diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 9af4c6dbf5..95c4876fd5 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,33 +1,33 @@ POD_coefficients: 32 --4.443926 +-4.44393 4.25078 --2.317635 --3.922128 +-2.31764 +-3.92213 0.83912 --0.798415 -0.263789 --21.611636 --15.666045 --39.299448 -8.134479 +-0.79841 +0.26379 +-21.61164 +-15.66605 +-39.29945 +8.13448 -42.61896 -2.838967 -3.786086 -5.330253 -0.068459 -2.964141 -0.093199 --0.186874 +2.83897 +3.78609 +5.33025 +0.06846 +2.96414 +0.0932 +-0.18687 -0.24054 --0.167102 -0.538803 +-0.1671 +0.5388 0.02234 --0.001684 -0.024819 --0.005126 -0.076934 --0.058872 +-0.00168 +0.02482 +-0.00513 +0.07693 +-0.05887 -0.0553 --0.126491 -0.117292 -0.002696 +-0.12649 +0.11729 +0.0027 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 018cdf2955..cf6d98e281 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 1 64 -753.4395197 -754.220443 0.01220192717 7.735917764 8.398670477 0.1147154979 - 2 64 -752.9898639 -753.865255 0.01367798519 8.849193611 9.134430545 0.1287099222 - 3 64 -753.3213353 -754.0221 0.01094944845 8.322442219 9.017261102 0.1154369899 - 4 64 -753.5960298 -754.279613 0.01068098743 7.708627944 8.381725092 0.1057756981 - 5 64 -753.0530271 -753.777209 0.01131534266 8.902147994 9.478314477 0.1190328976 - 6 64 -753.3497465 -754.048643 0.01092025803 7.810224776 8.465317938 0.112742452 - 7 64 -753.6495656 -754.317603 0.01043808431 7.444800585 8.127690491 0.102268941 - 8 64 -753.3280175 -753.969161 0.01001786793 8.529195665 9.425464952 0.1063734619 - 9 64 -753.3956476 -754.141988 0.01166156859 8.169912457 8.821346913 0.1139584758 + 1 64 -753.4363763 -754.220443 0.01225104241 7.736074466 8.398670477 0.1147089857 + 2 64 -752.9867154 -753.865255 0.01372718098 8.84935292 9.134430545 0.1287042287 + 3 64 -753.3181871 -754.0221 0.01099863906 8.322611231 9.017261102 0.115430297 + 4 64 -753.5928861 -754.279613 0.01073010728 7.708788918 8.381725092 0.105770815 + 5 64 -753.0498809 -753.777209 0.01136450134 8.902310721 9.478314477 0.1190277745 + 6 64 -753.346601 -754.048643 0.01096940651 7.810377726 8.465317938 0.1127370939 + 7 64 -753.6464225 -754.317603 0.01048719607 7.444955414 8.127690491 0.1022631531 + 8 64 -753.324871 -753.969161 0.01006703108 8.52937359 9.425464952 0.1063661025 + 9 64 -753.3925046 -754.141988 0.01171067812 8.170072438 8.821346913 0.1139529987 # Displaced_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 10 54 -631.7261698 -631.019667 0.01308338496 15.43138395 16.625876 0.2644449236 - 11 54 -632.2723201 -631.719595 0.01023565003 14.5202304 15.58666626 0.2234298446 - 12 54 -631.9439351 -631.386255 0.01032740855 15.21474649 15.92378883 0.2259664644 - 13 54 -633.0720729 -632.575826 0.009189757728 13.38722158 14.55977162 0.2046866997 - 14 54 -630.8940324 -630.450212 0.008218896431 16.55209341 16.96340726 0.2363414802 - 15 54 -632.0725658 -631.669379 0.007466423102 15.24354696 16.05757315 0.2277559936 - 16 54 -632.8031841 -632.431277 0.006887169147 14.21146818 14.69810718 0.2025144624 - 17 54 -631.680748 -630.960068 0.0133459252 14.71234511 15.99073148 0.2281501834 - 18 54 -625.0390162 -623.378198 0.03075589206 23.40215688 24.67640432 0.3498686059 + 10 54 -631.7226788 -631.019667 0.01301873788 15.43151224 16.625876 0.2644421514 + 11 54 -632.2688401 -631.719595 0.01017120506 14.52033148 15.58666626 0.223427771 + 12 54 -631.9404505 -631.386255 0.01026288026 15.21486736 15.92378883 0.2259633311 + 13 54 -633.0685916 -632.575826 0.009125289789 13.38732336 14.55977162 0.2046833339 + 14 54 -630.8905396 -630.450212 0.00815421491 16.55222659 16.96340726 0.2363410649 + 15 54 -632.0690928 -631.669379 0.007402108206 15.24364007 16.05757315 0.227754642 + 16 54 -632.7996994 -632.431277 0.006822636886 14.21158446 14.69810718 0.2025123264 + 17 54 -631.6772591 -630.960068 0.01328131674 14.7124613 15.99073148 0.2281475727 + 18 54 -625.0354794 -623.378198 0.03069039683 23.40233291 24.67640432 0.349866149 # Displaced_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9703989 -555.899463 0.001477831283 6.076737992 6.084617063 0.07097248547 - 20 48 -555.9518662 -555.922478 0.0006122551265 6.27682329 6.297071211 0.093040447 - 21 48 -555.8357511 -555.800269 0.000739210826 6.149388474 6.021098636 0.0815686259 - 22 48 -556.265128 -556.196151 0.001437020265 5.061985042 5.127955094 0.08671701082 - 23 48 -555.6285467 -555.488929 0.002908701807 6.842706732 7.050223459 0.08140865152 - 24 48 -556.1101174 -556.027926 0.001712320891 5.657600311 5.611881174 0.07972161991 - 25 48 -556.0591086 -555.968399 0.001889783822 5.87653196 5.979217189 0.07481361625 - 26 48 -556.0092723 -556.047132 0.0007887441412 5.749752142 5.544452585 0.08230786509 - 27 48 -555.8262552 -555.747848 0.00163348234 6.360739948 6.47892568 0.09531909796 + 19 48 -555.9672245 -555.899463 0.001411697939 6.076703938 6.084617063 0.07096718832 + 20 48 -555.9486911 -555.922478 0.0005461060587 6.276799562 6.297071211 0.09303412425 + 21 48 -555.8325736 -555.800269 0.0006730132329 6.149372029 6.021098636 0.08156313063 + 22 48 -556.26195 -556.196151 0.001370812479 5.061977285 5.127955094 0.08671029328 + 23 48 -555.6253611 -555.488929 0.002842335788 6.842715679 7.050223459 0.0814031142 + 24 48 -556.1069377 -556.027926 0.001646078039 5.657585198 5.611881174 0.07971591151 + 25 48 -556.0559313 -555.968399 0.001823590546 5.876506138 5.979217189 0.0748086465 + 26 48 -556.0061027 -556.047132 0.0008547772673 5.749712843 5.544452585 0.08230153783 + 27 48 -555.8230735 -555.747848 0.001567198835 6.360748524 6.47892568 0.09531190453 # Elastic_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.68357008 -23.689367 0.002898462261 0.0006476695808 0.0006222748589 7.473325142e-06 - 29 2 -23.68285091 -23.689888 0.003518544934 0.0006432766698 0.0006166052222 7.127244036e-06 - 30 2 -23.68297227 -23.689996 0.003511864368 0.0009101933178 0.0008810425642 1.137181954e-05 - 31 2 -23.68111846 -23.690957 0.004919268618 1.042566838e-06 0 4.159518448e-07 - 32 2 -23.67923675 -23.690521 0.005642123482 0.0006251583319 0.0005982273815 7.343384127e-06 - 33 2 -23.67789429 -23.69038 0.006242854931 0.0006209555281 0.0005925723585 7.867648595e-06 - 34 2 -23.6841901 -23.689202 0.002505949103 0.0006510538339 0.0006279363025 6.902961306e-06 - 35 2 -23.6817339 -23.690482 0.004374051849 0.0009007686544 0.0008640138888 1.28303363e-05 - 36 2 -23.68304809 -23.689902 0.003426956977 0.000642280835 0.0006152154094 8.366915387e-06 - 37 2 -23.68067677 -23.690563 0.004943114549 0.0006308866948 0.0006038725031 7.233826489e-06 - 38 2 -23.68341358 -23.690207 0.003396710976 0.001116385831 0.00107369735 1.742924023e-05 - 39 2 -23.68372973 -23.689285 0.002777636278 0.000920186227 0.000890013483 1.081395137e-05 - 40 2 -23.68347999 -23.689768 0.003144003568 0.001118469888 0.001080249045 1.561300111e-05 - 41 2 -23.68227995 -23.68968 0.003700025468 0.0009056812782 0.0008680034562 1.294250711e-05 - 42 2 -23.68263492 -23.690074 0.003719541184 0.001434314422 0.001373818765 2.364347795e-05 - 43 2 -23.68473084 -23.688108 0.001688580762 0.0006578009952 0.0006336134468 7.710645761e-06 - 44 2 -23.68408896 -23.689241 0.002576019547 0.0009210097897 0.0008880101351 1.143763791e-05 - 45 2 -23.68388368 -23.68952 0.002818158541 0.000916749582 0.0008860011287 1.070604414e-05 - 46 2 -23.68528295 -23.686278 0.0004975230071 0.0006658878027 0.0006406777661 8.368684534e-06 - 47 2 -23.67633289 -23.690097 0.006882053616 0.0008723089448 0.0008410160522 1.077034704e-05 - 48 2 -23.67839042 -23.690811 0.006210289454 0.0008799694949 0.0008500070588 1.056389675e-05 - 49 2 -23.67985459 -23.690266 0.005205706375 0.001090221372 0.001044322747 1.874691966e-05 - 50 2 -23.68213524 -23.690597 0.004230880195 0.001104090046 0.001050833003 2.174274078e-05 - 51 2 -23.68054277 -23.690673 0.005065113276 0.000630184524 0.0006038907186 7.629961814e-06 - 52 2 -23.68189335 -23.690551 0.004328825746 0.0009009023115 0.0008590064028 1.44079898e-05 - 53 2 -23.68195334 -23.690693 0.004369829751 0.0008999867308 0.0008590110593 1.470672156e-05 - 54 2 -23.68101045 -23.69021 0.004599775338 0.0008986022063 0.0008730051546 9.195788006e-06 - 55 2 -23.684302 -23.688943 0.002320497965 0.0009218661318 0.0008800306813 1.57511044e-05 - 56 2 -23.6784622 -23.690136 0.00583689819 0.0006229286326 0.000593996633 8.165135387e-06 - 57 2 -23.6849788 -23.687444 0.001232601938 0.0009334488913 0.000903059245 1.245990111e-05 - 58 2 -23.68366974 -23.689801 0.003065631315 0.0009146894241 0.0008740011442 1.379092579e-05 - 59 2 -23.68152263 -23.690408 0.004442685267 8.676775364e-07 0 3.240683101e-07 - 60 2 -23.68119667 -23.690362 0.004582665959 0.0006335690406 0.0006067503605 9.151772751e-06 - 61 2 -23.67233298 -23.688881 0.008274012207 0.0008552037748 0.0008250054545 1.060322841e-05 - 62 2 -23.67917401 -23.690515 0.005670493015 0.001532435024 0.001475779794 2.030017761e-05 - 63 2 -23.67790624 -23.690551 0.006322381902 0.0006218065113 0.0005996599036 7.059500028e-06 - 64 2 -23.68320143 -23.689487 0.003142785942 0.0006460138038 0.0006194384554 7.3066601e-06 - 65 2 -23.68344398 -23.68986 0.003208010974 0.0009128394485 0.0008860124153 1.006356888e-05 - 66 2 -23.68381555 -23.689288 0.002736226772 0.001450142714 0.001396479144 1.634616893e-05 - 67 2 -23.67704651 -23.690457 0.006705245701 0.0006177100227 0.0005939831647 6.846388179e-06 - 68 2 -23.67556685 -23.689792 0.007112574278 0.0008684329315 0.0008340587509 1.37088535e-05 - 69 2 -23.67587842 -23.690006 0.007063788948 0.0006135950521 0.0005897694465 7.837917974e-06 - 70 2 -23.67777852 -23.690571 0.006396241453 0.000619750431 0.0005939781141 7.168391911e-06 - 71 2 -23.68273866 -23.690213 0.003737167855 0.001110555197 0.001084315452 1.071558465e-05 - 72 2 -23.67874545 -23.690617 0.005935773374 0.0006240191924 0.0006024682564 6.387330916e-06 - 73 2 -23.68235401 -23.689761 0.003703492554 0.0009081461437 0.0008790688255 1.176637876e-05 - 74 2 -23.67677212 -23.69027 0.006748940142 7.176920437e-07 0 2.125746053e-07 - 75 2 -23.68168543 -23.690599 0.004456782954 0.0006366118753 0.0006137752031 6.341630545e-06 - 76 2 -23.68001685 -23.69061 0.00529657559 9.682984579e-07 0 3.952493185e-07 - 77 2 -23.68012504 -23.690603 0.005238979666 0.0008909323896 0.0008590331775 1.209863893e-05 - 78 2 -23.68492593 -23.687908 0.001491032896 0.0009326798544 0.0009010105438 1.159198938e-05 - 79 2 -23.67954816 -23.690688 0.005569919364 0.0008876859514 0.0008470064935 1.373204273e-05 - 80 2 -23.68319907 -23.689988 0.003394465861 0.0006441851636 0.0006194465272 7.196266313e-06 - 81 2 -23.68325733 -23.689613 0.00317783291 0.0009115400019 0.0008740732235 1.494814351e-05 - 82 2 -23.68185203 -23.690678 0.004412983311 0.0006364083637 0.0006123757017 7.22498369e-06 - 83 2 -23.68200054 -23.69017 0.004084730757 0.0009027691188 0.0008750051428 9.384461267e-06 - 84 2 -23.68487152 -23.687892 0.001510240809 0.001140507566 0.001112070142 1.160969627e-05 - 85 2 -23.68274971 -23.690132 0.003691145347 0.0009071545764 0.000868018433 1.454440465e-05 - 86 2 -23.68021929 -23.690843 0.005311855048 0.0006294967706 0.0006081134763 5.673329153e-06 - 87 2 -23.67961852 -23.690598 0.005489738276 0.001257400116 0.001217674833 1.196271714e-05 - 88 2 -23.67873425 -23.690656 0.005960873863 0.0006241811203 0.0006024765556 6.895196197e-06 - 89 2 -23.67888855 -23.690254 0.005682727078 0.001083057007 0.001043496047 1.615570716e-05 - 90 2 -23.67965571 -23.690694 0.005519146598 0.0006263880995 0.0006010740387 7.903663433e-06 - 91 2 -23.68206287 -23.690097 0.004017066434 0.0009027581867 0.0008730234819 1.123505835e-05 - 92 2 -23.68479866 -23.688402 0.001801667827 0.0006565957526 0.000632180354 7.524799026e-06 - 93 2 -23.6842873 -23.688669 0.002190848401 0.001131884999 0.001092474256 1.608933039e-05 - 94 2 -23.68021551 -23.690538 0.005161243565 0.000890922204 0.0008610145179 1.006752543e-05 - 95 2 -23.68293933 -23.689722 0.003391332505 0.0006455669301 0.0006251287867 7.046587733e-06 - 96 2 -23.67899249 -23.690581 0.005794253989 7.440750433e-07 0 2.351669902e-07 - 97 2 -23.6841218 -23.688755 0.002316601774 0.0006510220532 0.0006251143895 8.030815585e-06 - 98 2 -23.67371744 -23.689312 0.007797282224 0.0008603713038 0.0008290597083 1.275536092e-05 - 99 2 -23.68492771 -23.687388 0.001230143224 0.001144249807 0.001120237475 9.80458648e-06 - 100 2 -23.68178479 -23.690664 0.004439603685 0.0006357555325 0.0006109402589 6.039207306e-06 - 101 2 -23.6745451 -23.68941 0.00743245014 0.0006109713115 0.0005883553348 7.479475988e-06 - 102 2 -23.68325218 -23.690035 0.003391409388 0.0009114858624 0.0008810062429 1.060062799e-05 - 103 2 -23.6758883 -23.690015 0.007063352402 0.0008691588468 0.0008450195264 9.413840007e-06 - 104 2 -23.67860026 -23.690752 0.006075868708 0.000623547953 0.0005996415596 6.797731236e-06 - 105 2 -23.68301397 -23.689825 0.003405513728 0.0009121100033 0.0008800215906 1.101745333e-05 - 106 2 -23.67880013 -23.690562 0.005880936811 0.0008835110619 0.0008560011682 9.575834821e-06 - 107 2 -23.6787822 -23.690622 0.005919900643 0.0008821096292 0.0008390017878 1.484179711e-05 - 108 2 -23.68438104 -23.688764 0.00219148243 0.0009237289761 0.0008910185183 1.209484555e-05 - 109 2 -23.68344374 -23.690011 0.003283630323 0.0006455208747 0.0006194287691 6.989147689e-06 - 110 2 -23.68479935 -23.687696 0.001448323758 0.001141798299 0.001087589996 2.213689216e-05 - 111 2 -23.67981715 -23.691019 0.005600926975 0.0008874601359 0.0008540035129 1.130883654e-05 - 112 2 -23.68443698 -23.689025 0.0022940095 6.714179984e-07 0 2.644763425e-07 - 113 2 -23.68212512 -23.689952 0.00391343916 7.375818418e-07 0 2.877103439e-07 - 114 2 -23.67939312 -23.69061 0.005608441131 0.0008858355442 0.0008580011655 9.722942033e-06 - 115 2 -23.68102987 -23.690595 0.004782566793 0.000894200007 0.0008680069124 9.371127015e-06 - 116 2 -23.67747457 -23.690231 0.006378214165 0.000618438972 0.0005925892338 8.312546169e-06 - 117 2 -23.67813423 -23.690469 0.006167385647 0.0008788054473 0.0008500294113 1.135315279e-05 - 118 2 -23.68282938 -23.690482 0.003826308869 0.0009064566494 0.0008740102974 1.179543837e-05 - 119 2 -23.6744702 -23.689613 0.007571399134 0.0008635824794 0.0008320192305 1.187387824e-05 - 120 2 -23.68505197 -23.687426 0.001187015168 0.001144006759 0.00109577735 1.970532458e-05 - 121 2 -23.68306088 -23.689562 0.003250557809 0.0006464171582 0.0006265237426 6.30185027e-06 - 122 2 -23.68138394 -23.6904 0.004508030379 4.267899969e-07 0 1.730268363e-07 - 123 2 -23.67846891 -23.690561 0.006046044304 0.000622502352 0.0005982273815 6.582525333e-06 - 124 2 -23.67295985 -23.689107 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-23.689562 0.003313828165 0.0006464241242 0.0006265237426 6.303402453e-06 + 122 2 -23.68125747 -23.6904 0.004571266333 4.26792728e-07 0 1.730279658e-07 + 123 2 -23.67834251 -23.690561 0.00610924483 0.000622509008 0.0005982273815 6.584026732e-06 + 124 2 -23.6728335 -23.689107 0.008136748164 0.0008575476469 0.0008180073349 1.391920491e-05 + 125 2 -23.68114756 -23.690145 0.004498721241 0.0008995565354 0.0008740766557 1.085458726e-05 + 126 2 -23.67768889 -23.690482 0.00639655539 0.0006205871824 0.0005939983165 8.130996575e-06 + 127 2 -23.68309335 -23.689864 0.003385322923 0.0009128996159 0.0008860124153 9.981299217e-06 # Elastic_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.44946084 -46.437936 0.002881209803 0.0007059517818 0.001265949446 0.0001575350021 - 129 4 -46.45318664 -46.438504 0.003670659634 0.0007169000961 0.001492549497 0.0002042261294 - 130 4 -46.44686229 -46.436378 0.002621072162 0.0004860988441 0.000810592376 0.000110919211 - 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-46.43773 0.003005114399 0.0006817629191 0.000926180328 7.40644939e-05 + 224 4 -46.425084 -46.416525 0.002139749166 0.0005574476832 0.0007573664899 5.998505847e-05 + 225 4 -46.45361226 -46.440293 0.003329815213 0.0006953087815 0.0007725386722 1.896371158e-05 + 226 4 -46.45254528 -46.43839 0.003538820254 0.0005074411472 0.0005612022808 1.704279336e-05 + 227 4 -46.45349242 -46.438916 0.003644105036 0.0006928217153 0.001650878554 0.0002160769809 # GSF_110.xyz config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7396582 -279.068761 0.01371261595 2.284602659 1.756353161 0.04751012859 - 229 24 -279.9016906 -279.784296 0.004891442625 0.9481113852 0.9057668891 0.02409154257 - 230 24 -279.9932456 -279.901657 0.003816190289 0.279400233 0.001565946359 0.01127830538 - 231 24 -279.6327567 -279.584238 0.002021611815 1.573379541 1.035572248 0.05514574386 - 232 24 -279.9016931 -279.784283 0.004892086247 0.9481010155 0.9056396189 0.02412051848 - 233 24 -279.1810122 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0.001570374478 0.01127768663 - 245 24 -279.9063253 -279.79264 0.004736887983 0.8363530021 0.8392614852 0.02424529253 - 246 24 -279.9932111 -279.896025 0.004049422876 0.2807294208 0.01060243293 0.01126140635 - 247 24 -278.897179 -279.206496 0.01288820655 1.389124144 0.005326518563 0.06646568615 - 248 24 -279.5892847 -279.55564 0.001401860871 1.951054177 1.4056319 0.0537282509 - 249 24 -279.9063361 -279.79264 0.004737338167 0.8363668475 0.8392625708 0.02424760417 + 228 24 -278.7382324 -279.068761 0.01377202451 2.284683406 1.756353161 0.04751224394 + 229 24 -279.9002507 -279.784296 0.004831445545 0.9481151461 0.9057668891 0.02409180554 + 230 24 -279.9918075 -279.901657 0.003756271667 0.2793784453 0.001565946359 0.01127793275 + 231 24 -279.6313187 -279.584238 0.001961694306 1.57338011 1.035572248 0.05514619987 + 232 24 -279.9002531 -279.784283 0.004832089167 0.9481047762 0.9056396189 0.02412078143 + 233 24 -279.1795773 -279.302158 0.005107529101 2.389139849 1.771965137 0.0627816449 + 234 24 -279.5878399 -279.55564 0.001341660725 1.951073445 1.405626506 0.05372971747 + 235 24 -279.0088798 -279.246939 0.009919133334 1.576147581 0.4813964151 0.08186449467 + 236 24 -279.1795813 -279.302157 0.005107321887 2.389137675 1.771953347 0.06278210659 + 237 24 -279.0090282 -279.246935 0.009912782183 1.57532999 0.4809484798 0.0819268509 + 238 24 -279.9917731 -279.896025 0.0039895042 0.2807077044 0.01060549839 0.01126058485 + 239 24 -279.6315786 -279.584237 0.001972565712 1.572277087 1.035836121 0.05511263857 + 240 24 -278.8595321 -279.124427 0.01103728772 2.385330124 1.809545887 0.06238949742 + 241 24 -279.290687 -279.379366 0.00369495706 1.77897355 0.8982692706 0.07654370305 + 242 24 -279.2906302 -279.37937 0.00369749241 1.778936654 0.898081355 0.07655073931 + 243 24 -278.8595298 -279.124427 0.01103738145 2.385329675 1.809523374 0.06238536088 + 244 24 -279.9918075 -279.901657 0.003756271669 0.2793784435 0.001570374478 0.011277314 + 245 24 -279.9048857 -279.79264 0.004676905963 0.8363517268 0.8392614852 0.02424553921 + 246 24 -279.9917731 -279.896025 0.003989504198 0.2807077062 0.01060243293 0.01126103846 + 247 24 -278.8957641 -279.206496 0.01294716356 1.389207507 0.005326518563 0.06646826388 + 248 24 -279.5878443 -279.55564 0.00134184561 1.951065559 1.4056319 0.05372884088 + 249 24 -279.9048965 -279.79264 0.004677356141 0.8363655662 0.8392625708 0.02424785085 # GSF_112.xyz config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1452679 -345.175835 0.001018902696 2.717314534 1.057395322 0.1392036953 - 251 30 -346.8224673 -346.361714 0.01535844467 1.632237407 1.220284939 0.1010632414 - 252 30 -346.3073521 -345.795524 0.01706093586 2.436245471 2.112860875 0.1171593089 - 253 30 -344.8862591 -345.164602 0.009278096025 3.314769267 1.765832199 0.1575962557 - 254 30 -346.967861 -346.593523 0.01247793188 1.328227318 0.01148867129 0.08673381372 - 255 30 -346.7949703 -346.396186 0.0132928107 1.743707292 0.9954683928 0.09785718963 - 256 30 -345.0965972 -345.319406 0.007426961493 3.755119172 1.772040852 0.1804894956 - 257 30 -345.6490513 -345.594794 0.001808575571 3.429958035 1.516014157 0.1669270445 - 258 30 -346.285968 -345.98566 0.01001026741 2.707663999 1.406252265 0.1355671916 - 259 30 -345.7076178 -345.383994 0.01078745868 2.46423889 0.963574308 0.1337791221 - 260 30 -346.9674893 -346.582564 0.01283084299 1.328998806 0.0126740587 0.08673671097 - 261 30 -345.3323313 -345.452139 0.0039935904 4.516034655 2.787719406 0.1519620497 - 262 30 -346.9678678 -346.593523 0.01247815942 1.328211629 0.01148834 0.08673304558 - 263 30 -345.5949496 -345.281949 0.01043335207 2.924113681 1.873142686 0.1300207465 - 264 30 -346.1585957 -345.928661 0.007664489671 3.427692392 2.100874472 0.132999286 - 265 30 -344.6854947 -345.111657 0.01420541093 4.880428055 3.358068319 0.1517796369 - 266 30 -346.8151904 -346.367123 0.01493558137 1.700993179 1.335797131 0.1013862027 - 267 30 -346.9674393 -346.582565 0.01282914174 1.328986877 0.01254743735 0.08673769252 - 268 30 -344.5301287 -344.91356 0.01278104208 4.310099609 3.441834403 0.1293848618 - 269 30 -346.3484685 -345.836703 0.01705884991 2.178096802 1.608769148 0.1177899133 - 270 30 -344.9150591 -344.984307 0.002308264838 3.519858212 2.542628782 0.1220548028 - 271 30 -346.7857114 -346.393931 0.01305934818 1.941975359 1.211680725 0.09899565206 + 250 30 -345.1435734 -345.175835 0.001075386113 2.717393449 1.057395322 0.1392061332 + 251 30 -346.8207444 -346.361714 0.01530101338 1.632225994 1.220284939 0.1010618001 + 252 30 -346.3056269 -345.795524 0.01700342918 2.43625089 2.112860875 0.1171604165 + 253 30 -344.8845648 -345.164602 0.009334573569 3.314886861 1.765832199 0.1576026095 + 254 30 -346.9661414 -346.593523 0.01242061459 1.328208657 0.01148867129 0.08673185654 + 255 30 -346.7932474 -346.396186 0.01323537842 1.743706276 0.9954683928 0.09785567509 + 256 30 -345.094893 -345.319406 0.007483766396 3.755213098 1.772040852 0.1804942063 + 257 30 -345.6473352 -345.594794 0.001751373352 3.430007295 1.516014157 0.166929144 + 258 30 -346.2842442 -345.98566 0.009952805903 2.707687205 1.406252265 0.1355684131 + 259 30 -345.7059088 -345.383994 0.01073049498 2.464244982 0.963574308 0.1337798078 + 260 30 -346.9657698 -346.582564 0.01277352626 1.328980106 0.0126740587 0.08673475441 + 261 30 -345.3306014 -345.452139 0.004051253509 4.516093982 2.787719406 0.1519626462 + 262 30 -346.9661483 -346.593523 0.01242084212 1.328192969 0.01148834 0.08673108839 + 263 30 -345.5932318 -345.281949 0.0103760945 2.924150717 1.873142686 0.1300217772 + 264 30 -346.1568645 -345.928661 0.00760678239 3.427728983 2.100874472 0.1330000157 + 265 30 -344.6837736 -345.111657 0.01426278042 4.880527606 3.358068319 0.151784009 + 266 30 -346.813467 -346.367123 0.01487813185 1.700985663 1.335797131 0.101384648 + 267 30 -346.9657198 -346.582565 0.01277182504 1.328968197 0.01254743735 0.0867357365 + 268 30 -344.5284163 -344.91356 0.01283812304 4.310231649 3.441834403 0.1293891198 + 269 30 -346.3467475 -345.836703 0.01700148233 2.178083206 1.608769148 0.1177911659 + 270 30 -344.9133487 -344.984307 0.002365276323 3.519968317 2.542628782 0.1220569779 + 271 30 -346.783987 -346.393931 0.01300186623 1.941982218 1.211680725 0.09899439275 # Liquid.xyz config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1104.745209 -1105.601723 0.008565137391 31.15939863 31.39853886 0.5823258595 - 273 100 -1098.997142 -1099.673012 0.006758695638 34.3263521 32.03167218 0.6352156539 - 274 100 -1123.75073 -1121.31506 0.02435669988 23.6989518 20.81076453 0.4839989219 + 272 100 -1104.739565 -1105.601723 0.008621583816 31.15965214 31.39853886 0.5823239075 + 273 100 -1098.991597 -1099.673012 0.006814146231 34.32659756 32.03167218 0.6352166962 + 274 100 -1123.745368 -1121.31506 0.02430308256 23.69915007 20.81076453 0.4839950796 # Surface.xyz config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9932114 -279.911828 0.003390976374 0.2807296895 0.002753093533 0.0116292369 - 276 48 -551.0948566 -555.359452 0.08884573832 6.531041263 0.003020630398 0.1946213156 - 277 40 -458.2096687 -459.216162 0.02516233339 5.603993748 5.0461364 0.1096924818 - 278 40 -459.8572531 -461.144076 0.03217057273 2.68784567 0.005582740008 0.08164231274 - 279 24 -279.8964828 -279.635146 0.01088903218 1.236329378 1.288799837 0.008642179676 - 280 30 -346.9678614 -346.592525 0.01251121193 1.32822653 0.008446203407 0.08667768322 - 281 30 -345.8879465 -345.744506 0.004781349485 3.991621312 3.124961367 0.08608530356 + 275 24 -279.9917734 -279.911828 0.003331057696 0.2807079749 0.002753093533 0.01162886371 + 276 48 -551.0920681 -555.359452 0.08890383212 6.531086641 0.003020630398 0.1946220202 + 277 40 -458.20741 -459.216162 0.02521880116 5.604061836 5.0461364 0.1096934066 + 278 40 -459.8549957 -461.144076 0.03222700714 2.687870634 0.005582740008 0.08164463561 + 279 24 -279.8950423 -279.635146 0.01082901273 1.236357135 1.288799837 0.008641996643 + 280 30 -346.9661418 -346.592525 0.01245389464 1.32820787 0.008446203407 0.08667572604 + 281 30 -345.8862173 -345.744506 0.004723709152 3.991663525 3.124961367 0.08608491431 # Volume_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46733144 -66.990732 0.06542507042 6.292374112e-15 0 1.058325881e-15 - 283 8 -72.67704041 -72.957807 0.03509582404 2.122626763e-14 0 3.04436742e-15 - 284 8 -94.20694875 -94.145745 0.007650469047 1.612695049e-14 0 2.109719362e-15 - 285 8 -94.43965931 -94.554682 0.01437783605 4.636893866e-15 0 7.740330451e-16 - 286 8 -79.39856373 -79.438363 0.004974908255 2.509221988e-14 0 3.755965446e-15 - 287 8 -69.38884282 -69.627817 0.02987177293 3.839355742e-15 0 6.166941957e-16 - 288 8 -83.0545189 -82.604907 0.056201488 6.106237477e-15 0 7.773006775e-16 - 289 8 14.36893927 14.89048 0.06519259094 6.490312295e-14 0 9.763168283e-15 - 290 8 -94.13376996 -94.367599 0.0292286297 1.450973295e-14 0 2.197714568e-15 - 291 8 -89.38611386 -89.248227 0.01723585771 5.333821949e-15 0 7.775897981e-16 - 292 8 -87.49619464 -87.211997 0.03552470525 8.204896556e-15 0 1.105597095e-15 - 293 8 -93.42139186 -93.66897 0.03094726694 2.914289253e-15 0 4.358532721e-16 - 294 8 -8.052408096 -7.989166 0.007905261965 5.820471529e-14 0 9.589736593e-15 - 295 8 -85.37699143 -84.982834 0.04926967816 2.25308193e-15 0 3.282964178e-16 - 296 8 -92.37323383 -92.536373 0.02039239617 1.781730319e-14 0 2.869088069e-15 - 297 8 -26.57169321 -26.77612 0.02555334914 3.722568957e-14 0 6.12999234e-15 - 298 8 -77.90866149 -77.544107 0.04556931099 4.718403291e-15 0 7.82035027e-16 - 299 8 -80.55563987 -80.114217 0.05517785882 7.690247523e-15 0 1.19775428e-15 - 300 8 -41.83500694 -42.143041 0.03850425696 4.320621035e-14 0 7.022862534e-15 - 301 8 -91.0207139 -91.040671 0.002494637097 4.870503311e-15 0 7.04659132e-16 - 302 8 -84.76871066 -84.499231 0.03368495759 3.263017465e-14 0 5.995312753e-15 - 303 8 -60.71232596 -61.825173 0.1391058795 1.525739923e-14 0 2.740212571e-15 - 304 8 -91.58126104 -91.156873 0.05304850544 2.371424987e-15 0 3.691753572e-16 - 305 8 -54.28651746 -54.658744 0.04652831778 9.1927999e-14 0 1.619696287e-14 - 306 8 -72.29254008 -72.277255 0.001910634789 2.067690874e-15 0 3.0939516e-16 - 307 8 -75.14366005 -74.923334 0.02754075605 3.276487179e-15 0 5.435466891e-16 - 308 8 -64.41787607 -64.798066 0.04752374092 9.567991212e-15 0 1.517593921e-15 - 309 8 -93.30055253 -93.048342 0.03152631678 9.16253879e-15 0 1.539729433e-15 - 310 8 -63.56339475 -64.38702 0.1029531559 2.741410705e-15 0 4.813044494e-16 - 311 8 -88.81221251 -88.352871 0.05741768908 1.347569279e-14 0 2.119524897e-15 + 282 8 -66.46682753 -66.990732 0.06548805819 5.17448502e-15 0 8.027432885e-16 + 283 8 -72.67578024 -72.957807 0.03525334535 2.841820546e-14 0 4.560877139e-15 + 284 8 -94.20653175 -94.145745 0.007598344185 1.678531385e-14 0 2.302151037e-15 + 285 8 -94.43927158 -94.554682 0.01442630275 4.775898499e-15 0 6.795230022e-16 + 286 8 -79.39753931 -79.438363 0.00510296105 1.323760687e-14 0 1.874874677e-15 + 287 8 -69.38832129 -69.627817 0.0299369641 3.986371618e-15 0 6.400045424e-16 + 288 8 -83.05402164 -82.604907 0.05613932954 5.226127341e-15 0 8.277522186e-16 + 289 8 14.37293644 14.89048 0.0646929453 6.343430656e-14 0 8.762720728e-15 + 290 8 -94.13339409 -94.367599 0.02927561391 1.538398846e-14 0 2.35349511e-15 + 291 8 -89.38568538 -89.248227 0.01718229688 3.942270452e-15 0 6.818908863e-16 + 292 8 -87.49574248 -87.211997 0.03546818493 7.611887545e-15 0 1.117161919e-15 + 293 8 -93.42101457 -93.66897 0.03099442931 2.670094754e-15 0 4.096228012e-16 + 294 8 -8.049148801 -7.989166 0.007497850121 1.099569322e-13 0 1.640342322e-14 + 295 8 -85.37651569 -84.982834 0.04921021143 2.752264399e-15 0 4.211041238e-16 + 296 8 -92.3728451 -92.536373 0.02044098727 2.339848629e-14 0 3.678481131e-15 + 297 8 -26.56899092 -26.77612 0.02589113505 6.556385555e-14 0 1.064981458e-14 + 298 8 -77.90813419 -77.544107 0.04550339823 4.600904621e-15 0 7.666032161e-16 + 299 8 -80.5551249 -80.114217 0.05511348692 6.241492638e-15 0 9.623378483e-16 + 300 8 -41.83274682 -42.143041 0.03878677216 3.157135171e-14 0 5.514898739e-15 + 301 8 -91.02030722 -91.040671 0.002545472853 6.052038514e-15 0 9.885755409e-16 + 302 8 -84.76787966 -84.499231 0.03358108223 3.823853114e-14 0 6.614428334e-15 + 303 8 -60.71187892 -61.825173 0.1391617595 1.155900056e-14 0 2.055032938e-15 + 304 8 -91.58070801 -91.156873 0.05297937619 3.671930727e-15 0 6.16967505e-16 + 305 8 -54.2846398 -54.658744 0.04676302529 1.006119072e-13 0 1.808429748e-14 + 306 8 -72.29200885 -72.277255 0.001844230868 2.120327507e-15 0 3.116177744e-16 + 307 8 -75.14312704 -74.923334 0.02747413 3.706717068e-15 0 5.906552735e-16 + 308 8 -64.41633223 -64.798066 0.04771672086 1.338680026e-14 0 2.246322341e-15 + 309 8 -93.30008393 -93.048342 0.03146774182 1.033189149e-14 0 1.562935877e-15 + 310 8 -63.56291596 -64.38702 0.1030130045 4.346028334e-15 0 7.733433396e-16 + 311 8 -88.81153822 -88.352871 0.05733340189 1.462068615e-14 0 2.353784846e-15 # Volume_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.3892208 -16.763625 0.1872021017 8.055096513e-16 0 2.752427915e-16 - 313 2 16.19621342 16.314145 0.05896578873 7.035458691e-14 0 2.798745032e-14 - 314 2 -21.24233305 -21.209071 0.01663102623 2.234837888e-15 0 7.898812933e-16 - 315 2 -15.80564436 -15.780524 0.01256018007 2.059777585e-14 0 7.852840195e-15 - 316 2 -19.0554496 -19.002205 0.02662229766 4.707323882e-15 0 1.629118937e-15 - 317 2 -22.67418212 -22.620568 0.02680706246 2.614416478e-15 0 1.023486851e-15 - 318 2 4.042432039 4.096885 0.02722648067 2.582921959e-14 0 7.72530188e-15 - 319 2 56.21033325 56.26276 0.02621337524 6.437757669e-14 0 1.684080844e-14 - 320 2 -22.55812404 -22.585113 0.01349447872 2.934881443e-15 0 1.170360105e-15 - 321 2 -21.75999407 -21.795501 0.01775346695 5.389157964e-16 0 1.989149586e-16 - 322 2 33.307593 33.110078 0.09875749949 3.226078415e-14 0 9.46233832e-15 - 323 2 -20.82158372 -20.885998 0.03220713949 1.149094239e-15 0 3.60822483e-16 - 324 2 -23.55240649 -23.601336 0.02446475277 1.645341111e-15 0 6.113228774e-16 - 325 2 -23.17149512 -23.207313 0.01790894248 2.937606127e-15 0 9.697459967e-16 - 326 2 -19.78176848 -19.898089 0.05816026146 3.206835173e-15 0 1.246687938e-15 - 327 2 -23.45030426 -23.405474 0.02241513077 1.103507767e-15 0 4.157553931e-16 - 328 2 -4.65307453 -4.781324 0.06412473479 1.483484967e-14 0 3.771288837e-15 - 329 2 -18.6753677 -18.864936 0.0947841498 9.922375661e-16 0 3.515706245e-16 - 330 2 -17.53442493 -17.813086 0.1393305363 3.703055658e-16 0 1.20274161e-16 - 331 2 -11.04842926 -11.197201 0.07438586763 1.150235279e-14 0 3.454123561e-15 - 332 2 -23.68492926 -23.696705 0.005887869384 2.123939382e-15 0 6.813126452e-16 + 312 2 -16.38910528 -16.763625 0.1872598594 4.957304317e-16 0 1.804112415e-16 + 313 2 16.1978168 16.314145 0.05816409801 6.277474491e-14 0 2.294056149e-14 + 314 2 -21.2421415 -21.209071 0.01653524804 1.620246971e-15 0 5.285129337e-16 + 315 2 -15.80530345 -15.780524 0.0123897241 3.064212392e-14 0 1.189199925e-14 + 316 2 -19.05520349 -19.002205 0.02649924662 3.082601307e-15 0 9.166978779e-16 + 317 2 -22.67402611 -22.620568 0.0267290528 8.075393979e-16 0 2.821816854e-16 + 318 2 4.04361641 4.096885 0.02663429478 3.409322692e-14 0 7.334410856e-15 + 319 2 56.21267076 56.26276 0.02504461782 1.045110008e-13 0 3.466044477e-14 + 320 2 -22.55798544 -22.585113 0.01356378248 2.791195409e-15 0 1.133352671e-15 + 321 2 -21.759853 -21.795501 0.01782399829 7.327682229e-16 0 2.729298269e-16 + 322 2 33.30959212 33.110078 0.09975706113 2.608204807e-14 0 1.001108918e-14 + 323 2 -20.82144302 -20.885998 0.03227749218 1.29473141e-15 0 4.718447855e-16 + 324 2 -23.55227842 -23.601336 0.02452879133 8.623950905e-16 0 2.698714733e-16 + 325 2 -23.17136125 -23.207313 0.01797587297 1.940575282e-15 0 5.193699917e-16 + 326 2 -19.78163099 -19.898089 0.05822900548 7.785997082e-15 0 3.158353209e-15 + 327 2 -23.45016872 -23.405474 0.02234735902 1.731236647e-15 0 6.002143227e-16 + 328 2 -4.652273633 -4.781324 0.06452518326 8.254896334e-15 0 2.892940517e-15 + 329 2 -18.67523593 -18.864936 0.09485003592 5.236911533e-16 0 1.850371708e-16 + 330 2 -17.53430073 -17.813086 0.1393926363 5.861620101e-16 0 2.127927464e-16 + 331 2 -11.04791467 -11.197201 0.07464316616 6.91297252e-15 0 2.257453483e-15 + 332 2 -23.68480234 -23.696705 0.005951328801 1.205354479e-15 0 4.030340876e-16 # Volume_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13357869 -19.075994 0.0143961719 1.329315554e-14 0 3.314406041e-15 - 334 4 -35.26072233 -34.873619 0.09677583338 8.730748016e-16 0 1.864285636e-16 - 335 4 -43.93369385 -43.950003 0.004077287669 1.683392501e-15 0 4.196585209e-16 - 336 4 -41.03696405 -40.991909 0.01126376229 4.25983607e-15 0 9.834436506e-16 - 337 4 -43.42248008 -43.453929 0.007862229828 1.245785098e-14 0 3.495848687e-15 - 338 4 -42.6738357 -42.686077 0.003060325446 9.389737656e-16 0 2.211411031e-16 - 339 4 -33.58855193 -33.224653 0.09097473132 1.317966364e-15 0 2.933128277e-16 - 340 4 -27.01173058 -26.862709 0.03725539489 3.682944582e-15 0 8.583276343e-16 - 341 4 -25.59010086 -25.519883 0.01755446476 8.917491094e-16 0 2.116362641e-16 - 342 4 3.441783426 3.463071 0.005321893397 1.201108661e-14 0 2.756746654e-15 - 343 4 -31.90723019 -31.59595 0.07782004868 6.177491325e-16 0 1.377659561e-16 - 344 4 -45.06031163 -45.100466 0.01003859173 1.940993631e-15 0 4.85281191e-16 - 345 4 -46.03956301 -46.052258 0.003173747018 8.500640653e-16 0 2.15105711e-16 - 346 4 -30.24297915 -30.001189 0.06044753861 5.520708064e-16 0 1.488248182e-16 - 347 4 -22.95809298 -22.8504 0.02692324581 9.73562068e-16 0 2.416325242e-16 - 348 4 -9.129907371 -9.164691 0.008695907282 1.849442755e-14 0 4.342428471e-15 - 349 4 -24.21763099 -24.150343 0.0168219966 5.015361281e-16 0 1.142026288e-16 - 350 4 -46.44761394 -46.426795 0.005204734586 9.86592618e-16 0 2.474872159e-16 - 351 4 -28.62072013 -28.451145 0.04239378371 6.055618828e-15 0 1.747227941e-15 - 352 4 40.31504594 40.341566 0.006630014132 5.440501363e-14 0 1.246578163e-14 - 353 4 19.5119097 19.617912 0.02650057603 2.813519851e-14 0 6.891206413e-15 - 354 4 -27.06318186 -26.954384 0.02719946611 1.476961946e-16 0 3.252606517e-17 - 355 4 -46.36820911 -46.323696 0.01112827654 3.733640788e-15 0 9.517849472e-16 - 356 4 -45.87283527 -45.828947 0.01097206759 1.868341477e-15 0 4.319461455e-16 - 357 4 -38.47140009 -38.16029 0.07777752238 2.095032516e-15 0 4.581115579e-16 - 358 4 -33.06773158 -32.919741 0.03699764463 5.395787589e-15 0 1.225293015e-15 - 359 4 -41.34515588 -41.272675 0.01812021982 6.360031364e-15 0 1.717708278e-15 - 360 4 -39.95831076 -39.753322 0.05124718962 3.27319922e-15 0 8.271183799e-16 - 361 4 -37.6620403 -37.547435 0.02865132425 4.356903402e-15 0 1.070541225e-15 - 362 4 -36.8970995 -36.52595 0.09278737396 7.486954785e-16 0 1.718821844e-16 - 363 4 -45.03336765 -45.016087 0.004320162589 1.632167385e-15 0 3.625572065e-16 + 333 4 -19.13245616 -19.075994 0.01411554011 1.012980454e-14 0 2.46442429e-15 + 334 4 -35.26046182 -34.873619 0.09671070597 5.837526537e-16 0 1.29779e-16 + 335 4 -43.93354781 -43.950003 0.004113797357 6.443604607e-16 0 1.338628282e-16 + 336 4 -41.03647985 -40.991909 0.01114271223 2.440953441e-15 0 5.454259729e-16 + 337 4 -43.42205361 -43.453929 0.007968847766 2.58821602e-14 0 7.42209119e-15 + 338 4 -42.6736821 -42.686077 0.003098724471 8.534646679e-16 0 1.948311304e-16 + 339 4 -33.58828334 -33.224653 0.09090758474 1.298245539e-15 0 2.847837706e-16 + 340 4 -27.0108603 -26.862709 0.03703782458 6.890376221e-15 0 1.631485625e-15 + 341 4 -25.58990346 -25.519883 0.01750511523 6.808651527e-16 0 1.754961917e-16 + 342 4 3.443722034 3.463071 0.0048372414 1.594878024e-14 0 3.956781711e-15 + 343 4 -31.90696129 -31.59595 0.07775282159 6.891809889e-16 0 1.396452398e-16 + 344 4 -45.05993689 -45.100466 0.01013227683 3.56903005e-15 0 7.930117857e-16 + 345 4 -46.039243 -46.052258 0.003253750009 1.585001946e-15 0 3.567747949e-16 + 346 4 -30.24271786 -30.001189 0.06038221437 3.20003589e-16 0 6.461844948e-17 + 347 4 -22.95795839 -22.8504 0.02688959865 8.887394019e-16 0 2.19081119e-16 + 348 4 -9.128439257 -9.164691 0.009062935693 1.155430565e-14 0 2.868365268e-15 + 349 4 -24.21746414 -24.150343 0.0167802854 5.519474667e-16 0 1.408017221e-16 + 350 4 -46.44734845 -46.426795 0.005138363316 2.775037096e-15 0 6.187180398e-16 + 351 4 -28.62047398 -28.451145 0.04233224621 2.291921127e-15 0 6.088156599e-16 + 352 4 40.31818069 40.341566 0.00584632767 4.357282286e-14 0 1.020760986e-14 + 353 4 19.51441877 19.617912 0.02587330716 5.234134593e-14 0 9.947782204e-15 + 354 4 -27.06295747 -26.954384 0.02714336746 1.19404055e-15 0 3.132621477e-16 + 355 4 -46.36799248 -46.323696 0.01107411994 2.747504088e-15 0 7.297403422e-16 + 356 4 -45.87265693 -45.828947 0.01092748347 3.952003148e-15 0 1.074372073e-15 + 357 4 -38.47117543 -38.16029 0.07772135871 1.951572391e-15 0 4.229834076e-16 + 358 4 -33.06704508 -32.919741 0.03682601876 1.749498822e-14 0 4.887005152e-15 + 359 4 -41.34498198 -41.272675 0.01807674465 4.746267807e-15 0 1.310493236e-15 + 360 4 -39.95811085 -39.753322 0.05119721229 1.477376105e-15 0 3.601645855e-16 + 361 4 -37.66147647 -37.547435 0.02851036667 5.46157004e-15 0 1.380406206e-15 + 362 4 -36.89685406 -36.52595 0.09272601516 7.492584776e-16 0 1.281526968e-16 + 363 4 -45.03321345 -45.016087 0.004281611349 1.832232641e-15 0 4.403306423e-16 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index bdd20d09cc..db57fdbfb4 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011318 0.011365 0.113224 0.141496 -Displaced_BCC.xyz 9 486 0.012168 0.013991 0.240351 0.311835 -Displaced_FCC.xyz 9 432 0.001467 0.001613 0.082874 0.104039 -Elastic_BCC.xyz 100 200 0.004433 0.004765 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002924 0.000147 0.000208 -GSF_110.xyz 22 528 0.005795 0.006855 0.047304 0.097750 -GSF_112.xyz 22 660 0.010595 0.011570 0.123316 0.191077 -Liquid.xyz 3 300 0.013227 0.015409 0.567180 0.757189 -Surface.xyz 7 236 0.025393 0.037552 0.096037 0.295185 -Volume_A15.xyz 30 240 0.039261 0.048655 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049805 0.067606 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030077 0.041763 0.000000 0.000000 +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 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012916 0.025804 0.122413 0.259832 +All files 363 4224 0.012901 0.025804 0.122412 0.259831 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 index 7405d036e4..ef51382de6 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 @@ -94,20 +94,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496 -Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834 -Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038 -Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208 -GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750 -GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078 -Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188 -Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185 -Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000 +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 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012915 0.025804 0.122413 0.259832 +All files 363 4224 0.012901 0.025804 0.122412 0.259831 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 index 01888f8ddd..14a33b2d0d 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 @@ -94,20 +94,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496 -Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834 -Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038 -Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208 -GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750 -GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078 -Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188 -Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185 -Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000 +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 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012915 0.025804 0.122413 0.259832 +All files 363 4224 0.012901 0.025804 0.122412 0.259831 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 index 1402ba9387..b248415ffb 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 @@ -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 -11.841652 0 -11.803177 -15932.736 - 10 296.91627 -11.841257 0 -11.803177 -15691.219 - 20 287.83193 -11.840092 0 -11.803177 -14982.869 - 30 273.2481 -11.838221 0 -11.803177 -13854.215 - 40 253.97579 -11.835749 0 -11.803177 -12377.312 - 50 231.08941 -11.832814 0 -11.803177 -10642.767 - 60 205.86306 -11.829579 0 -11.803177 -8751.2744 - 70 179.69196 -11.826222 0 -11.803177 -6804.7346 - 80 154.0024 -11.822927 0 -11.803177 -4898.1954 - 90 130.15526 -11.819869 0 -11.803176 -3113.6412 - 100 109.34991 -11.8172 0 -11.803176 -1516.1119 -Loop time of 2.21891 on 1 procs for 100 steps with 128 atoms + 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 1.53037 on 1 procs for 100 steps with 128 atoms -Performance: 1.947 ns/day, 12.327 hours/ns, 45.067 timesteps/s, 5.769 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 2.823 ns/day, 8.502 hours/ns, 65.344 timesteps/s, 8.364 katom-step/s +98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2179 | 2.2179 | 2.2179 | 0.0 | 99.95 +Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00038894 | 0.00038894 | 0.00038894 | 0.0 | 0.02 -Output | 0.00020551 | 0.00020551 | 0.00020551 | 0.0 | 0.01 -Modify | 0.00016188 | 0.00016188 | 0.00016188 | 0.0 | 0.01 -Other | | 0.0002651 | | | 0.01 +Comm | 0.0006036 | 0.0006036 | 0.0006036 | 0.0 | 0.04 +Output | 0.0002713 | 0.0002713 | 0.0002713 | 0.0 | 0.02 +Modify | 0.00041781 | 0.00041781 | 0.00041781 | 0.0 | 0.03 +Other | | 0.0004803 | | | 0.03 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 index 899cc74050..14ace87b38 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 @@ -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) = 3.062 | 3.062 | 3.062 Mbytes +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 -11.841652 0 -11.803177 -15932.736 - 10 296.91627 -11.841257 0 -11.803177 -15691.219 - 20 287.83193 -11.840092 0 -11.803177 -14982.869 - 30 273.2481 -11.838221 0 -11.803177 -13854.215 - 40 253.97579 -11.835749 0 -11.803177 -12377.312 - 50 231.08941 -11.832814 0 -11.803177 -10642.767 - 60 205.86306 -11.829579 0 -11.803177 -8751.2744 - 70 179.69196 -11.826222 0 -11.803177 -6804.7346 - 80 154.0024 -11.822927 0 -11.803177 -4898.1954 - 90 130.15526 -11.819869 0 -11.803176 -3113.6412 - 100 109.34991 -11.8172 0 -11.803176 -1516.1119 -Loop time of 0.593779 on 4 procs for 100 steps with 128 atoms + 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 1.53037 on 1 procs for 100 steps with 128 atoms -Performance: 7.275 ns/day, 3.299 hours/ns, 168.413 timesteps/s, 21.557 katom-step/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 2.823 ns/day, 8.502 hours/ns, 65.344 timesteps/s, 8.364 katom-step/s +98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.57816 | 0.58286 | 0.58797 | 0.5 | 98.16 +Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0049949 | 0.010104 | 0.01481 | 3.5 | 1.70 -Output | 0.00018367 | 0.00020879 | 0.00024911 | 0.0 | 0.04 -Modify | 9.0609e-05 | 0.00010382 | 0.00012125 | 0.0 | 0.02 -Other | | 0.0005076 | | | 0.09 +Comm | 0.0006036 | 0.0006036 | 0.0006036 | 0.0 | 0.04 +Output | 0.0002713 | 0.0002713 | 0.0002713 | 0.0 | 0.02 +Modify | 0.00041781 | 0.00041781 | 0.00041781 | 0.0 | 0.03 +Other | | 0.0004803 | | | 0.03 -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 +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 Neighs: 0 ave 0 max 0 min -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 +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 Total # of neighbors = 7424 Ave neighs/atom = 58 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 749836b897..888dcb1b34 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -35,4 +35,4 @@ quadratic_pod_potential 0 basename_for_output_files Ta # number of digits after the decimal point -precision_for_pod_coefficients 6 +precision_for_pod_coefficients 5