632.0739208 -631.669379 0.007491515673 15.23887638 16.05757315 0.2280333831
16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598
17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143
18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9696753 -555.899463 0.001462755209 6.079460739 6.084617063 0.07083484602
20 48 -555.9506355 -555.922478 0.0005866147534 6.281121222 6.297071211 0.09285822043
21 48 -555.8344979 -555.800269 0.0007131011572 6.153574449 6.021098636 0.08137696887
22 48 -556.2639568 -556.196151 0.001412620438 5.066504182 5.127955094 0.08649299677
23 48 -555.6269121 -555.488929 0.00287464767 6.848109847 7.050223459 0.08116202327
24 48 -556.1089332 -556.027926 0.001687649392 5.662035844 5.611881174 0.07953916351
25 48 -556.0580873 -555.968399 0.001868505772 5.879931336 5.979217189 0.07470196871
26 48 -556.0083267 -556.047132 0.000808444053 5.752828612 5.544452585 0.08224848509
27 48 -555.82441 -555.747848 0.00159504071 6.367423657 6.47892568 0.09497869872
19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607
20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038
21 48 -555.8344979 -555.800269 0.0007131011841 6.153574445 6.021098636 0.08137696888
22 48 -556.2639568 -556.196151 0.001412620461 5.066504178 5.127955094 0.08649299664
23 48 -555.6269121 -555.488929 0.002874647697 6.848109842 7.050223459 0.08116202322
24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916327
25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196866
26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502
27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.68353253 -23.689367 0.002917237244 0.0006486347531 0.0006222748589 7.696560739e-06
29 2 -23.68281295 -23.689888 0.003537526514 0.0006442481335 0.0006166052222 7.353613519e-06
30 2 -23.68293438 -23.689996 0.003530809952 0.0009115876431 0.0008810425642 1.183334574e-05
31 2 -23.68108003 -23.690957 0.004938485559 1.044193546e-06 0 4.166083009e-07
32 2 -23.67919793 -23.690521 0.005661535786 0.0006261455715 0.0005982273815 7.573310033e-06
33 2 -23.67785535 -23.69038 0.006262326326 0.0006219476541 0.0005925723585 8.098703409e-06
34 2 -23.68415292 -23.689202 0.002524538238 0.0006520193218 0.0006279363025 7.128171287e-06
35 2 -23.68169552 -23.690482 0.004393238391 0.0009021557263 0.0008640138888 1.329061313e-05
36 2 -23.68301023 -23.689902 0.003445886206 0.0006432418943 0.0006152154094 8.58946378e-06
37 2 -23.68063814 -23.690563 0.004962429873 0.0006318669834 0.0006038725031 7.46372697e-06
38 2 -23.68337588 -23.690207 0.003415557953 0.001118071502 0.00107369735 1.811741296e-05
39 2 -23.68369233 -23.689285 0.002796334246 0.0009215683928 0.000890013483 1.127366028e-05
40 2 -23.68344234 -23.689768 0.003162828653 0.001120158205 0.001080249045 1.630224186e-05
41 2 -23.68224173 -23.68968 0.00371913605 0.0009070521512 0.0008680034562 1.339908763e-05
42 2 -23.68259685 -23.690074 0.003738573609 0.00143649564 0.001373818765 2.432187621e-05
43 2 -23.68469428 -23.688108 0.001706858505 0.0006587619152 0.0006336134468 7.932733983e-06
44 2 -23.68405177 -23.689241 0.002594615219 0.0009223784497 0.0008880101351 1.189350116e-05
45 2 -23.68384626 -23.68952 0.002836868989 0.000918125223 0.0008860011287 1.116431539e-05
46 2 -23.68524763 -23.686278 0.0005151851001 0.0006668258327 0.0006406777661 8.585622984e-06
47 2 -23.67629396 -23.690097 0.006901518532 0.0008737523831 0.0008410160522 1.125104936e-05
48 2 -23.67835169 -23.690811 0.006229654552 0.0008814028125 0.0008500070588 1.103963433e-05
49 2 -23.67981574 -23.690266 0.005225130956 0.001091936389 0.001044322747 1.9447063e-05
50 2 -23.68209703 -23.690597 0.004249983177 0.001105769275 0.001050833003 2.242828188e-05
51 2 -23.68050418 -23.690673 0.005084408211 0.0006311725263 0.0006038907186 7.858577689e-06
52 2 -23.68185505 -23.690551 0.004347972969 0.000902281392 0.0008590064028 1.486707608e-05
53 2 -23.68191508 -23.690693 0.00438895842 0.0009013677782 0.0008590110593 1.516503254e-05
54 2 -23.68097184 -23.69021 0.004619081934 0.0009000307858 0.0008730051546 9.670733172e-06
55 2 -23.68426495 -23.688943 0.002339025284 0.0009232115967 0.0008800306813 1.619629605e-05
56 2 -23.67842316 -23.690136 0.005856419373 0.0006239138249 0.000593996633 8.394193533e-06
57 2 -23.6849427 -23.687444 0.001250651339 0.0009347957753 0.000903059245 1.290489543e-05
58 2 -23.6836322 -23.689801 0.003084401812 0.0009160470304 0.0008740011442 1.424271309e-05
59 2 -23.6814842 -23.690408 0.004461900355 8.690218968e-07 0 3.245696994e-07
60 2 -23.68115817 -23.690362 0.004601914869 0.0006345480978 0.0006067503605 9.377221918e-06
61 2 -23.67229452 -23.688881 0.008293240356 0.0008566684406 0.0008250054545 1.108928735e-05
62 2 -23.6791352 -23.690515 0.005689901896 0.001534883497 0.001475779794 2.124695976e-05
63 2 -23.67786743 -23.690551 0.006341785864 0.0006228264145 0.0005996599036 7.295416727e-06
64 2 -23.68316372 -23.689487 0.003161641446 0.000646975582 0.0006194384554 7.530154781e-06
65 2 -23.6834063 -23.68986 0.003226849903 0.0009142334939 0.0008860124153 1.052672504e-05
66 2 -23.68377813 -23.689288 0.002754934415 0.001452294121 0.001396479144 1.702826828e-05
67 2 -23.67700773 -23.690457 0.006724637264 0.000618719664 0.0005939831647 7.080762947e-06
68 2 -23.67552804 -23.689792 0.007131981652 0.0008698720999 0.0008340587509 1.418233134e-05
69 2 -23.67583966 -23.690006 0.007083167821 0.0006146073808 0.0005897694465 8.07065752e-06
70 2 -23.6777397 -23.690571 0.006415648077 0.0006207500927 0.0005939781141 7.401996586e-06
71 2 -23.68270064 -23.690213 0.003756180635 0.001112284017 0.001084315452 1.1421372e-05
72 2 -23.67870666 -23.690617 0.005955171401 0.0006250314541 0.0006024682564 6.623275824e-06
73 2 -23.68231586 -23.689761 0.00372256922 0.0009095463318 0.0008790688255 1.222939702e-05
74 2 -23.67673328 -23.69027 0.006768359774 7.188705023e-07 0 2.129270751e-07
75 2 -23.68164707 -23.690599 0.004475963312 0.0006376044829 0.0006137752031 6.574310148e-06
76 2 -23.67997815 -23.69061 0.005315923492 9.698202093e-07 0 3.958704545e-07
77 2 -23.68008634 -23.690603 0.005258328376 0.000892348933 0.0008590331775 1.256831379e-05
78 2 -23.68488966 -23.687908 0.001509171003 0.0009340324034 0.0009010105438 1.204104842e-05
79 2 -23.6795094 -23.690688 0.005589298991 0.000889082846 0.0008470064935 1.41962658e-05
80 2 -23.68316126 -23.689988 0.003413372446 0.0006451612228 0.0006194465272 7.422528588e-06
81 2 -23.68321956 -23.689613 0.003196718892 0.0009128995935 0.0008740732235 1.539555539e-05
82 2 -23.68181374 -23.690678 0.004432127628 0.0006373963009 0.0006123757017 7.454253339e-06
83 2 -23.68196226 -23.69017 0.004103870279 0.0009041773846 0.0008750051428 9.854119875e-06
84 2 -23.68483517 -23.687892 0.001528413829 0.001142179929 0.001112070142 1.229243056e-05
85 2 -23.68271169 -23.690132 0.003710155474 0.000908529167 0.000868018433 1.499996485e-05
86 2 -23.68018066 -23.690843 0.005331170632 0.000630500947 0.0006081134763 5.908815778e-06
87 2 -23.67957976 -23.690598 0.005509118747 0.001259431768 0.001217674833 1.243374739e-05
88 2 -23.67869549 -23.690656 0.005980257042 0.000625193979 0.0006024765556 7.130239332e-06
89 2 -23.67884961 -23.690254 0.005702197099 0.001084797449 0.001043496047 1.686623408e-05
90 2 -23.67961701 -23.690694 0.005538492792 0.0006273834425 0.0006010740387 8.134278815e-06
91 2 -23.68202458 -23.690097 0.004036211342 0.0009041492454 0.0008730234819 1.169617381e-05
92 2 -23.68476212 -23.688402 0.001819942175 0.0006575509656 0.000632180354 7.746949997e-06
93 2 -23.68425036 -23.688669 0.002209320279 0.001133553123 0.001092474256 1.67703342e-05
94 2 -23.68017683 -23.690538 0.005180583156 0.000892339272 0.0008610145179 1.053989898e-05
95 2 -23.68290142 -23.689722 0.003410287956 0.000646559704 0.0006251287867 7.275875078e-06
96 2 -23.6789537 -23.690581 0.005813649783 7.452601411e-07 0 2.355432858e-07
97 2 -23.6840847 -23.688755 0.002335150438 0.000651972308 0.0006251143895 8.25078818e-06
98 2 -23.67367881 -23.689312 0.007816596219 0.0008618264367 0.0008290597083 1.323477655e-05
99 2 -23.68489152 -23.687388 0.001248238981 0.001145929446 0.001120237475 1.049029384e-05
100 2 -23.68174648 -23.690664 0.004458761555 0.0006367386058 0.0006109402589 6.270984409e-06
101 2 -23.67450636 -23.68941 0.007451817558 0.0006119997092 0.0005883553348 7.71580016e-06
102 2 -23.68321442 -23.690035 0.003410290652 0.0009128748927 0.0008810062429 1.106310243e-05
103 2 -23.67584952 -23.690015 0.007082738511 0.0008706222254 0.0008450195264 9.898495979e-06
104 2 -23.67856154 -23.690752 0.006095232123 0.0006245583969 0.0005996415596 7.033875253e-06
105 2 -23.68297614 -23.689825 0.003424429445 0.0009134966078 0.0008800215906 1.1478925e-05
106 2 -23.67876135 -23.690562 0.005900322782 0.0008849512175 0.0008560011682 1.005528719e-05
107 2 -23.67874342 -23.690622 0.00593928864 0.0008835043776 0.0008390017878 1.530603202e-05
108 2 -23.6843441 -23.688764 0.002209950685 0.0009250850131 0.0008910185183 1.254407085e-05
109 2 -23.68340608 -23.690011 0.003302460745 0.0006464901245 0.0006194287691 7.216590337e-06
110 2 -23.68476306 -23.687696 0.001466471296 0.001143422036 0.001087589996 2.279977205e-05
111 2 -23.67977853 -23.691019 0.005620235248 0.0008888761894 0.0008540035129 1.177973313e-05
112 2 -23.68440001 -23.689025 0.002312496028 6.7239491e-07 0 2.648676666e-07
113 2 -23.68208689 -23.689952 0.003932553149 7.386834001e-07 0 2.881506534e-07
114 2 -23.67935439 -23.69061 0.005627806461 0.0008872685216 0.0008580011655 1.019979929e-05
115 2 -23.68099138 -23.690595 0.004801812344 0.0008956193377 0.0008680069124 9.843192134e-06
116 2 -23.67743565 -23.690231 0.006397673897 0.0006194343638 0.0005925892338 8.542917218e-06
117 2 -23.67809541 -23.690469 0.006186797025 0.0008802359768 0.0008500294113 1.182654425e-05
118 2 -23.68279142 -23.690482 0.003845288635 0.0009078436152 0.0008740102974 1.22560011e-05
119 2 -23.67443144 -23.689613 0.00759077871 0.0008650318726 0.0008320192305 1.235389897e-05
120 2 -23.68501591 -23.687426 0.001205043696 0.001145633568 0.00109577735 2.036946221e-05
121 2 -23.68302307 -23.689562 0.003269464303 0.0006474095535 0.0006265237426 6.532536085e-06
122 2 -23.68134549 -23.6904 0.004527256796 4.272990734e-07 0 1.732352801e-07
123 2 -23.67843015 -23.690561 0.006065426596 0.000623506932 0.0005982273815 6.816496643e-06
124 2 -23.67292129 -23.689107 0.008092853887 0.0008589766348 0.0008180073349 1.439377162e-05
125 2 -23.68123551 -23.690145 0.004454742582 0.0009009679948 0.0008740766557 1.132072217e-05
126 2 -23.67777646 -23.690482 0.006352769261 0.0006215821085 0.0005939983165 8.362048748e-06
127 2 -23.68318209 -23.689864 0.003340952881 0.0009142894491 0.0008860124153 1.044271451e-05
28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06
29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06
30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05
31 2 -23.68108003 -23.690957 0.004938485589 1.044193546e-06 0 4.166083011e-07
32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06
33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06
34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171198e-06
35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05
36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06
37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06
38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05
39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05
40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05
41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05
42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05
43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733886e-06
44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05
45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05
46 2 -23.68524763 -23.686278 0.0005151850612 0.0006668258323 0.0006406777661 8.585622872e-06
47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05
48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05
49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05
50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828166e-05
51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06
52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05
53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05
54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06
55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05
56 2 -23.67842316 -23.690136 0.00585641942 0.0006239138245 0.000593996633 8.394193459e-06
57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05
58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05
59 2 -23.6814842 -23.690408 0.00446190038 8.690218922e-07 0 3.245696982e-07
60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221837e-06
61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05
62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.12469595e-05
63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06
64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06
65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05
66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.7028268e-05
67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762894e-06
68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05
69 2 -23.67583966 -23.690006 0.007083167889 0.0006146073806 0.0005897694465 8.070657469e-06
70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06
71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05
72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275773e-06
73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05
74 2 -23.67673328 -23.69027 0.006768359835 7.188704984e-07 0 2.129270719e-07
75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06
76 2 -23.67997815 -23.69061 0.00531592353 9.698202065e-07 0 3.958704534e-07
77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05
78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05
79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05
80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528504e-06
81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05
82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253264e-06
83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119735e-06
84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05
85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05
86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.908815719e-06
87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05
88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.130239281e-06
89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05
90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06
91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05
92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.746949898e-06
93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05
94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05
95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875005e-06
96 2 -23.6789537 -23.690581 0.005813649829 7.452601434e-07 0 2.355432866e-07
97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.250788079e-06
98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05
99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05
100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984334e-06
101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800123e-06
102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05
103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06
104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.0338752e-06
105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05
106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05
107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05
108 2 -23.6843441 -23.688764 0.002209950671 0.0009250850126 0.0008910185183 1.254407066e-05
109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06
110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05
111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05
112 2 -23.68440001 -23.689025 0.002312496017 6.723949117e-07 0 2.64867667e-07
113 2 -23.68208689 -23.689952 0.003932553163 7.386834034e-07 0 2.881506548e-07
114 2 -23.67935439 -23.69061 0.005627806505 0.0008872685213 0.0008580011655 1.019979918e-05
115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191999e-06
116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06
117 2 -23.67809541 -23.690469 0.006186797078 0.0008802359765 0.0008500294113 1.182654414e-05
118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05
119 2 -23.67443144 -23.689613 0.007590778784 0.0008650318724 0.0008320192305 1.23538989e-05
120 2 -23.68501591 -23.687426 0.001205043668 0.001145633567 0.00109577735 2.03694619e-05
121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536014e-06
122 2 -23.68134549 -23.6904 0.004527256823 4.272990719e-07 0 1.732352794e-07
123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06
124 2 -23.67292129 -23.689107 0.008092853971 0.0008589766346 0.0008180073349 1.439377155e-05
125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05
126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06
127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.449456 -46.437936 0.0028800006 0.0007088173411 0.001265949446 0.0001573706237
129 4 -46.45317307 -46.438504 0.003667267822 0.0007210982271 0.001492549497 0.0002032393689
130 4 -46.44686167 -46.436378 0.002620918508 0.0004870837364 0.000810592376 0.0001107544174
131 4 -46.45357979 -46.441551 0.003007196304 0.0008634182083 0.001283675193 0.0001231453923
132 4 -46.42409677 -46.416957 0.001784942265 0.0007481922048 0.001186145859 0.0001205918888
133 4 -46.45078882 -46.440495 0.002573455902 0.0007289008664 0.001212440514 0.0001119490188
134 4 -46.4501363 -46.437972 0.003041076128 0.001116532121 0.002358226452 0.0003166808785
135 4 -46.46241981 -46.44586 0.004139951315 0.001077737685 0.002033949852 0.0002702964029
136 4 -46.44743429 -46.435744 0.002922571381 0.0008383971704 0.001690849491 0.0002711013554
137 4 -46.45237555 -46.438209 0.003541637782 0.0007039962505 0.001160049999 0.0001096430564
138 4 -46.43645451 -46.42629 0.00254112744 0.0004839683447 0.0005297018029 1.480491548e-05
139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849363 0.001818421568 0.0002395191551
140 4 -46.4513559 -46.439002 0.003088474477 0.0009806750896 0.001416973535 0.0001142710905
141 4 -46.44224357 -46.432438 0.002451392248 0.0008958100849 0.001010469198 5.862303986e-05
142 4 -46.41846427 -46.412654 0.001452568748 0.001104791419 0.001801959766 0.0001900084119
143 4 -46.45594552 -46.443231 0.003178629146 0.0006959928753 0.001691590967 0.0002104366362
144 4 -46.44141177 -46.431513 0.002474692094 0.001149659366 0.001680544852 0.0001329997142
145 4 -46.44458344 -46.435608 0.00224385941 0.0007110215058 0.0009593039143 5.831382676e-05
146 4 -46.45129649 -46.437689 0.00340187168 0.0007271142681 0.001217708504 0.0001414871106
147 4 -46.43755262 -46.428447 0.002276404443 0.0008708378539 0.002060081552 0.000308203375
148 4 -46.44295113 -46.432255 0.002674031857 0.0005315813723 0.0006274201144 5.596270336e-05
149 4 -46.45482154 -46.442315 0.003126635326 0.0008653689358 0.002424436842 0.0004107290697
150 4 -46.44918467 -46.436613 0.003142918297 0.0004839663128 0.0005321240457 3.890880542e-05
151 4 -46.44094809 -46.430825 0.00253077215 0.0007559646219 0.001399987143 0.0001669802692
152 4 -46.44335614 -46.43312 0.002559035567 0.0004859700307 0.0007272771136 6.315695516e-05
153 4 -46.44518607 -46.434347 0.002709767109 0.0007148497765 0.001284451634 0.0001580665908
154 4 -46.43969219 -46.430573 0.002279798306 0.0007287517869 0.001315746176 0.0001423729777
155 4 -46.46201856 -46.445665 0.004088390872 0.0008369246148 0.00180789159 0.0002715757069
156 4 -46.44738266 -46.435898 0.002871166189 0.0007118215866 0.001869300939 0.0002650888185
157 4 -46.45279209 -46.442107 0.002671271626 0.0005099355533 0.0006020930161 3.155335514e-05
158 4 -46.44687446 -46.434432 0.003110615699 0.0008364031701 0.001092982159 9.484366009e-05
159 4 -46.45033825 -46.436308 0.003507562512 0.0009954281347 0.001839150891 0.0002479613645
160 4 -46.43248168 -46.423938 0.002135919912 0.0007772193821 0.001463463016 0.0001986681075
161 4 -46.43702199 -46.428115 0.00222674795 0.0005418219916 0.0008584497656 9.28386345e-05
162 4 -46.43553597 -46.4269 0.00215899272 0.00100846741 0.001845719914 0.0002445596206
163 4 -46.43191737 -46.421142 0.002693841331 0.0009169914248 0.001309150106 9.335100201e-05
164 4 -46.44107961 -46.432233 0.002211651313 0.000694467091 0.0007253109678 2.446203903e-05
165 4 -46.44097784 -46.429408 0.002892459625 0.0007189999721 0.001068327665 9.331287591e-05
166 4 -46.45970672 -46.445145 0.003640430619 0.0008323398869 0.001776038288 0.0002417780137
167 4 -46.44583143 -46.435868 0.002490857612 0.001007239471 0.002376074704 0.0003893124417
168 4 -46.4515773 -46.439663 0.002978574605 0.0004764710522 0.001119403413 0.0001156692402
169 4 -46.43612447 -46.428287 0.001959366388 0.00103689126 0.001277000392 6.942055914e-05
170 4 -46.4323966 -46.424584 0.001953149764 0.0005497544075 0.0008032957114 5.852282026e-05
171 4 -46.41884421 -46.413045 0.001449803182 0.0009011718855 0.001248322074 7.333380585e-05
172 4 -46.44596985 -46.436994 0.002243961369 0.000848048704 0.001331939188 0.0001689650386
173 4 -46.45736434 -46.443604 0.003440085713 0.0007046835674 0.001177046303 0.0001223094876
174 4 -46.4531541 -46.439718 0.003359024691 6.71866548e-07 0 1.784212648e-07
175 4 -46.44922127 -46.435527 0.003423566385 0.0008698446985 0.0009338393866 5.635428662e-05
176 4 -46.44518705 -46.434787 0.002600012506 0.0008890985368 0.00117329195 6.906839397e-05
177 4 -46.44789017 -46.434929 0.003240291717 0.001006522869 0.001349491756 8.807224625e-05
178 4 -46.43673847 -46.426499 0.002559868662 0.0009134543942 0.001248937949 9.133606673e-05
179 4 -46.44932495 -46.437025 0.003074986535 0.0006805240429 0.000938418883 7.446008433e-05
180 4 -46.43885209 -46.428937 0.002478772269 0.0009031344948 0.001286352984 0.0001081690242
181 4 -46.45413306 -46.442516 0.002904263992 0.0005066045589 0.00094855469 0.0001414866716
182 4 -46.44060244 -46.428736 0.002966609108 0.0007579010175 0.001424321593 0.0001681832098
183 4 -46.44430426 -46.433359 0.002736316184 0.0008950557338 0.001276381604 0.0001027241285
184 4 -46.45260002 -46.438799 0.003450255316 0.0006868717472 0.0008186940821 3.675916238e-05
185 4 -46.45478935 -46.441993 0.003199088632 0.000703010982 0.001887735151 0.0002666518857
186 4 -46.44949137 -46.439033 0.002614591398 0.0006795560992 0.000821568013 5.214373409e-05
187 4 -46.44856954 -46.436967 0.002900635967 0.0008604486245 0.001482323514 0.0001802503623
188 4 -46.43759968 -46.427245 0.002588670911 0.0008795521787 0.001293885621 0.0001012099866
189 4 -46.45133388 -46.438046 0.003321969725 0.000994075259 0.001627288542 0.0001741528684
190 4 -46.42813695 -46.420083 0.002013486679 0.001161998442 0.002395244873 0.0003650969031
191 4 -46.46060362 -46.445247 0.003839154852 0.0006909751084 0.001219330964 0.0001271217762
192 4 -46.45903895 -46.446044 0.003248736975 0.0006847065589 0.001305329077 0.0001398957159
193 4 -46.44724817 -46.434472 0.003194042598 0.0007061519095 0.0008323340675 6.681050352e-05
194 4 -46.45649776 -46.44458 0.002979439013 0.0004998748458 0.0009744208536 8.5477293e-05
195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918592 0.001339231869 0.0001389938305
196 4 -46.44933689 -46.436389 0.003236972026 0.001007551544 0.001786741168 0.0002029508909
197 4 -46.459873 -46.446416 0.003364250363 0.0004914989946 0.0006588778339 6.549510879e-05
198 4 -46.46569473 -46.449806 0.003972183707 0.0009433049978 0.002135055034 0.0003137851744
199 4 -46.43467991 -46.427189 0.001872726346 0.0007726175217 0.001050788276 7.135568453e-05
200 4 -46.43621938 -46.427857 0.002090594086 0.0007686546919 0.001487666629 0.0001823668312
201 4 -46.45576365 -46.44004 0.00393091297 0.0005030079811 0.000757202747 5.770676974e-05
202 4 -46.4483913 -46.437214 0.002794325422 0.0007102028506 0.001505586265 0.0001795299097
203 4 -46.43168209 -46.422628 0.002263521879 0.0007374332593 0.001601713458 0.0002609325889
204 4 -46.45732644 -46.443535 0.003447860229 0.0009811025479 0.001590304373 0.0001690672267
205 4 -46.45144079 -46.439922 0.002879696359 0.0008698700052 0.001530493385 0.0001528171012
206 4 -46.44960522 -46.437675 0.002982555601 0.001124407284 0.002440246094 0.0004061057523
207 4 -46.45839808 -46.445558 0.00321001895 0.0006780842222 0.00113392416 0.000119607554
208 4 -46.45130112 -46.439106 0.003048781038 0.0009934671883 0.001830731002 0.0002451687774
209 4 -46.45826105 -46.443073 0.003797013289 0.0004759445981 0.0005766870902 2.863834817e-05
210 4 -46.4536082 -46.4397 0.003477049489 0.0006982622425 0.001204174406 0.0001154782854
211 4 -46.44819434 -46.436374 0.002955085315 0.0007363684563 0.001461656594 0.000227755017
212 4 -46.43668282 -46.426557 0.002531453858 0.0007326220437 0.001359624213 0.0001251472555
213 4 -46.44485583 -46.434009 0.002711707886 0.0008706470934 0.001391131194 0.000154154246
214 4 -46.44732696 -46.436262 0.002766239014 0.001116549358 0.002503347159 0.0003211377452
215 4 -46.44414241 -46.434505 0.002409352156 0.0008685662197 0.001041637173 4.942106532e-05
216 4 -46.45095913 -46.438768 0.003047783482 0.0008482298112 0.001098285027 8.657909698e-05
217 4 -46.45111242 -46.440254 0.002714605494 0.0004892442432 0.0006069892915 5.824568303e-05
218 4 -46.43463407 -46.42286 0.002943517152 0.0004976409933 0.0007365242698 7.56490626e-05
219 4 -46.42611144 -46.418078 0.002008360372 0.001053243547 0.002028412187 0.000247338032
220 4 -46.45344976 -46.440513 0.003234189607 0.0007024129924 0.001158189967 0.0001371889055
221 4 -46.41584187 -46.409824 0.001504467109 0.0007558579981 0.001759573812 0.0002386003094
222 4 -46.45494987 -46.440329 0.003655216632 0.0005034619982 0.0009534044263 0.0001064495098
223 4 -46.45000759 -46.43773 0.003069396487 0.0006831478013 0.000926180328 7.390298377e-05
224 4 -46.42538863 -46.416525 0.002215907123 0.000560599365 0.0007573664899 5.946406007e-05
225 4 -46.45386072 -46.440293 0.003391930453 0.0006980795424 0.0007725386722 1.864508136e-05
226 4 -46.4527969 -46.43839 0.003601726065 0.0005103417146 0.0005612022808 1.656002404e-05
227 4 -46.45374294 -46.438916 0.003706733816 0.0006956794337 0.001650878554 0.0002154168005
128 4 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237
129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675
130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174
131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909
132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882
133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174
134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771
135 4 -46.46241981 -46.44586 0.004139951293 0.001077737689 0.002033949852 0.0002702964015
136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554
137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557
138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05
139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849412 0.001818421568 0.0002395191538
140 4 -46.4513559 -46.439002 0.003088474484 0.000980675092 0.001416973535 0.0001142710898
141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05
142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105
143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356
144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997122
145 4 -46.44458344 -46.435608 0.00224385943 0.0007110215089 0.0009593039143 5.831382606e-05
146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092
147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743
148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05
149 4 -46.45482154 -46.442315 0.003126635324 0.0008653689406 0.002424436842 0.0004107290683
150 4 -46.44918467 -46.436613 0.003142918309 0.0004839663128 0.0005321240457 3.890880543e-05
151 4 -46.44094809 -46.430825 0.002530772174 0.0007559646277 0.001399987143 0.0001669802678
152 4 -46.44335614 -46.43312 0.002559035587 0.0004859700309 0.0007272771136 6.315695513e-05
153 4 -46.44518607 -46.434347 0.002709767129 0.0007148497795 0.001284451634 0.0001580665901
154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977
155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049
156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178
157 4 -46.45279209 -46.442107 0.00267127163 0.0005099355574 0.0006020930161 3.155335447e-05
158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05
159 4 -46.45033825 -46.436308 0.003507562522 0.000995428139 0.001839150891 0.0002479613631
160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069
161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05
162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962
163 4 -46.43191737 -46.421142 0.002693841371 0.0009169914298 0.001309150106 9.335100097e-05
164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05
165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05
166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013
167 4 -46.44583143 -46.435868 0.002490857628 0.001007239475 0.002376074704 0.0003893124404
168 4 -46.4515773 -46.439663 0.002978574612 0.0004764710524 0.001119403413 0.0001156692402
169 4 -46.43612447 -46.428287 0.00195936642 0.001036891264 0.001277000392 6.942055774e-05
170 4 -46.4323966 -46.424584 0.001953149801 0.0005497544117 0.0008032957114 5.852281957e-05
171 4 -46.41884421 -46.413045 0.001449803236 0.0009011718881 0.001248322074 7.333380516e-05
172 4 -46.44596985 -46.436994 0.002243961387 0.0008480487041 0.001331939188 0.0001689650386
173 4 -46.45736434 -46.443604 0.003440085706 0.0007046835731 0.001177046303 0.000122309487
174 4 -46.4531541 -46.439718 0.003359024693 6.718665553e-07 0 1.784212673e-07
175 4 -46.44922127 -46.435527 0.003423566396 0.0008698447035 0.0009338393866 5.635428662e-05
176 4 -46.44518705 -46.434787 0.002600012526 0.0008890985417 0.00117329195 6.906839261e-05
177 4 -46.44789017 -46.434929 0.00324029173 0.001006522874 0.001349491756 8.807224523e-05
178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543991 0.001248937949 9.133606536e-05
179 4 -46.44932495 -46.437025 0.003074986544 0.0006805240432 0.000938418883 7.446008431e-05
180 4 -46.43885209 -46.428937 0.002478772296 0.0009031344997 0.001286352984 0.0001081690229
181 4 -46.45413306 -46.442516 0.002904263993 0.000506604563 0.00094855469 0.0001414866709
182 4 -46.44060244 -46.428736 0.002966609134 0.0007579010233 0.001424321593 0.0001681832084
183 4 -46.44430426 -46.433359 0.002736316202 0.0008950557387 0.001276381604 0.0001027241271
184 4 -46.45260002 -46.438799 0.00345025532 0.0006868717473 0.0008186940821 3.675916237e-05
185 4 -46.45478935 -46.441993 0.003199088629 0.000703010985 0.001887735151 0.0002666518851
186 4 -46.44949137 -46.439033 0.002614591408 0.0006795560995 0.000821568013 5.214373405e-05
187 4 -46.44856954 -46.436967 0.002900635979 0.000860448627 0.001482323514 0.0001802503616
188 4 -46.43759968 -46.427245 0.00258867094 0.0008795521813 0.001293885621 0.0001012099865
189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.0001741528671
190 4 -46.42813695 -46.420083 0.002013486722 0.001161998446 0.002395244873 0.0003650969018
191 4 -46.46060362 -46.445247 0.003839154837 0.0006909751141 0.001219330964 0.0001271217748
192 4 -46.45903895 -46.446044 0.003248736964 0.0006847065621 0.001305329077 0.0001398957152
193 4 -46.44724817 -46.434472 0.003194042613 0.0007061519125 0.0008323340675 6.681050285e-05
194 4 -46.45649776 -46.44458 0.002979439009 0.0004998748498 0.0009744208536 8.547729233e-05
195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918641 0.001339231869 0.0001389938291
196 4 -46.44933689 -46.436389 0.003236972034 0.001007551549 0.001786741168 0.0002029508895
197 4 -46.459873 -46.446416 0.00336425035 0.0004914989987 0.0006588778339 6.549510811e-05
198 4 -46.46569473 -46.449806 0.003972183676 0.000943305002 0.002135055034 0.0003137851731
199 4 -46.43467991 -46.427189 0.00187272638 0.0007726175275 0.001050788276 7.135568315e-05
200 4 -46.43621938 -46.427857 0.002090594118 0.0007686546978 0.001487666629 0.0001823668299
201 4 -46.45576365 -46.44004 0.003930912967 0.0005030079851 0.000757202747 5.770676907e-05
202 4 -46.4483913 -46.437214 0.002794325435 0.0007102028538 0.001505586265 0.000179529909
203 4 -46.43168209 -46.422628 0.002263521917 0.0007374332623 0.001601713458 0.0002609325883
204 4 -46.45732644 -46.443535 0.00344786022 0.0009811025521 0.001590304373 0.0001690672254
205 4 -46.45144079 -46.439922 0.002879696366 0.0008698700101 0.001530493385 0.0001528171002
206 4 -46.44960522 -46.437675 0.002982555611 0.00112440729 0.002440246094 0.0004061057502
207 4 -46.45839808 -46.445558 0.003210018941 0.0006780842253 0.00113392416 0.0001196075532
208 4 -46.45130112 -46.439106 0.003048781046 0.0009934671927 0.001830731002 0.000245168776
209 4 -46.45826105 -46.443073 0.003797013279 0.0004759445984 0.0005766870902 2.863834812e-05
210 4 -46.4536082 -46.4397 0.003477049491 0.0006982622456 0.001204174406 0.0001154782847
211 4 -46.44819434 -46.436374 0.002955085327 0.0007363684621 0.001461656594 0.0002277550157
212 4 -46.43668282 -46.426557 0.00253145389 0.0007326220467 0.001359624213 0.0001251472548
213 4 -46.44485583 -46.434009 0.002711707903 0.000870647096 0.001391131194 0.0001541542453
214 4 -46.44732696 -46.436262 0.002766239028 0.001116549362 0.002503347159 0.0003211377445
215 4 -46.44414241 -46.434505 0.002409352177 0.0008685662223 0.001041637173 4.942106462e-05
216 4 -46.45095913 -46.438768 0.003047783488 0.0008482298138 0.001098285027 8.657909629e-05
217 4 -46.45111242 -46.440254 0.002714605501 0.0004892442432 0.0006069892915 5.824568303e-05
218 4 -46.43463407 -46.42286 0.002943517186 0.0004976409931 0.0007365242698 7.564906264e-05
219 4 -46.42611144 -46.418078 0.002008360417 0.001053243552 0.002028412187 0.0002473380313
220 4 -46.45344976 -46.440513 0.003234189608 0.0007024129954 0.001158189967 0.0001371889048
221 4 -46.41584187 -46.409824 0.001504467167 0.0007558580012 0.001759573812 0.0002386003087
222 4 -46.45494987 -46.440329 0.003655216631 0.0005034620022 0.0009534044263 0.0001064495091
223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05
224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05
225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.864508071e-05
226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05
227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.7403996 -279.068761 0.01368172585 2.282668765 1.756353161 0.04745635621
229 24 -279.902595 -279.784296 0.004929123727 0.9479314842 0.9057668891 0.02403120765
230 24 -279.9942014 -279.901657 0.003856015687 0.2795933101 0.001565946359 0.0112066586
231 24 -279.6335344 -279.584238 0.002054016411 1.573004205 1.035572248 0.05514377879
232 24 -279.9025974 -279.784283 0.004929767548 0.9479210851 0.9056396189 0.02406018395
233 24 -279.1817177 -279.302158 0.005018346056 2.388096522 1.771965137 0.06275542554
234 24 -279.5900705 -279.55564 0.001434605687 1.950503628 1.405626506 0.05370441108
235 24 -279.0106063 -279.246939 0.009847193964 1.577003359 0.4813964151 0.08190583553
236 24 -279.1817217 -279.302157 0.005018138478 2.38809433 1.771953347 0.06275588691
237 24 -279.0107548 -279.246935 0.009840841391 1.576191871 0.4809484798 0.0819682417
238 24 -279.9941671 -279.896025 0.004089255691 0.2809227586 0.01060549839 0.01118927819
239 24 -279.6337951 -279.584237 0.00206491951 1.571895405 1.035836121 0.05510997364
240 24 -278.8616595 -279.124427 0.01094864463 2.383512193 1.809545887 0.0623280124
241 24 -279.2927133 -279.379366 0.003610531154 1.779238829 0.8982692706 0.07658702095
242 24 -279.292656 -279.37937 0.003613082746 1.779203263 0.898081355 0.07659404869
243 24 -278.8616573 -279.124427 0.01094873855 2.383511756 1.809523374 0.06232387549
244 24 -279.9942014 -279.901657 0.003856015688 0.2795933082 0.001570374478 0.01120603917
245 24 -279.9072278 -279.79264 0.00477449117 0.8361247371 0.8392614852 0.02418251871
246 24 -279.9941671 -279.896025 0.004089255689 0.2809227604 0.01060243293 0.01118973248
247 24 -278.8973689 -279.206496 0.01288029696 1.390234611 0.005326518563 0.06648378424
248 24 -279.590075 -279.55564 0.001434790892 1.950495714 1.4056319 0.05370353348
249 24 -279.9072386 -279.79264 0.004774943074 0.8361385597 0.8392625708 0.02418484006
228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.04745635589
229 24 -279.902595 -279.784296 0.004929123883 0.9479314831 0.9057668891 0.02403120774
230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859
231 24 -279.6335344 -279.584238 0.002054016532 1.573004204 1.035572248 0.05514377891
232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404
233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538
234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115
235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543
236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675
237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416
238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817
239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377
240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199
241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105
242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488
243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507
244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916
245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879
246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247
247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416
248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355
249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.1428414 -345.175835 0.001099787032 2.717783385 1.057395322 0.1393371016
251 30 -346.8213325 -346.361714 0.01532061708 1.632098098 1.220284939 0.1010819808
252 30 -346.3061373 -345.795524 0.01702044407 2.435031125 2.112860875 0.1171529226
253 30 -344.8834516 -345.164602 0.009371679395 3.314987486 1.765832199 0.1576958867
254 30 -346.9668291 -346.593523 0.01244353772 1.327935534 0.01148867129 0.08670065173
255 30 -346.7938009 -346.396186 0.0132538312 1.743989431 0.9954683928 0.09783463272
256 30 -345.0939055 -345.319406 0.007516682493 3.756566848 1.772040852 0.1806000975
257 30 -345.6468551 -345.594794 0.001735368706 3.432645848 1.516014157 0.1670589872
258 30 -346.2843474 -345.98566 0.009956245535 2.70956355 1.406252265 0.1356658485
259 30 -345.7058793 -345.383994 0.01072951148 2.464665654 0.963574308 0.1338994198
260 30 -346.9664564 -346.582564 0.01279641292 1.328706417 0.0126740587 0.08670344935
261 30 -345.3305432 -345.452139 0.004053194932 4.515828747 2.787719406 0.1519418932
262 30 -346.966836 -346.593523 0.01244376542 1.327919804 0.01148834 0.08669988204
263 30 -345.5935851 -345.281949 0.01038786975 2.922665553 1.873142686 0.1300383725
264 30 -346.157169 -345.928661 0.007616932966 3.42803556 2.100874472 0.1330089568
265 30 -344.6836135 -345.111657 0.01426811668 4.878136445 3.358068319 0.1517605659
266 30 -346.8140968 -346.367123 0.01489912595 1.700448289 1.335797131 0.1014030448
267 30 -346.9664062 -346.582565 0.01279470818 1.32869539 0.01254743735 0.08670444021
268 30 -344.5284456 -344.91356 0.0128371469 4.306797384 3.441834403 0.1293440407
269 30 -346.3471174 -345.836703 0.01701381173 2.177883948 1.608769148 0.1178087927
270 30 -344.9135302 -344.984307 0.002359225747 3.517317789 2.542628782 0.1220929661
271 30 -346.7846048 -346.393931 0.01302245885 1.941770223 1.211680725 0.09898842711
250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019
251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808
252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224
253 30 -344.8834516 -345.164602 0.009371679669 3.314987489 1.765832199 0.1576958872
254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177
255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277
256 30 -345.0939055 -345.319406 0.007516682785 3.756566851 1.772040852 0.1806000978
257 30 -345.6468551 -345.594794 0.00173536844 3.432645857 1.516014157 0.1670589876
258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489
259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942
260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939
261 30 -345.3305431 -345.452139 0.004053195139 4.515828739 2.787719406 0.1519418929
262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209
263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724
264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569
265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605655
266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448
267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025
268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404
269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924
270 30 -344.9135302 -344.984307 0.002359225817 3.517317775 2.542628782 0.122092966
271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1104.74829 -1105.601723 0.008534329527 31.13590647 31.39853886 0.5826598147
273 100 -1099.007356 -1099.673012 0.0066565578 34.30763543 32.03167218 0.6355970483
274 100 -1123.744375 -1121.31506 0.02429315292 23.69463263 20.81076453 0.4843518844
272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142
273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492
274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9941674 -279.911828 0.003430809204 0.2809230256 0.002753093533 0.01155715983
276 48 -551.0953781 -555.359452 0.08883487273 6.541312703 0.003020630398 0.1949601978
277 40 -458.209131 -459.216162 0.02517577418 5.605061401 5.0461364 0.1098503633
278 40 -459.8554229 -461.144076 0.03221632791 2.691145801 0.005582740008 0.08174929968
279 24 -279.8970746 -279.635146 0.0109136908 1.238573471 1.288799837 0.00864438359
280 30 -346.9668295 -346.592525 0.01247681782 1.327934746 0.008446203407 0.08664452129
281 30 -345.8871537 -345.744506 0.004754922064 3.992236538 3.124961367 0.08594721613
275 24 -279.9941674 -279.911828 0.003430809358 0.2809230273 0.002753093533 0.01155715982
276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982
277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638
278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.08174930001
279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713
280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133
281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46788051 -66.990732 0.06535643582 6.057269679e-15 0 1.08814144e-15
283 8 -72.67646146 -72.957807 0.03516819262 1.49653246e-14 0 2.12575906e-15
284 8 -94.20621366 -94.145745 0.007558582558 1.690390922e-14 0 2.283648507e-15
285 8 -94.43981933 -94.554682 0.01435783333 5.511032744e-15 0 8.908843469e-16
286 8 -79.39814886 -79.438363 0.005026767453 2.227205992e-14 0 3.910934077e-15
287 8 -69.38946963 -69.627817 0.02979342167 4.633723718e-15 0 8.560137552e-16
288 8 -83.05531805 -82.604907 0.05630138139 6.071592633e-15 0 1.057169398e-15
289 8 14.36690687 14.89048 0.06544664101 4.596791613e-14 0 8.10493527e-15
290 8 -94.13472519 -94.367599 0.02910922629 9.390270243e-15 0 1.466473868e-15
291 8 -89.38757156 -89.248227 0.01741807019 7.997760994e-15 0 1.303861533e-15
292 8 -87.49741164 -87.211997 0.03567683057 7.156063823e-15 0 1.122366089e-15
293 8 -93.42285178 -93.66897 0.03076477717 2.663804413e-15 0 4.330517732e-16
294 8 -8.051873231 -7.989166 0.007838403922 7.579466232e-14 0 1.123958963e-14
295 8 -85.3779751 -84.982834 0.04939263779 2.382421502e-15 0 3.674722563e-16
296 8 -92.37490481 -92.536373 0.02018352409 1.428724363e-14 0 2.30559206e-15
297 8 -26.56925158 -26.77612 0.02585855278 1.034476888e-13 0 1.610535502e-14
298 8 -77.90929192 -77.544107 0.04564811454 3.20701921e-15 0 5.532683686e-16
299 8 -80.55632181 -80.114217 0.05526310123 6.42481766e-15 0 9.159339953e-16
300 8 -41.83202596 -42.143041 0.0388768804 5.954009009e-14 0 9.80060803e-15
301 8 -91.02235339 -91.040671 0.00228970109 7.591454572e-15 0 1.222329529e-15
302 8 -84.76781055 -84.499231 0.03357244406 3.313148845e-14 0 6.116526556e-15
303 8 -60.71236155 -61.825173 0.1391014316 1.209915349e-14 0 2.343033175e-15
304 8 -91.5794594 -91.156873 0.05282330056 3.778078377e-15 0 6.054907733e-16
305 8 -54.28408458 -54.658744 0.04683242805 8.946701467e-14 0 1.59030249e-14
306 8 -72.29317828 -72.277255 0.001990409414 1.611086546e-15 0 2.696049402e-16
307 8 -75.14428628 -74.923334 0.02761903557 5.435648062e-15 0 1.006925663e-15
308 8 -64.41647714 -64.798066 0.04769860736 9.996876512e-15 0 1.550553667e-15
309 8 -93.29905733 -93.048342 0.0313394163 1.124272826e-14 0 1.789739536e-15
310 8 -63.56375833 -64.38702 0.1029077086 3.673667976e-15 0 5.832917338e-16
311 8 -88.81067445 -88.352871 0.05722543137 1.392545098e-14 0 2.399158707e-15
282 8 -66.46788051 -66.990732 0.06535643627 9.752469663e-15 0 1.665479097e-15
283 8 -72.67646146 -72.957807 0.03516819273 2.586146435e-14 0 4.592824963e-15
284 8 -94.20621366 -94.145745 0.00755858243 1.888003685e-14 0 2.536262854e-15
285 8 -94.43981933 -94.554682 0.01435783313 5.386472433e-15 0 7.930900378e-16
286 8 -79.39814886 -79.438363 0.005026767697 2.732255702e-14 0 4.777139332e-15
287 8 -69.38946962 -69.627817 0.02979342197 4.097415198e-15 0 6.093939011e-16
288 8 -83.05531805 -82.604907 0.05630138147 5.707505975e-15 0 9.444123724e-16
289 8 14.36690687 14.89048 0.0654466408 4.4225873e-14 0 6.966360359e-15
290 8 -94.13472519 -94.367599 0.02910922586 1.366361161e-14 0 1.887762444e-15
291 8 -89.38757156 -89.248227 0.01741807051 7.77370779e-15 0 1.130389185e-15
292 8 -87.49741165 -87.211997 0.03567683079 6.822093797e-15 0 9.11308066e-16
293 8 -93.42285179 -93.66897 0.03076477666 2.411445427e-15 0 4.058488494e-16
294 8 -8.05187323 -7.989166 0.007838403786 7.012640574e-14 0 1.102472786e-14
295 8 -85.3779751 -84.982834 0.04939263793 2.716993442e-15 0 4.647613313e-16
296 8 -92.37490481 -92.536373 0.0201835236 1.315958485e-14 0 1.882608652e-15
297 8 -26.56925158 -26.77612 0.02585855302 5.079538464e-14 0 8.697279448e-15
298 8 -77.90929192 -77.544107 0.04564811452 4.172342826e-15 0 7.131159089e-16
299 8 -80.55632181 -80.114217 0.05526310126 7.985686614e-15 0 1.195874996e-15
300 8 -41.83202596 -42.143041 0.03887688062 4.657987766e-14 0 8.540891409e-15
301 8 -91.02235339 -91.040671 0.002289700674 5.29233855e-15 0 8.086702604e-16
302 8 -84.76781055 -84.499231 0.03357244376 3.520461367e-14 0 6.70250169e-15
303 8 -60.71236154 -61.825173 0.1391014324 7.011275997e-15 0 1.104512893e-15
304 8 -91.5794594 -91.156873 0.05282330009 3.722647197e-15 0 6.096739866e-16
305 8 -54.28408457 -54.658744 0.04683242815 1.027218023e-13 0 1.699815447e-14
306 8 -72.29317827 -72.277255 0.00199040924 2.147214247e-15 0 3.631173776e-16
307 8 -75.14428628 -74.923334 0.02761903549 4.875315485e-15 0 8.058016421e-16
308 8 -64.41647714 -64.798066 0.04769860741 8.515566542e-15 0 1.300175245e-15
309 8 -93.29905733 -93.048342 0.03133941583 1.392455458e-14 0 1.75636545e-15
310 8 -63.56375833 -64.38702 0.1029077093 3.169925692e-15 0 4.425351867e-16
311 8 -88.81067445 -88.352871 0.05722543104 1.824573667e-14 0 3.223116218e-15
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.38936242 -16.763625 0.1871312905 5.424777373e-16 0 1.572815952e-16
313 2 16.19675432 16.314145 0.05869533785 4.372137774e-14 0 1.622197747e-14
314 2 -21.24238574 -21.209071 0.01665736958 1.16110735e-15 0 3.330708051e-16
315 2 -15.80560502 -15.780524 0.01254051053 1.420388091e-14 0 5.205579891e-15
316 2 -19.05526775 -19.002205 0.02653137293 3.169145488e-15 0 1.098976121e-15
317 2 -22.67434567 -22.620568 0.02688883641 1.683622194e-15 0 6.106226635e-16
318 2 4.043110487 4.096885 0.02688725633 1.809041237e-14 0 5.718805059e-15
319 2 56.2105911 56.26276 0.02608445231 1.140356848e-13 0 4.003270606e-14
320 2 -22.55797904 -22.585113 0.01356697879 6.022384305e-15 0 2.414735079e-15
321 2 -21.75972417 -21.795501 0.01788841584 1.23442123e-15 0 4.163336342e-16
322 2 33.30678917 33.110078 0.09835558506 3.94162213e-14 0 1.461273232e-14
323 2 -20.82125169 -20.885998 0.03237315586 6.093597404e-16 0 1.942890293e-16
324 2 -23.55239721 -23.601336 0.02446939279 2.271190967e-15 0 7.326089605e-16
325 2 -23.17147126 -23.207313 0.01792086923 9.482877211e-16 0 2.944909139e-16
326 2 -19.78146338 -19.898089 0.05831281148 6.782476854e-15 0 2.729298269e-15
327 2 -23.45038238 -23.405474 0.0224541894 1.460592871e-15 0 4.651950121e-16
328 2 -4.653232291 -4.781324 0.06404585427 4.474242964e-15 0 1.639313685e-15
329 2 -18.67517238 -18.864936 0.0948818075 9.872756175e-16 0 3.215020842e-16
330 2 -17.53439276 -17.813086 0.1393466191 9.984294363e-16 0 2.683038976e-16
331 2 -11.04889659 -11.197201 0.0741522046 7.74703266e-15 0 2.267283583e-15
332 2 -23.68489671 -23.696705 0.005904145055 1.359474355e-15 0 4.753142324e-16
312 2 -16.38936242 -16.763625 0.1871312901 8.438105833e-16 0 3.261280135e-16
313 2 16.19675433 16.314145 0.05869533665 6.012211515e-14 0 2.140301825e-14
314 2 -21.24238574 -21.209071 0.01665736942 3.105315998e-15 0 1.031580172e-15
315 2 -15.80560502 -15.780524 0.01254051028 3.075772419e-14 0 1.04682611e-14
316 2 -19.05526774 -19.002205 0.02653137193 5.049484454e-15 0 1.840167643e-15
317 2 -22.67434567 -22.620568 0.02688883674 8.42211374e-16 0 2.844946501e-16
318 2 4.04311049 4.096885 0.02688725502 1.697721462e-14 0 5.111651843e-15
319 2 56.2105911 56.26276 0.02608445186 2.167345189e-13 0 8.162180947e-14
320 2 -22.55797904 -22.585113 0.01356697915 1.62710774e-15 0 5.666763355e-16
321 2 -21.75972417 -21.795501 0.0178884163 1.403784713e-15 0 3.978299172e-16
322 2 33.30678917 33.110078 0.09835558332 4.389819223e-14 0 1.229051583e-14
323 2 -20.82125169 -20.885998 0.0323731563 1.078546098e-15 0 2.960594732e-16
324 2 -23.55239721 -23.601336 0.02446939304 1.098352585e-15 0 3.53350523e-16
325 2 -23.17147126 -23.207313 0.01792086946 1.690886327e-15 0 6.164070796e-16
326 2 -19.78146338 -19.898089 0.05831281177 3.071791199e-15 0 1.188863822e-15
327 2 -23.45038238 -23.405474 0.02245418985 1.35097431e-15 0 4.949744318e-16
328 2 -4.653232293 -4.781324 0.06404585371 8.217105136e-15 0 2.951342874e-15
329 2 -18.67517238 -18.864936 0.09488180756 5.14040454e-16 0 1.896631e-16
330 2 -17.53439276 -17.813086 0.1393466189 6.912475817e-16 0 2.521131452e-16
331 2 -11.04889659 -11.197201 0.07415220345 1.082601284e-14 0 4.046820749e-15
332 2 -23.68489671 -23.696705 0.00590414498 1.843452652e-15 0 5.315481851e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.13390888 -19.075994 0.01447871876 1.273268975e-14 0 3.188827195e-15
334 4 -35.26038882 -34.873619 0.09669245378 8.310734341e-16 0 1.752432111e-16
335 4 -43.93272346 -43.950003 0.004319884179 9.979802493e-16 0 2.408374426e-16
336 4 -41.03733831 -40.991909 0.01135732777 4.062656018e-15 0 1.063602331e-15
337 4 -43.4228254 -43.453929 0.007775899238 4.933391891e-15 0 1.217897853e-15
338 4 -42.67289279 -42.686077 0.00329605328 2.42997819e-15 0 6.737955101e-16
339 4 -33.58842758 -33.224653 0.09094364569 1.072616152e-15 0 2.181414771e-16
340 4 -27.01189372 -26.862709 0.03729618125 6.448905996e-15 0 1.498173376e-15
341 4 -25.59030438 -25.519883 0.0176053459 2.724178728e-16 0 7.300294628e-17
342 4 3.441093754 3.463071 0.00549431157 1.979296121e-14 0 4.91446709e-15
343 4 -31.9073245 -31.59595 0.07784362414 6.405429732e-16 0 1.804112415e-16
344 4 -45.06068744 -45.100466 0.009944641126 3.191958128e-15 0 6.849575526e-16
345 4 -46.03981427 -46.052258 0.003110932539 1.935938964e-15 0 4.672188562e-16
346 4 -30.24326213 -30.001189 0.06051828244 1.313827442e-15 0 3.176712365e-16
347 4 -22.957351 -22.8504 0.02673775051 6.529937899e-16 0 1.341519488e-16
348 4 -9.130654754 -9.164691 0.0085090615 1.130373821e-14 0 2.863685128e-15
349 4 -24.21746226 -24.150343 0.01677981464 9.737996585e-16 0 2.064320936e-16
350 4 -46.44761241 -46.426795 0.005204351752 1.56763727e-15 0 3.978299172e-16
351 4 -28.62111495 -28.451145 0.04249248789 6.40882008e-15 0 1.817556522e-15
352 4 40.31615798 40.341566 0.006352005877 3.315916231e-14 0 7.384887244e-15
353 4 19.51151427 19.617912 0.0265994317 3.917346531e-14 0 8.962390166e-15
354 4 -27.06356399 -26.954384 0.02729499709 1.612930925e-15 0 4.203813223e-16
355 4 -46.3678929 -46.323696 0.01104922418 1.715240678e-15 0 4.232725281e-16
356 4 -45.87221055 -45.828947 0.0108158872 2.685038148e-15 0 6.649773325e-16
357 4 -38.47076405 -38.16029 0.07761851257 1.302073781e-15 0 3.38849319e-16
358 4 -33.06813794 -32.919741 0.03709923582 6.640920241e-15 0 1.428544782e-15
359 4 -41.34431996 -41.272675 0.01791123884 5.54422184e-15 0 1.493061588e-15
360 4 -39.95757678 -39.753322 0.05106369477 1.24774208e-15 0 2.938680027e-16
361 4 -37.66252943 -37.547435 0.02877360765 3.335165816e-15 0 7.727470284e-16
362 4 -36.89659258 -36.52595 0.09266064604 9.861426167e-16 0 2.36066953e-16
363 4 -45.03250721 -45.016087 0.004105053609 1.990177715e-15 0 4.923723466e-16
333 4 -19.13390887 -19.075994 0.01447871809 1.517335469e-14 0 3.900232098e-15
334 4 -35.26038882 -34.873619 0.0966924543 3.754176171e-16 0 8.829019691e-17
335 4 -43.93272346 -43.950003 0.004319884817 1.957527644e-15 0 4.836987292e-16
336 4 -41.03733831 -40.991909 0.01135732773 2.229474894e-15 0 5.093220406e-16
337 4 -43.4228254 -43.453929 0.00777589967 2.787997321e-14 0 8.011425939e-15
338 4 -42.67289278 -42.686077 0.003296054 9.84568285e-16 0 2.229119667e-16
339 4 -33.58842759 -33.224653 0.09094364633 5.773580884e-16 0 1.303933813e-16
340 4 -27.01189372 -26.862709 0.03729618105 5.151726288e-15 0 1.109453787e-15
341 4 -25.59030438 -25.519883 0.01760534598 2.863765244e-16 0 7.531591092e-17
342 4 3.441093749 3.463071 0.005494312716 2.696629063e-14 0 6.828072631e-15
343 4 -31.9073245 -31.59595 0.07784362479 8.890859753e-16 0 1.682681772e-16
344 4 -45.06068744 -45.100466 0.009944641012 1.71159984e-15 0 3.996665291e-16
345 4 -46.03981427 -46.052258 0.0031109323 1.705627547e-15 0 4.273202162e-16
346 4 -30.24326213 -30.001189 0.06051828302 8.403226845e-16 0 2.104797818e-16
347 4 -22.957351 -22.8504 0.02673775024 6.125121657e-16 0 1.416690839e-16
348 4 -9.130654755 -9.164691 0.008509061334 1.894766019e-14 0 4.742914684e-15
349 4 -24.21746226 -24.150343 0.01677981454 1.777054657e-16 0 4.452456922e-17
350 4 -46.44761241 -46.426795 0.005204351765 2.043289244e-15 0 5.31981866e-16
351 4 -28.62111495 -28.451145 0.04249248833 8.802221276e-15 0 2.537755885e-15
352 4 40.31615798 40.341566 0.006352005141 2.120221165e-14 0 5.59689556e-15
353 4 19.51151427 19.617912 0.02659943252 6.461385682e-14 0 1.647388493e-14
354 4 -27.06356399 -26.954384 0.02729499736 3.089999778e-16 0 7.849623729e-17
355 4 -46.3678929 -46.323696 0.01104922394 2.195905041e-15 0 5.105869431e-16
356 4 -45.87221055 -45.828947 0.01081588677 1.843344298e-15 0 4.174901166e-16
357 4 -38.47076405 -38.16029 0.0776185126 2.683812325e-15 0 6.998163623e-16
358 4 -33.06813795 -32.919741 0.03709923634 1.577584492e-14 0 4.412991963e-15
359 4 -41.34431995 -41.272675 0.01791123821 2.234618078e-15 0 5.98499928e-16
360 4 -39.95757678 -39.753322 0.05106369446 1.172665551e-15 0 2.900618248e-16
361 4 -37.66252943 -37.547435 0.02877360828 6.430065721e-15 0 1.652468671e-15
362 4 -36.89659259 -36.52595 0.09266064636 3.213653781e-15 0 8.769027171e-16
363 4 -45.03250721 -45.016087 0.004105053074 1.112789617e-15 0 2.434395278e-16

26
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1
View File

@ -94,20 +94,20 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011367 0.011414 0.113218 0.141489
Displaced_BCC.xyz 9 486 0.012103 0.013935 0.240349 0.311833
Displaced_FCC.xyz 9 432 0.001415 0.001561 0.082868 0.104031
Elastic_BCC.xyz 100 200 0.004496 0.004824 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002799 0.002859 0.000147 0.000208
GSF_110.xyz 22 528 0.005789 0.006872 0.047305 0.097753
GSF_112.xyz 22 660 0.010574 0.011541 0.123317 0.191080
Liquid.xyz 3 300 0.013246 0.015399 0.567179 0.757186
Surface.xyz 7 236 0.025384 0.037577 0.096037 0.295187
Volume_A15.xyz 30 240 0.039263 0.048657 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049768 0.067660 0.000000 0.000000
Volume_FCC.xyz 31 124 0.029980 0.041697 0.000000 0.000000
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012901 0.025804 0.122412 0.259831
All files 363 4224 0.012917 0.025797 0.122473 0.260052
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

28
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4
View File

@ -94,21 +94,21 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011367 0.011414 0.113218 0.141489
Displaced_BCC.xyz 9 486 0.012103 0.013935 0.240349 0.311833
Displaced_FCC.xyz 9 432 0.001415 0.001561 0.082868 0.104031
Elastic_BCC.xyz 100 200 0.004496 0.004824 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002799 0.002859 0.000147 0.000208
GSF_110.xyz 22 528 0.005789 0.006872 0.047305 0.097753
GSF_112.xyz 22 660 0.010574 0.011541 0.123317 0.191080
Liquid.xyz 3 300 0.013246 0.015399 0.567179 0.757186
Surface.xyz 7 236 0.025384 0.037577 0.096037 0.295187
Volume_A15.xyz 30 240 0.039263 0.048657 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049768 0.067660 0.000000 0.000000
Volume_FCC.xyz 31 124 0.029980 0.041697 0.000000 0.000000
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012901 0.025804 0.122412 0.259831
All files 363 4224 0.012917 0.025797 0.122473 0.260052
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:01
Total wall time: 0:00:00

40
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841663 0 -11.803187 -15932.591
10 296.91628 -11.841267 0 -11.803187 -15691.074
20 287.83196 -11.840102 0 -11.803187 -14982.728
30 273.24816 -11.838231 0 -11.803187 -13854.078
40 253.9759 -11.83576 0 -11.803187 -12377.181
50 231.08957 -11.832824 0 -11.803187 -10642.643
60 205.86327 -11.829589 0 -11.803187 -8751.1586
70 179.69223 -11.826232 0 -11.803187 -6804.6274
80 154.00272 -11.822938 0 -11.803187 -4898.0969
90 130.15562 -11.819879 0 -11.803187 -3113.551
100 109.35031 -11.817211 0 -11.803187 -1516.0292
Loop time of 1.54901 on 1 procs for 100 steps with 128 atoms
0 300 -11.841512 0 -11.803037 -15933.622
10 296.91721 -11.841117 0 -11.803037 -15691.904
20 287.83555 -11.839952 0 -11.803037 -14982.977
30 273.25574 -11.838082 0 -11.803037 -13853.44
40 253.98821 -11.835611 0 -11.803037 -12375.459
50 231.10664 -11.832676 0 -11.803037 -10639.774
60 205.8844 -11.829441 0 -11.803037 -8747.2222
70 179.71599 -11.826085 0 -11.803037 -6799.8371
80 154.02711 -11.822791 0 -11.803037 -4892.7805
90 130.17821 -11.819732 0 -11.803036 -3108.1226
100 109.36842 -11.817063 0 -11.803036 -1510.9592
Loop time of 2.21355 on 1 procs for 100 steps with 128 atoms
Performance: 2.789 ns/day, 8.606 hours/ns, 64.557 timesteps/s, 8.263 katom-step/s
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1.952 ns/day, 12.298 hours/ns, 45.176 timesteps/s, 5.783 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5472 | 1.5472 | 1.5472 | 0.0 | 99.88
Pair | 2.2126 | 2.2126 | 2.2126 | 0.0 | 99.96
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00056946 | 0.00056946 | 0.00056946 | 0.0 | 0.04
Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02
Modify | 0.0004159 | 0.0004159 | 0.0004159 | 0.0 | 0.03
Other | | 0.0005638 | | | 0.04
Comm | 0.00039011 | 0.00039011 | 0.00039011 | 0.0 | 0.02
Output | 0.00018205 | 0.00018205 | 0.00018205 | 0.0 | 0.01
Modify | 0.00014707 | 0.00014707 | 0.00014707 | 0.0 | 0.01
Other | | 0.0002439 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -140,4 +140,4 @@ Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
Total wall time: 0:00:02

58
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4
View File

@ -30,7 +30,7 @@ region box block 0 4 0 4 0 ${nz}
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 1 by 1 MPI processor grid
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
@ -97,42 +97,42 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841663 0 -11.803187 -15932.591
10 296.91628 -11.841267 0 -11.803187 -15691.074
20 287.83196 -11.840102 0 -11.803187 -14982.728
30 273.24816 -11.838231 0 -11.803187 -13854.078
40 253.9759 -11.83576 0 -11.803187 -12377.181
50 231.08957 -11.832824 0 -11.803187 -10642.643
60 205.86327 -11.829589 0 -11.803187 -8751.1586
70 179.69223 -11.826232 0 -11.803187 -6804.6274
80 154.00272 -11.822938 0 -11.803187 -4898.0969
90 130.15562 -11.819879 0 -11.803187 -3113.551
100 109.35031 -11.817211 0 -11.803187 -1516.0292
Loop time of 1.54901 on 1 procs for 100 steps with 128 atoms
0 300 -11.841512 0 -11.803037 -15933.622
10 296.91721 -11.841117 0 -11.803037 -15691.904
20 287.83555 -11.839952 0 -11.803037 -14982.977
30 273.25574 -11.838082 0 -11.803037 -13853.44
40 253.98821 -11.835611 0 -11.803037 -12375.459
50 231.10664 -11.832676 0 -11.803037 -10639.774
60 205.8844 -11.829441 0 -11.803037 -8747.2222
70 179.71599 -11.826085 0 -11.803037 -6799.8371
80 154.02711 -11.822791 0 -11.803037 -4892.7805
90 130.17821 -11.819732 0 -11.803036 -3108.1226
100 109.36842 -11.817063 0 -11.803036 -1510.9592
Loop time of 0.638221 on 4 procs for 100 steps with 128 atoms
Performance: 2.789 ns/day, 8.606 hours/ns, 64.557 timesteps/s, 8.263 katom-step/s
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 6.769 ns/day, 3.546 hours/ns, 156.686 timesteps/s, 20.056 katom-step/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5472 | 1.5472 | 1.5472 | 0.0 | 99.88
Pair | 0.59009 | 0.60345 | 0.61657 | 1.3 | 94.55
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00056946 | 0.00056946 | 0.00056946 | 0.0 | 0.04
Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02
Modify | 0.0004159 | 0.0004159 | 0.0004159 | 0.0 | 0.03
Other | | 0.0005638 | | | 0.04
Comm | 0.020708 | 0.033858 | 0.047324 | 5.5 | 5.31
Output | 0.00021209 | 0.00022669 | 0.00026379 | 0.0 | 0.04
Modify | 0.00012321 | 0.00012709 | 0.00013646 | 0.0 | 0.02
Other | | 0.00056 | | | 0.09
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 727 ave 727 max 727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 431 ave 431 max 431 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 7424 ave 7424 max 7424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1856 ave 1856 max 1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7424
Ave neighs/atom = 58
@ -140,4 +140,4 @@ Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
Total wall time: 0:00:00