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Add a quadratic pod example for Ta

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exapde
2022-12-01 15:37:05 -05:00
parent 3c9a6c4265
commit 1228b89ece
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183
examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod Normal file
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POD_coefficients: 182
-3.94527232
92.32934912
12.98313216
-18.86524288
10.82232704
-11.62056448
3.94343712
4.66799616
617.49547008
153.35171072
-284.9639424
-202.24667648
4.44231264
-55.78038272
-12.48399232
36.3866368
30.49887744
-1.62618432
-4.89397344
-2.61312352
-1.107164
-2.58003872
0.37452592
0.44784188
1.34722304
0.1885077
0.2078843
-0.55467748
0.18019144
-0.57679096
-1.47844816
-0.4932048
1.15402472
-2.412816
0.4661994
1.21881568
0.94750264
-1.2188784
591.11288832
217.3985792
-80.13748224
1.06928592
15.0489984
-22.05083648
-10.93245184
9.636176
-6.44064704
-4.30975552
-1.1579408
-0.12305366
-525.90792704
-22.51588352
123.1156736
-10.03066368
10.74324608
3.95297504
28.05252352
-11.0451008
-8.44524928
22.11794688
10.45550976
-2.40706112
-1.14600768
-0.00668925
-0.2119743
-0.55405584
0.22811202
0.3210901
89.84088576
40.88452096
8.91237952
7.25682688
-18.24219776
10.16565696
3.24463456
-0.12045218
0.16989246
0.34473536
0.79330576
0.30143102
-41.70761984
-19.36576128
1.6049928
-13.29257216
20.02426496
-8.34949632
15.53657728
-3.35441344
-6.47735808
-1.56312304
-0.48272852
-0.54668344
-0.9898212
-0.15047222
0.20606766
0.04397469
0.03908651
-0.07568109
94.76960256
26.14862592
-4.53655456
2.44755824
-2.63574048
0.38583136
3.83396
-0.06791065
-0.56260288
0.25913076
-0.2410733
-0.05242162
-67.16478976
-27.03849984
-4.70429952
3.96050144
-4.35520256
1.81293792
-6.53087808
3.0610016
4.62646944
-2.36316512
2.7848432
-0.92978584
0.59506184
0.26661618
0.1572136
-0.16309499
-0.01827348
0.01930086
5.22599968
3.0715472
1.12823776
-0.63324772
0.30278226
-0.07777732
-4.61314112
-1.295212
0.15479279
-0.13746653
-0.20166084
0.10821864
-22.30655744
-8.67966464
-1.08374856
0.77539128
-0.73844944
0.35813552
9.71168896
3.16638784
-0.10168001
0.03882639
-0.24453568
0.07870283
-0.04427022
0.26615414
0.1945885
0.01353666
-0.01735082
0.01017888
38.30063872
13.40184192
-0.02111453
0.32335284
-1.2265348
0.39659992
-3.73598848
-1.36123424
-0.08680533
0.13354167
-0.04804518
0.01303278
-17.8245376
-6.11813632
0.12991374
0.0453523
0.23031446
-0.02868385
0.0721191
0.3787382
0.20705486
0.04774843
-0.10958041
0.06041247

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file_format extxyz
file_extension xyz
path_to_training_data_set "../Ta/XYZ"
path_to_test_data_set "../Ta/XYZ"
fitting_weight_energy 100.0
fitting_weight_force 1.0
error_analysis_for_training_data_set 1
error_analysis_for_test_data_set 0

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examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod Normal file
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# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
# chemical element symbols
species Ta
# periodic boundary conditions
pbc 1 1 1
# inner cut-off radius
rin 1.0
# outer cut-off radius
rcut 5.0
# polynomial degrees for radial basis functions
bessel_polynomial_degree 3
inverse_polynomial_degree 6
# one-body potential
onebody 1
# two-body linear POD potential
twobody_number_radial_basis_functions 6
# three-body linear POD potential
threebody_number_radial_basis_functions 5
threebody_number_angular_basis_functions 5
# four-body linear SNAP potential
fourbody_snap_twojmax 0
# quadratic POD potential
quadratic_pod_potential 1
# Add the following basename to the name of output files
basename_for_output_files Ta
# number of digits after the decimal point
precision_for_pod_coefficients 8

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examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod Normal file
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# Displaced_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
1 64 -754.2432095 -754.220443 0.000355726775 8.184346679 8.398670477 0.05520650439
2 64 -753.8005223 -753.865255 0.001011448983 9.176637615 9.134430545 0.06794465293
3 64 -754.0913906 -754.0221 0.001082666091 8.797605942 9.017261102 0.06121509664
4 64 -754.2507486 -754.279613 0.0004510061278 8.349196905 8.381725092 0.06595599709
5 64 -753.8234537 -753.777209 0.0007225742143 9.317055989 9.478314477 0.06365834394
6 64 -754.0438422 -754.048643 7.501319143e-05 8.392126632 8.465317938 0.06271402716
7 64 -754.3234877 -754.317603 9.194897734e-05 8.079370948 8.127690491 0.05729497765
8 64 -753.9936068 -753.969161 0.000381965301 9.336640974 9.425464952 0.0606225195
9 64 -754.1545653 -754.141988 0.0001965203276 8.689355001 8.821346913 0.05946368939
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -630.9428031 -631.019667 0.001423405107 15.97902479 16.625876 0.08589456479
11 54 -631.5429648 -631.719595 0.003270930523 15.31703691 15.58666626 0.0838609212
12 54 -631.29085 -631.386255 0.00176675959 15.51690481 15.92378883 0.08696374853
13 54 -632.4328476 -632.575826 0.002647747434 14.32680316 14.55977162 0.07964377736
14 54 -630.213271 -630.450212 0.004387797186 16.90274707 16.96340726 0.08259522454
15 54 -631.4712553 -631.669379 0.003668957735 15.87229608 16.05757315 0.08586540282
16 54 -632.2295415 -632.431277 0.003735841814 14.54841337 14.69810718 0.07786092723
17 54 -630.8097595 -630.960068 0.00278349076 15.73512941 15.99073148 0.08652666968
18 54 -623.3926877 -623.378198 0.0002683271105 24.61087334 24.67640432 0.1297360457
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9759307 -555.899463 0.001593077664 5.759795064 6.084617063 0.03821525337
20 48 -555.972809 -555.922478 0.001048562498 5.990361114 6.297071211 0.04789016849
21 48 -555.8584344 -555.800269 0.00121177946 5.768410718 6.021098636 0.03976183016
22 48 -556.2562936 -556.196151 0.001252970109 4.825391845 5.127955094 0.03820622539
23 48 -555.5822906 -555.488929 0.001945033902 6.667762985 7.050223459 0.05292479001
24 48 -556.0751901 -556.027926 0.0009846691144 5.407778594 5.611881174 0.03914437395
25 48 -556.0273544 -555.968399 0.001228236652 5.666047646 5.979217189 0.04173686339
26 48 -556.0665359 -556.047132 0.0004042472678 5.358695015 5.544452585 0.03883254412
27 48 -555.7866015 -555.747848 0.0008073652106 6.252744954 6.47892568 0.04606363688
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.69004199 -23.689367 0.0003374937199 0.0006255146818 0.0006222748589 1.793019531e-06
29 2 -23.69052305 -23.689888 0.0003175261373 0.0006150765877 0.0006166052222 1.146194216e-06
30 2 -23.69056263 -23.689996 0.0002833141541 0.0008771326151 0.0008810425642 1.79622827e-06
31 2 -23.69130332 -23.690957 0.0001731599712 9.772269089e-07 0 3.919224221e-07
32 2 -23.69105069 -23.690521 0.0002648453105 0.0005772166034 0.0005982273815 5.558697129e-06
33 2 -23.69087956 -23.69038 0.0002497823113 0.0005676058206 0.0005925723585 6.456195015e-06
34 2 -23.68984256 -23.689202 0.0003202809732 0.0006326505613 0.0006279363025 1.990348915e-06
35 2 -23.69093156 -23.690482 0.0002247802346 0.0008497751204 0.0008640138888 5.351724157e-06
36 2 -23.6904974 -23.689902 0.0002977011723 0.0006153301264 0.0006152154094 5.503250433e-07
37 2 -23.69109452 -23.690563 0.0002657576084 0.000589381761 0.0006038725031 3.493488433e-06
38 2 -23.69064583 -23.690207 0.0002194127683 0.001070415727 0.00107369735 1.339035901e-06
39 2 -23.68987038 -23.689285 0.0002926906305 0.0008947438287 0.000890013483 1.596831038e-06
40 2 -23.69035941 -23.689768 0.0002957056167 0.001080265112 0.001080249045 1.150959204e-06
41 2 -23.69044319 -23.68968 0.0003815950725 0.0008626146713 0.0008680034562 1.879263461e-06
42 2 -23.69074893 -23.690074 0.0003374631449 0.001356611666 0.001373818765 6.797046999e-06
43 2 -23.68892893 -23.688108 0.0004104662402 0.0006466025818 0.0006336134468 3.828872175e-06
44 2 -23.68980849 -23.689241 0.0002837473747 0.0008978405273 0.0008880101351 3.370167066e-06
45 2 -23.69017814 -23.68952 0.0003290717233 0.0008915332889 0.0008860011287 1.990481643e-06
46 2 -23.68727482 -23.686278 0.0004984083443 0.0006656146042 0.0006406777661 6.571312987e-06
47 2 -23.69060352 -23.690097 0.0002532611941 0.0007951684461 0.0008410160522 1.534368338e-05
48 2 -23.69117975 -23.690811 0.0001843766893 0.0008097247125 0.0008500070588 1.396888361e-05
49 2 -23.69088658 -23.690266 0.0003102888527 0.001007768436 0.001044322747 1.492267268e-05
50 2 -23.69109062 -23.690597 0.0002468091689 0.001028623998 0.001050833003 9.066407934e-06
51 2 -23.69121729 -23.690673 0.0002721437339 0.0005873649385 0.0006038907186 4.657466662e-06
52 2 -23.69104019 -23.690551 0.0002445973074 0.0008409095051 0.0008590064028 6.041000692e-06
53 2 -23.69114566 -23.690693 0.0002263303048 0.0008411771351 0.0008590110593 6.147417458e-06
54 2 -23.69085412 -23.69021 0.0003220598822 0.0008533313079 0.0008730051546 6.720290598e-06
55 2 -23.68965592 -23.688943 0.0003564609719 0.0008889712016 0.0008800306813 3.390539631e-06
56 2 -23.69079558 -23.690136 0.000329791418 0.0005726183987 0.000593996633 5.455901966e-06
57 2 -23.68834078 -23.687444 0.0004483888707 0.0009286338203 0.000903059245 9.047683369e-06
58 2 -23.69034796 -23.689801 0.0002734811623 0.0008749809721 0.0008740011442 4.643589117e-07
59 2 -23.69099865 -23.690408 0.0002953225446 8.136281367e-07 0 3.035627812e-07
60 2 -23.69099328 -23.690362 0.0003156381099 0.0005953413103 0.0006067503605 3.414504582e-06
61 2 -23.68947937 -23.688881 0.0002991834476 0.0007553937283 0.0008250054545 2.37156132e-05
62 2 -23.69103077 -23.690515 0.0002578865508 0.001422729232 0.001475779794 2.121830349e-05
63 2 -23.69102346 -23.690551 0.000236228217 0.0005680736874 0.0005996599036 7.980667053e-06
64 2 -23.69009904 -23.689487 0.0003060211526 0.0006220560583 0.0006194384554 1.321071121e-06
65 2 -23.69045318 -23.68986 0.0002965882073 0.0008868477717 0.0008860124153 5.39265544e-07
66 2 -23.68996438 -23.689288 0.0003381912602 0.001409551372 0.001396479144 4.056403695e-06
67 2 -23.69089468 -23.690457 0.0002188389891 0.0005601972703 0.0005939831647 8.71682545e-06
68 2 -23.69044251 -23.689792 0.0003252559519 0.0007758895361 0.0008340587509 2.048522728e-05
69 2 -23.69059048 -23.690006 0.0002922421282 0.0005519308143 0.0005897694465 9.909565451e-06
70 2 -23.69099864 -23.690571 0.000213818911 0.0005651762021 0.0005939781141 7.666683236e-06
71 2 -23.69084185 -23.690213 0.0003144245517 0.001078551449 0.001084315452 2.353635426e-06
72 2 -23.69110016 -23.690617 0.0002415782078 0.0005739431804 0.0006024682564 7.029035177e-06
73 2 -23.69043401 -23.689761 0.000336504177 0.0008735323267 0.0008790688255 2.299780987e-06
74 2 -23.69077511 -23.69027 0.0002525559784 6.546069812e-07 0 1.953205233e-07
75 2 -23.69104011 -23.690599 0.0002205567326 0.0006006635301 0.0006137752031 3.18581548e-06
76 2 -23.6911547 -23.69061 0.0002723506228 8.897653243e-07 0 3.631602141e-07
77 2 -23.69108948 -23.690603 0.0002432391436 0.000829604953 0.0008590331775 9.984549464e-06
78 2 -23.68866288 -23.687908 0.0003774409626 0.0009270951064 0.0009010105438 8.985797046e-06
79 2 -23.69110568 -23.690688 0.0002088412514 0.000816858623 0.0008470064935 1.052650389e-05
80 2 -23.69061116 -23.689988 0.0003115781429 0.000617088535 0.0006194465272 1.489175242e-06
81 2 -23.6903143 -23.689613 0.0003506493019 0.0008731981815 0.0008740732235 1.320422052e-06
82 2 -23.69116117 -23.690678 0.0002415831041 0.0006001737796 0.0006123757017 3.524662337e-06
83 2 -23.69081242 -23.69017 0.0003212086901 0.0008604982111 0.0008750051428 4.96809501e-06
84 2 -23.68871799 -23.687892 0.0004129929632 0.001141601373 0.001112070142 1.205596385e-05
85 2 -23.69072694 -23.690132 0.0002974706343 0.0008554884441 0.000868018433 4.419721484e-06
86 2 -23.69122437 -23.690843 0.0001906871347 0.0005858391599 0.0006081134763 5.629698615e-06
87 2 -23.69109209 -23.690598 0.0002470453137 0.00116640905 0.001217674833 1.381555925e-05
88 2 -23.69114465 -23.690656 0.0002443251856 0.0005736676438 0.0006024765556 7.384901529e-06
89 2 -23.69091896 -23.690254 0.000332482218 0.001000021036 0.001043496047 1.776360521e-05
90 2 -23.69122912 -23.690694 0.0002675584012 0.0005792970668 0.0006010740387 5.648968864e-06
91 2 -23.69072634 -23.690097 0.0003146705038 0.0008641728061 0.0008730234819 3.292252019e-06
92 2 -23.6891114 -23.688402 0.0003546977695 0.0006447330905 0.000632180354 3.34816495e-06
93 2 -23.689391 -23.688669 0.0003609977798 0.001108974582 0.001092474256 6.73157692e-06
94 2 -23.69106071 -23.690538 0.0002613562827 0.0008320965464 0.0008610145179 9.660874814e-06
95 2 -23.69041347 -23.689722 0.0003457346634 0.0006189980852 0.0006251287867 2.007690472e-06
96 2 -23.69112017 -23.690581 0.0002695873992 6.844142524e-07 0 2.167048209e-07
97 2 -23.68949114 -23.688755 0.0003680713402 0.000634219332 0.0006251143895 2.750345855e-06
98 2 -23.68993696 -23.689312 0.0003124798969 0.0007662963501 0.0008290597083 2.173349057e-05
99 2 -23.68839163 -23.687388 0.0005018139739 0.001156621058 0.001120237475 1.485518992e-05
100 2 -23.69113661 -23.690664 0.0002363065402 0.0005992358271 0.0006109402589 2.79456826e-06
101 2 -23.69014901 -23.68941 0.0003695039501 0.0005451814818 0.0005883553348 1.140153319e-05
102 2 -23.69054723 -23.690035 0.0002561126532 0.0008786398025 0.0008810062429 8.026026275e-07
103 2 -23.69059119 -23.690015 0.0002880945927 0.0007930929532 0.0008450195264 1.787400401e-05
104 2 -23.69118906 -23.690752 0.0002185287753 0.0005719305735 0.0005996415596 7.157617687e-06
105 2 -23.69037491 -23.689825 0.0002749542343 0.0008764171698 0.0008800215906 1.45146386e-06
106 2 -23.69112131 -23.690562 0.0002796539984 0.0008188288107 0.0008560011682 1.242436835e-05
107 2 -23.69110246 -23.690622 0.0002402277337 0.0008012324095 0.0008390017878 1.263073053e-05
108 2 -23.68944852 -23.688764 0.0003422609095 0.0009063944672 0.0008910185183 5.703594653e-06
109 2 -23.69049402 -23.690011 0.0002415078305 0.0006203164576 0.0006194287691 3.033414304e-07
110 2 -23.68852184 -23.687696 0.0004129218019 0.001111552625 0.001087589996 9.786038014e-06
111 2 -23.69134049 -23.691019 0.000160744153 0.0008231819186 0.0008540035129 1.060999522e-05
112 2 -23.68967509 -23.689025 0.0003250429601 6.544404613e-07 0 2.590873978e-07
113 2 -23.69058629 -23.689952 0.0003171431042 6.936278475e-07 0 2.731221083e-07
114 2 -23.69116507 -23.69061 0.0002775357186 0.0008239945996 0.0008580011655 1.150442588e-05
115 2 -23.69119164 -23.690595 0.0002983202375 0.0008480464604 0.0008680069124 6.673611244e-06
116 2 -23.6908226 -23.690231 0.0002958007083 0.0005632986645 0.0005925892338 7.252042107e-06
117 2 -23.69101764 -23.690469 0.0002743206694 0.0008112246963 0.0008500294113 1.336796768e-05
118 2 -23.69090774 -23.690482 0.0002128675476 0.0008668801255 0.0008740102974 2.516234784e-06
119 2 -23.6901574 -23.689613 0.0002721977 0.0007675814251 0.0008320192305 2.18370629e-05
120 2 -23.68832653 -23.687426 0.0004502654321 0.001122462247 0.00109577735 1.089218163e-05
121 2 -23.69021066 -23.689562 0.0003243300849 0.0006217844189 0.0006265237426 1.535196729e-06
122 2 -23.69106416 -23.6904 0.000332078955 3.605651384e-07 0 1.465798579e-07
123 2 -23.69111956 -23.690561 0.0002792816909 0.0005702729438 0.0005982273815 7.576614612e-06
124 2 -23.68968997 -23.689107 0.0002914868778 0.0007483147248 0.0008180073349 2.349172353e-05
125 2 -23.69086247 -23.690145 0.0003587368998 0.0008588475958 0.0008740766557 5.718922294e-06
126 2 -23.69099445 -23.690482 0.0002562253583 0.0005660052148 0.0005939983165 6.908960176e-06
127 2 -23.6904593 -23.689864 0.0002976481187 0.0008853717878 0.0008860124153 8.082990021e-07
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.43728542 -46.437936 0.0001626450003 0.0008699380546 0.001265949446 0.000159810518
129 4 -46.44098272 -46.438504 0.0006196793334 0.001008056379 0.001492549497 0.0001358659165
130 4 -46.43509565 -46.436378 0.0003205869265 0.0004738514003 0.000810592376 0.0001130001188
131 4 -46.44084409 -46.441551 0.0001767269201 0.001100740868 0.001283675193 7.575393558e-05
132 4 -46.41523302 -46.416957 0.000430993878 0.0009988875282 0.001186145859 6.940986383e-05
133 4 -46.43882323 -46.440495 0.000417942259 0.001031872922 0.001212440514 6.839941682e-05
134 4 -46.43787188 -46.437972 2.503073042e-05 0.001322848586 0.002358226452 0.0002473931421
135 4 -46.44750266 -46.44586 0.0004106655951 0.00119436467 0.002033949852 0.0002235787791
136 4 -46.43576042 -46.435744 4.10400898e-06 0.0008191287816 0.001690849491 0.0002757354125
137 4 -46.43996934 -46.438209 0.0004400843269 0.0008480937517 0.001160049999 8.007236937e-05
138 4 -46.42628747 -46.42629 6.336997078e-07 0.0004852313681 0.0005297018029 1.459252245e-05
139 4 -46.44170786 -46.443301 0.0003982850382 0.001092695288 0.001818421568 0.0001746017654
140 4 -46.43921385 -46.439002 5.296242337e-05 0.001086909442 0.001416973535 8.421692609e-05
141 4 -46.43151794 -46.432438 0.0002300142619 0.001202770991 0.001010469198 7.367501625e-05
142 4 -46.41015363 -46.412654 0.0006250931516 0.001614274763 0.001801959766 0.0001598966232
143 4 -46.4426135 -46.443231 0.0001543746807 0.000830682689 0.001691590967 0.0001755542482
144 4 -46.43099081 -46.431513 0.0001305470225 0.001513313346 0.001680544852 8.681517169e-05
145 4 -46.43346696 -46.435608 0.0005352601337 0.0009026167955 0.0009593039143 2.81276429e-05
146 4 -46.43941236 -46.437689 0.0004308388133 0.001033457602 0.001217708504 8.493289209e-05
147 4 -46.42719779 -46.428447 0.0003123031411 0.001046205542 0.002060081552 0.0002648722811
148 4 -46.43214384 -46.432255 2.778931736e-05 0.0007764309383 0.0006274201144 8.422342478e-05
149 4 -46.44173142 -46.442315 0.0001458948497 0.001093720132 0.002424436842 0.0003494901258
150 4 -46.43753976 -46.436613 0.0002316904349 0.0004707580741 0.0005321240457 4.141553814e-05
151 4 -46.43016845 -46.430825 0.0001641371658 0.001111271962 0.001399987143 9.358293901e-05
152 4 -46.43223554 -46.43312 0.0002211138628 0.000478747939 0.0007272771136 6.469996886e-05
153 4 -46.43412866 -46.434347 5.458441783e-05 0.0008961484365 0.001284451634 0.0001205989361
154 4 -46.42897529 -46.430573 0.0003994279997 0.0009277723435 0.001315746176 0.0001010271454
155 4 -46.44718669 -46.445665 0.0003804233703 0.001106000423 0.00180789159 0.000193909039
156 4 -46.43546217 -46.435898 0.0001089579954 0.000884146037 0.001869300939 0.0002273241389
157 4 -46.44054426 -46.442107 0.0003906853698 0.0007180983156 0.0006020930161 3.677802282e-05
158 4 -46.43524228 -46.434432 0.000202569184 0.0008196075576 0.001092982159 9.812455945e-05
159 4 -46.43834663 -46.436308 0.0005096564746 0.001229154095 0.001839150891 0.0001773898387
160 4 -46.42281783 -46.423938 0.0002800421532 0.00117134625 0.001463463016 0.0001527175113
161 4 -46.42677698 -46.428115 0.0003345055258 0.0008013415433 0.0008584497656 4.946782123e-05
162 4 -46.42545632 -46.4269 0.0003609201689 0.001172166522 0.001845719914 0.000200901298
163 4 -46.42266099 -46.421142 0.0003797482429 0.001268399207 0.001309150106 4.044421752e-05
164 4 -46.43059234 -46.432233 0.0004101650003 0.0006833852318 0.0007253109678 2.359142012e-05
165 4 -46.4303855 -46.429408 0.00024437578 0.0009147409439 0.001068327665 7.376652071e-05
166 4 -46.44539076 -46.445145 6.144013488e-05 0.0009143220577 0.001776038288 0.0002183909047
167 4 -46.43425566 -46.435868 0.0004030845436 0.001259214287 0.002376074704 0.0003125589795
168 4 -46.43957891 -46.439663 2.102256989e-05 0.00046486377 0.001119403413 0.0001173020445
169 4 -46.42596474 -46.428287 0.0005805657945 0.001337471284 0.001277000392 4.33992842e-05
170 4 -46.42261454 -46.424584 0.0004923643182 0.0008253901965 0.0008032957114 2.242417218e-05
171 4 -46.41051968 -46.413045 0.0006313294263 0.001131440911 0.001248322074 6.566598745e-05
172 4 -46.43474401 -46.436994 0.0005624970831 0.0008264182499 0.001331939188 0.0001743997568
173 4 -46.44391633 -46.443604 7.808364648e-05 0.0009663621881 0.001177046303 9.12955642e-05
174 4 -46.44031464 -46.439718 0.0001491608766 9.165810628e-07 0 2.490176835e-07
175 4 -46.43752437 -46.435527 0.0004993426839 0.001142275912 0.0009338393866 9.092539013e-05
176 4 -46.43450534 -46.434787 7.041455243e-05 0.001186058825 0.00117329195 5.945897074e-05
177 4 -46.43639772 -46.434929 0.000367180267 0.001249884897 0.001349491756 5.984927578e-05
178 4 -46.42648476 -46.426499 3.559382497e-06 0.00124729041 0.001248937949 3.938489441e-05
179 4 -46.43724106 -46.437025 5.401410669e-05 0.0006628641736 0.000938418883 7.647415317e-05
180 4 -46.4282403 -46.428937 0.0001741749739 0.001221084778 0.001286352984 4.100776404e-05
181 4 -46.44129226 -46.442516 0.0003059353818 0.0007010585549 0.00094855469 0.0001091769384
182 4 -46.43005122 -46.428736 0.0003288048885 0.001116263577 0.001424321593 8.377784691e-05
183 4 -46.43319314 -46.433359 4.146623278e-05 0.001190797216 0.001276381604 2.444700366e-05
184 4 -46.44029879 -46.438799 0.0003749478379 0.0006605146451 0.0008186940821 3.982290154e-05
185 4 -46.44164084 -46.441993 8.804054481e-05 0.0008420878236 0.001887735151 0.0002375847552
186 4 -46.43745721 -46.439033 0.0003939477246 0.0006632956196 0.000821568013 5.377268096e-05
187 4 -46.43644502 -46.436967 0.0001304938118 0.0009973087284 0.001482323514 0.0001453428352
188 4 -46.42730999 -46.427245 1.624744806e-05 0.00106240851 0.001293885621 0.0001015581741
189 4 -46.43887194 -46.438046 0.0002064844984 0.001216041873 0.001627288542 0.0001066247582
190 4 -46.4188506 -46.420083 0.0003081010542 0.001480804549 0.002395244873 0.0002687192375
191 4 -46.44617673 -46.445247 0.000232433163 0.0009225949134 0.001219330964 7.228209444e-05
192 4 -46.44515714 -46.446044 0.0002217153541 0.0008023864333 0.001305329077 0.0001218943362
193 4 -46.43599473 -46.434472 0.0003806824443 0.0008829212762 0.0008323340675 3.184582881e-05
194 4 -46.44334581 -46.44458 0.000308547872 0.0006894224233 0.0009744208536 5.404386895e-05
195 4 -46.44092567 -46.441776 0.0002125820942 0.001100985513 0.001339231869 8.790006264e-05
196 4 -46.4372418 -46.436389 0.0002132002705 0.001245399283 0.001786741168 0.0001388704945
197 4 -46.44566358 -46.446416 0.0001881057532 0.0006585562858 0.0006588778339 4.949513525e-05
198 4 -46.44961222 -46.449806 4.844468227e-05 0.001047916936 0.002135055034 0.0002705523881
199 4 -46.42486455 -46.427189 0.0005811137458 0.001152643951 0.001050788276 3.922286589e-05
200 4 -46.42603614 -46.427857 0.0004552155401 0.001141237937 0.001487666629 0.0001241983532
201 4 -46.44287839 -46.44004 0.0007095982814 0.0006951453101 0.000757202747 2.660386531e-05
202 4 -46.43698206 -46.437214 5.798452509e-05 0.0008770421887 0.001505586265 0.0001422697426
203 4 -46.42204396 -46.422628 0.0001460093556 0.0009663377078 0.001601713458 0.0002137891424
204 4 -46.4437315 -46.443535 4.912583169e-05 0.001156948954 0.001590304373 0.0001128040575
205 4 -46.43880377 -46.439922 0.0002795569477 0.001122035263 0.001530493385 0.0001058864052
206 4 -46.43747303 -46.437675 5.049336491e-05 0.001433062682 0.002440246094 0.0002977035501
207 4 -46.44467273 -46.445558 0.0002213185104 0.0008019025356 0.00113392416 9.38209315e-05
208 4 -46.43922672 -46.439106 3.018105766e-05 0.001217135331 0.001830731002 0.0001775180373
209 4 -46.44443519 -46.443073 0.0003405469463 0.0004534677616 0.0005766870902 3.171256806e-05
210 4 -46.44090666 -46.4397 0.0003016661327 0.0008473307853 0.001204174406 8.473115553e-05
211 4 -46.43656591 -46.436374 4.797847458e-05 0.001056809216 0.001461656594 0.0001519509741
212 4 -46.42641527 -46.426557 3.543188899e-05 0.0009403945898 0.001359624213 8.138804295e-05
213 4 -46.4333494 -46.434009 0.0001649004032 0.001024103537 0.001391131194 0.0001162329299
214 4 -46.43536535 -46.436262 0.0002241630993 0.001335748069 0.002503347159 0.0002959336601
215 4 -46.433434 -46.434505 0.0002677491758 0.001016908071 0.001041637173 5.074252346e-05
216 4 -46.43878494 -46.438768 4.234828662e-06 0.0009720256527 0.001098285027 5.524508226e-05
217 4 -46.438858 -46.440254 0.0003489999776 0.000470083818 0.0006069892915 6.142374673e-05
218 4 -46.42517619 -46.42286 0.0005790479033 0.0004916879849 0.0007365242698 7.710213454e-05
219 4 -46.41707845 -46.418078 0.0002498883511 0.001397367634 0.002028412187 0.0002179152719
220 4 -46.44064129 -46.440513 3.207266349e-05 0.0008477971492 0.001158189967 0.0001067500069
221 4 -46.40782262 -46.409824 0.0005003456329 0.00102691786 0.001759573812 0.000183442499
222 4 -46.44190361 -46.440329 0.0003936523134 0.0007012142931 0.0009534044263 7.384030353e-05
223 4 -46.43768078 -46.43773 1.23055665e-05 0.0006627653753 0.000926180328 7.662461894e-05
224 4 -46.41658079 -46.416525 1.394783559e-05 0.0008545746021 0.0007573664899 4.763425458e-05
225 4 -46.44100672 -46.440293 0.0001784290016 0.0008452475772 0.0007725386722 1.865022131e-05
226 4 -46.44057378 -46.43839 0.0005459448532 0.0007201911496 0.0005612022808 3.509263757e-05
227 4 -46.44166767 -46.438916 0.0006879180708 0.0008434345195 0.001650878554 0.0001848552358
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.9933445 -279.068761 0.003142354694 1.692350986 1.756353161 0.01395494688
229 24 -279.824043 -279.784296 0.001656124829 0.7982889465 0.9057668891 0.02170616886
230 24 -279.9037473 -279.901657 8.709478071e-05 0.2638797285 0.001565946359 0.01238187304
231 24 -279.6000076 -279.584238 0.0006570669246 1.126704672 1.035572248 0.02492910919
232 24 -279.8240448 -279.784283 0.001656743551 0.7982838922 0.9056396189 0.02167281211
233 24 -279.2868818 -279.302158 0.0006365092343 1.664561243 1.771965137 0.02794138066
234 24 -279.5809766 -279.55564 0.001055690634 1.439501475 1.405626506 0.02415417041
235 24 -279.1691231 -279.246939 0.003242329337 0.645080869 0.4813964151 0.02762371824
236 24 -279.2868842 -279.302157 0.0006363647611 1.664567923 1.771953347 0.02793917258
237 24 -279.1691725 -279.246935 0.003240102786 0.643593655 0.4809484798 0.02760921949
238 24 -279.9037232 -279.896025 0.0003207580953 0.2643627222 0.01060549839 0.01235429699
239 24 -279.6000665 -279.584237 0.0006595620478 1.12752835 1.035836121 0.02497289389
240 24 -279.0733379 -279.124427 0.002128710871 1.686738268 1.809545887 0.02533541948
241 24 -279.3444908 -279.379366 0.001453131518 1.03150185 0.8982692706 0.0260993512
242 24 -279.3444665 -279.37937 0.001454313795 1.031357972 0.898081355 0.02608290644
243 24 -279.0733367 -279.124427 0.002128762405 1.686734213 1.809523374 0.02532935023
244 24 -279.9037473 -279.901657 8.709478088e-05 0.2638797295 0.001570374478 0.01238087408
245 24 -279.8252467 -279.79264 0.001358613437 0.7268828751 0.8392614852 0.02284094444
246 24 -279.9037232 -279.896025 0.000320758095 0.2643627211 0.01060243293 0.01235457403
247 24 -279.1096371 -279.206496 0.004035787772 0.4293919986 0.005326518563 0.02510842567
248 24 -279.5809796 -279.55564 0.001055816243 1.439502132 1.4056319 0.02415493168
249 24 -279.8252596 -279.79264 0.001359150408 0.7268701068 0.8392625708 0.02283895029
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.2194302 -345.175835 0.001453172219 1.275673678 1.057395322 0.04310171166
251 30 -346.429982 -346.361714 0.002275600797 1.076088445 1.220284939 0.03617125858
252 30 -345.9303869 -345.795524 0.004495429174 1.897442148 2.112860875 0.04280224386
253 30 -345.1833935 -345.164602 0.0006263839319 1.802396421 1.765832199 0.04720382489
254 30 -346.581828 -346.593523 0.0003898318776 0.4532938043 0.01148867129 0.03107683229
255 30 -346.4338667 -346.396186 0.001256021977 1.048659332 0.9954683928 0.03766535662
256 30 -345.2743022 -345.319406 0.001503458685 1.774319705 1.772040852 0.04684953889
257 30 -345.5338346 -345.594794 0.002031981587 1.943466053 1.516014157 0.05228957785
258 30 -346.0026767 -345.98566 0.000567222357 1.803644087 1.406252265 0.04772544092
259 30 -345.4676107 -345.383994 0.002787223882 1.244677864 0.963574308 0.04427040903
260 30 -346.5816282 -346.582564 3.11945428e-05 0.4532683294 0.0126740587 0.03114950228
261 30 -345.3599273 -345.452139 0.003073724179 2.908866087 2.787719406 0.05841941474
262 30 -346.5818279 -346.593523 0.0003898369304 0.4533012419 0.01148834 0.03107779145
263 30 -345.3672438 -345.281949 0.002843160236 1.91939834 1.873142686 0.0435442434
264 30 -345.9347559 -345.928661 0.0002031635502 2.391427168 2.100874472 0.04806343557
265 30 -345.0310079 -345.111657 0.002688301904 3.12119727 3.358068319 0.06214041225
266 30 -346.4270343 -346.367123 0.001997042705 1.167052089 1.335797131 0.03690005465
267 30 -346.5815755 -346.582565 3.298295771e-05 0.453313129 0.01254743735 0.03114622386
268 30 -344.9341241 -344.91356 0.0006854703753 3.095105635 3.441834403 0.06470500225
269 30 -345.9596415 -345.836703 0.004097950143 1.535694729 1.608769148 0.03687014661
270 30 -345.0396567 -344.984307 0.001844989309 2.360631294 2.542628782 0.05009603051
271 30 -346.430239 -346.393931 0.001210266978 1.241141422 1.211680725 0.03909066075
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1105.590096 -1105.601723 0.0001162691945 30.78912716 31.39853886 0.2186117183
273 100 -1099.540807 -1099.673012 0.001322053636 32.04330344 32.03167218 0.2116981856
274 100 -1121.631189 -1121.31506 0.003161289851 20.74421158 20.81076453 0.1963931548
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9037235 -279.911828 0.0003376874664 0.2643635005 0.002753093533 0.01258479451
276 48 -554.5134345 -555.359452 0.01762536412 0.7185343357 0.003020630398 0.0312489308
277 40 -459.3955427 -459.216162 0.004484516808 3.996419661 5.0461364 0.05618941544
278 40 -460.7264324 -461.144076 0.01044108928 0.7059327031 0.005582740008 0.03074471674
279 24 -279.8104002 -279.635146 0.007302257305 0.9227608459 1.288799837 0.02012876035
280 30 -346.5818289 -346.592525 0.000356535416 0.4532936548 0.008446203407 0.0307881804
281 30 -345.9839124 -345.744506 0.007980212952 2.680177524 3.124961367 0.05784101107
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.98798689 -66.990732 0.0003431390067 3.827416858e-14 0 6.468494721e-15
283 8 -72.96628082 -72.957807 0.001059227092 1.211802368e-13 0 1.920508746e-14
284 8 -94.143688 -94.145745 0.000257125591 3.721624509e-14 0 4.402582812e-15
285 8 -94.55735557 -94.554682 0.0003341959077 1.187850045e-14 0 1.781925544e-15
286 8 -79.41145355 -79.438363 0.003363681662 1.009702985e-13 0 1.500832155e-14
287 8 -69.62604251 -69.627817 0.0002218111013 2.680009461e-14 0 4.031208238e-15
288 8 -82.60385322 -82.604907 0.0001317222645 1.740759388e-14 0 2.855643962e-15
289 8 14.88830285 14.89048 0.0002721437311 9.750695944e-13 0 1.413039246e-13
290 8 -94.36280437 -94.367599 0.0005993284981 8.971621413e-15 0 1.482256275e-15
291 8 -89.25125222 -89.248227 0.0003781519376 1.243661168e-14 0 2.166561201e-15
292 8 -87.21491181 -87.211997 0.0003643507801 1.251889203e-14 0 1.771008109e-15
293 8 -93.65939482 -93.66897 0.001196897079 3.305428338e-15 0 5.541819129e-16
294 8 -7.985570317 -7.989166 0.0004494603313 8.786213709e-13 0 1.390927891e-13
295 8 -84.98384269 -84.982834 0.0001260857712 3.980899734e-15 0 5.70434903e-16
296 8 -92.53135011 -92.536373 0.0006278606476 2.967469007e-14 0 4.816893412e-15
297 8 -26.78616966 -26.77612 0.001256206936 3.102800558e-13 0 5.146052611e-14
298 8 -77.54581017 -77.544107 0.000212895695 1.264178492e-14 0 1.875814319e-15
299 8 -80.11383462 -80.114217 4.779791474e-05 1.331202698e-14 0 2.16117633e-15
300 8 -42.14006184 -42.143041 0.0003723953139 2.822963049e-13 0 4.750067913e-14
301 8 -91.04165426 -91.040671 0.0001229072395 7.485676725e-15 0 1.098441361e-15
302 8 -84.49883137 -84.499231 4.995374845e-05 7.866445923e-14 0 1.379546072e-14
303 8 -61.82539003 -61.825173 2.712926298e-05 3.173102543e-14 0 5.437779856e-15
304 8 -91.14446311 -91.156873 0.001551236432 1.097653015e-14 0 1.855223512e-15
305 8 -54.6438759 -54.658744 0.001858512894 3.475829345e-13 0 5.961273351e-14
306 8 -72.27918158 -72.277255 0.0002408221965 4.180061622e-15 0 6.816017658e-16
307 8 -74.92643999 -74.923334 0.0003882483241 2.815607609e-14 0 3.88780443e-15
308 8 -64.81821986 -64.798066 0.002519232997 1.06936381e-13 0 1.408638831e-14
309 8 -93.02801971 -93.048342 0.002540285949 2.076756428e-14 0 3.310565312e-15
310 8 -64.38349274 -64.38702 0.0004409073135 2.678134825e-14 0 3.622247178e-15
311 8 -88.38039336 -88.352871 0.003440294919 1.265255655e-13 0 1.64860349e-14
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.76546353 -16.763625 0.0009192671691 1.212699512e-15 0 4.857225733e-16
313 2 16.31338414 16.314145 0.0003804315827 1.182778926e-12 0 4.12882691e-13
314 2 -21.20848354 -21.209071 0.000293730953 3.189326646e-15 0 1.063956697e-15
315 2 -15.78052762 -15.780524 1.811103151e-06 6.202317566e-14 0 2.24201083e-14
316 2 -19.00258978 -19.002205 0.0001923905217 1.926854485e-14 0 6.952960227e-15
317 2 -22.62176643 -22.620568 0.0005992168809 2.884911378e-15 0 1.045460015e-15
318 2 4.096808665 4.096885 3.816758895e-05 3.741786302e-13 0 1.404385867e-13
319 2 56.26172312 56.26276 0.0005184381272 8.366301526e-12 0 2.721097327e-12
320 2 -22.58744328 -22.585113 0.001165141578 9.78123182e-15 0 3.98755103e-15
321 2 -21.79543706 -21.795501 3.197206474e-05 1.275549143e-15 0 4.255854928e-16
322 2 33.109308 33.110078 0.0003850009294 2.274763793e-12 0 7.09025431e-13
323 2 -20.8844222 -20.885998 0.0007878975451 1.106051853e-15 0 3.978299172e-16
324 2 -23.5961218 -23.601336 0.002607101423 3.006899778e-15 0 1.102224775e-15
325 2 -23.2077541 -23.207313 0.0002205521151 1.180614329e-15 0 4.332727861e-16
326 2 -19.89740233 -19.898089 0.0003433340573 2.424451516e-14 0 9.880984919e-15
327 2 -23.40693176 -23.405474 0.0007288777524 9.708316041e-16 0 3.2439329e-16
328 2 -4.781947343 -4.781324 0.0003116714657 3.680136216e-13 0 1.166613102e-13
329 2 -18.86515602 -18.864936 0.0001100117393 6.877560573e-16 0 2.220446049e-16
330 2 -17.81226516 -17.813086 0.0004104196556 3.255642948e-15 0 9.957312752e-16
331 2 -11.19716174 -11.197201 1.963019423e-05 8.250084101e-14 0 2.777321197e-14
332 2 -23.6830762 -23.696705 0.0068144002 9.960070097e-16 0 3.171652755e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.07841389 -19.075994 0.0006049723398 1.018652714e-13 0 2.024703286e-14
334 4 -34.87211108 -34.873619 0.0003769809051 8.249991772e-16 0 2.174186757e-16
335 4 -43.95972558 -43.950003 0.002430643777 4.180799486e-15 0 1.071733848e-15
336 4 -40.98585219 -40.991909 0.001514202439 1.189054378e-14 0 2.733653148e-15
337 4 -43.46008546 -43.453929 0.001539113897 3.655486063e-14 0 9.878493513e-15
338 4 -42.69085859 -42.686077 0.001195398517 2.146506265e-15 0 5.485520892e-16
339 4 -33.22059813 -33.224653 0.001013718033 7.591035762e-16 0 1.572815952e-16
340 4 -26.86377414 -26.862709 0.0002662848564 5.725711045e-14 0 1.369043767e-14
341 4 -25.51604685 -25.519883 0.0009590377171 1.658584347e-15 0 4.255854928e-16
342 4 3.460132383 3.463071 0.0007346541946 2.182699391e-13 0 5.340866638e-14
343 4 -31.59395144 -31.59595 0.0004996411987 1.017068833e-15 0 2.477763365e-16
344 4 -45.09577193 -45.100466 0.001173517475 6.496770062e-15 0 1.517577916e-15
345 4 -46.0469023 -46.052258 0.001338926013 1.781985772e-15 0 4.487151391e-16
346 4 -30.00338997 -30.001189 0.0005502420541 9.613811837e-16 0 2.509566629e-16
347 4 -22.85498614 -22.8504 0.001146535079 9.387787506e-16 0 2.312964635e-16
348 4 -9.16225517 -9.164691 0.0006089575763 2.206180903e-13 0 5.62426263e-14
349 4 -24.14468815 -24.150343 0.001413711299 1.120647477e-15 0 2.457524924e-16
350 4 -46.43557172 -46.426795 0.002194180268 1.341245294e-15 0 3.064678141e-16
351 4 -28.45561445 -28.451145 0.001117361714 9.07054775e-15 0 2.577220844e-15
352 4 40.34030176 40.341566 0.0003160603757 1.50502252e-12 0 3.054972905e-13
353 4 19.61809163 19.617912 4.490843383e-05 1.698568363e-12 0 4.18785676e-13
354 4 -26.95690787 -26.954384 0.0006309677493 7.906077178e-16 0 2.046973702e-16
355 4 -46.32832628 -46.323696 0.001157569313 3.260002833e-15 0 8.806612846e-16
356 4 -45.82138829 -45.828947 0.001889677937 4.084847847e-14 0 1.175275155e-14
357 4 -38.16589812 -38.16029 0.001402029393 5.456636046e-16 0 1.249000903e-16
358 4 -32.91421743 -32.919741 0.001380892167 3.810082848e-13 0 1.096207905e-13
359 4 -41.26211046 -41.272675 0.002641135637 5.547738101e-14 0 1.600581974e-14
360 4 -39.75017786 -39.753322 0.0007860339419 1.510993213e-15 0 3.589263898e-16
361 4 -37.55547526 -37.547435 0.002010064278 2.658340647e-14 0 6.28828225e-15
362 4 -36.52953089 -36.52595 0.0008952228418 1.286374366e-15 0 3.654484123e-16
363 4 -45.01232242 -45.016087 0.0009411446299 3.071164652e-15 0 8.050562531e-16

20
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod Normal file
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**************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000485 0.000601 0.061564 0.076587
Displaced_BCC.xyz 9 486 0.002661 0.002932 0.088772 0.113705
Displaced_FCC.xyz 9 432 0.001164 0.001236 0.042531 0.054431
Elastic_BCC.xyz 100 200 0.000296 0.000303 0.000007 0.000011
Elastic_FCC.xyz 100 400 0.000264 0.000323 0.000114 0.000167
GSF_110.xyz 22 528 0.001471 0.001831 0.022262 0.037345
GSF_112.xyz 22 660 0.001658 0.002080 0.043744 0.069580
Liquid.xyz 3 300 0.001533 0.001979 0.208901 0.265429
Surface.xyz 7 236 0.006933 0.008921 0.035684 0.076213
Volume_A15.xyz 30 240 0.000826 0.001268 0.000000 0.000000
Volume_BCC.xyz 21 42 0.000804 0.001663 0.000000 0.000000
Volume_FCC.xyz 31 124 0.001122 0.001284 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.000808 0.001667 0.049418 0.094072
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

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examples/PACKAGES/pod/Ta_Quadratic/in.fitpod Normal file
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# Demonstrate fitpod for POD potential
units metal
fitpod Ta_param.pod Ta_data.pod

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examples/PACKAGES/pod/Ta_Quadratic/in.pod Normal file
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# Demonstrate POD Ta potential
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
units metal
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable ny equal ${nrep}
variable nz equal ${nrep}
boundary p p p
lattice bcc $a
region box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box 1 box
create_atoms 1 box
mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
# Setup output
thermo 10
thermo_modify norm yes
# Set up NVE run
timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes
# Run MD
velocity all create 300.0 4928459 loop geom
fix 1 all nve
run ${nsteps}