documentation and examples
This commit is contained in:
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9
examples/PACKAGES/pod/InP/InP_centroids.pod
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9
examples/PACKAGES/pod/InP/InP_centroids.pod
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centroids: 8
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607
examples/PACKAGES/pod/InP/InP_coefficients.pod
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607
examples/PACKAGES/pod/InP/InP_coefficients.pod
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|
||||
8.819992
|
||||
-11.235022
|
||||
0.504319
|
||||
-0.541901
|
||||
-2.140775
|
||||
0.123051
|
||||
1534.572721
|
||||
546.439498
|
||||
-1444.424864
|
||||
-5459.323939
|
||||
-52.454952
|
||||
2.219270
|
||||
76.918333
|
||||
88.002989
|
||||
-6.500313
|
||||
1.773176
|
||||
11.330731
|
||||
-0.328410
|
||||
0.823224
|
||||
-1.019337
|
||||
-1.133545
|
||||
-0.208611
|
||||
2501.324907
|
||||
3545.715003
|
||||
-4608.490130
|
||||
2923.155708
|
||||
-37.981021
|
||||
-49.641959
|
||||
89.134040
|
||||
-32.647515
|
||||
0.496357
|
||||
1.676540
|
||||
2.419208
|
||||
3.122471
|
||||
-0.954858
|
||||
-0.733537
|
||||
0.793281
|
||||
-1.504076
|
||||
-2701.690060
|
||||
-2248.982987
|
||||
5969.829579
|
||||
-1168.494290
|
||||
63.809510
|
||||
21.732591
|
||||
-123.940207
|
||||
25.411604
|
||||
4.532029
|
||||
-3.357758
|
||||
-5.109263
|
||||
0.202613
|
||||
-0.339567
|
||||
0.932445
|
||||
-0.052674
|
||||
-0.099175
|
||||
@ -1,20 +1,21 @@
|
||||
file_format extxyz
|
||||
file_extension xyz
|
||||
|
||||
path_to_training_data_set "../Ta/XYZ"
|
||||
path_to_test_data_set "../Ta/XYZ"
|
||||
path_to_training_data_set "XYZ"
|
||||
path_to_test_data_set "XYZ"
|
||||
path_to_environment_configuration_set "XYZ"
|
||||
|
||||
fitting_weight_energy 100.0
|
||||
fitting_weight_force 1.0
|
||||
fitting_regularization_parameter 1e-10
|
||||
fitting_regularization_parameter 1e-12
|
||||
|
||||
error_analysis_for_training_data_set 1
|
||||
error_analysis_for_test_data_set 0
|
||||
|
||||
# Add the following basename to the name of output files
|
||||
basename_for_output_files Ta
|
||||
basename_for_output_files InP
|
||||
|
||||
# number of digits after the decimal point for pod coefficients
|
||||
precision_for_pod_coefficients 5
|
||||
precision_for_pod_coefficients 6
|
||||
|
||||
|
||||
1
examples/PACKAGES/pod/InP/InP_fit.pod
Normal file
1
examples/PACKAGES/pod/InP/InP_fit.pod
Normal file
@ -0,0 +1 @@
|
||||
fitpod InP_param.pod InP_data.pod
|
||||
@ -1,13 +1,13 @@
|
||||
# Demonstrate POD Ta potential
|
||||
# Demonstrate POD potential for InP
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
variable a equal 5.83
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
# generate the box and atom positions using a FCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable ny equal ${nrep}
|
||||
@ -15,17 +15,17 @@ variable nz equal ${nrep}
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice diamond $a
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
mass 1 180.88
|
||||
create_box 2 box
|
||||
create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
|
||||
|
||||
mass 1 114.76
|
||||
mass 2 30.98
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||
pair_coeff * * InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In P
|
||||
|
||||
# Setup output
|
||||
|
||||
@ -44,4 +44,3 @@ velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
|
||||
|
||||
48
examples/PACKAGES/pod/InP/InP_param.pod
Normal file
48
examples/PACKAGES/pod/InP/InP_param.pod
Normal file
@ -0,0 +1,48 @@
|
||||
# chemical element symbols
|
||||
species In P
|
||||
|
||||
# periodic boundary conditions
|
||||
pbc 1 1 1
|
||||
|
||||
# inner cut-off radius
|
||||
rin 0.8
|
||||
|
||||
# outer cut-off radius
|
||||
rcut 5.0
|
||||
|
||||
# use only for enviroment-adaptive potentials
|
||||
number_of_environment_clusters 2
|
||||
|
||||
# principal_components of local descriptors
|
||||
number_of_principal_components 2
|
||||
|
||||
# polynomial degrees for radial basis functions
|
||||
bessel_polynomial_degree 4
|
||||
inverse_polynomial_degree 8
|
||||
|
||||
# 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_angular_degree 4
|
||||
|
||||
# four-body linear POD potential
|
||||
fourbody_number_radial_basis_functions 4
|
||||
fourbody_angular_degree 2
|
||||
|
||||
# five-body linear POD potential
|
||||
fivebody_number_radial_basis_functions 0
|
||||
fivebody_angular_degree 0
|
||||
|
||||
# six-body linear POD potential
|
||||
sixbody_number_radial_basis_functions 0
|
||||
sixbody_angular_degree 0
|
||||
|
||||
# seven-body linear POD potential
|
||||
sevenbody_number_radial_basis_functions 0
|
||||
sevenbody_angular_degree 0
|
||||
|
||||
605
examples/PACKAGES/pod/InP/InP_projection_matrix.pod
Normal file
605
examples/PACKAGES/pod/InP/InP_projection_matrix.pod
Normal file
@ -0,0 +1,605 @@
|
||||
projection_matrix: 604
|
||||
-0.004243814352167
|
||||
-0.000448397839713
|
||||
-0.016983432235848
|
||||
-0.001966255722913
|
||||
0.029010522561179
|
||||
0.003762443132787
|
||||
0.039911387659253
|
||||
0.005314048931287
|
||||
0.062720732404074
|
||||
0.003974941916687
|
||||
0.149105158115930
|
||||
-0.006385178431929
|
||||
-0.012144265525053
|
||||
0.000691773161962
|
||||
-0.048756265240017
|
||||
0.003162850333944
|
||||
0.088936305131128
|
||||
-0.007476564488709
|
||||
0.097191101104149
|
||||
-0.012420842104229
|
||||
0.049530921529631
|
||||
-0.007497348608745
|
||||
-0.061866651906812
|
||||
0.019069047297503
|
||||
-0.000492419081414
|
||||
-0.000293862032664
|
||||
-0.000002635581044
|
||||
-0.000003065342642
|
||||
-0.000168331478341
|
||||
-0.000105808377301
|
||||
-0.000004173787128
|
||||
-0.000018813205626
|
||||
-0.000108880499290
|
||||
-0.000076115651045
|
||||
-0.007951266916205
|
||||
-0.005095861985029
|
||||
-0.000044609617755
|
||||
-0.000050327409131
|
||||
-0.002723300141994
|
||||
-0.001834663825885
|
||||
-0.000070415842279
|
||||
-0.000310522263376
|
||||
-0.001765120688164
|
||||
-0.001315649797538
|
||||
-0.023386281521888
|
||||
-0.016474739963351
|
||||
-0.000147608215330
|
||||
-0.000179462143587
|
||||
-0.008051097347282
|
||||
-0.005979346101489
|
||||
-0.000236412343751
|
||||
-0.001069954403330
|
||||
-0.005246794465748
|
||||
-0.004319468842899
|
||||
-0.044836507594739
|
||||
-0.032241019339557
|
||||
-0.000254445061629
|
||||
-0.000246893489913
|
||||
-0.015410082140288
|
||||
-0.011595307648319
|
||||
-0.000391867170232
|
||||
-0.001493048009616
|
||||
-0.010023404295316
|
||||
-0.008215226532129
|
||||
-0.107847451495494
|
||||
-0.049206897409385
|
||||
-0.000392461393943
|
||||
-0.000124685472075
|
||||
-0.036393564644511
|
||||
-0.017006992346809
|
||||
-0.000459511508882
|
||||
-0.000666682587776
|
||||
-0.023190595633852
|
||||
-0.011435928903553
|
||||
-0.001341168054356
|
||||
-0.000281383852822
|
||||
0.000003694560286
|
||||
0.000003287833275
|
||||
-0.000446021587457
|
||||
-0.000093772897761
|
||||
0.000001366336946
|
||||
0.000000027954934
|
||||
-0.000290967051453
|
||||
-0.000049203783622
|
||||
-0.021518914070270
|
||||
-0.004460723381491
|
||||
0.000061825830435
|
||||
0.000052639132893
|
||||
-0.007153233284514
|
||||
-0.001481563630289
|
||||
0.000023344261861
|
||||
-0.000000339443387
|
||||
-0.004665571294319
|
||||
-0.000772955013055
|
||||
-0.066587276364908
|
||||
-0.011665225758550
|
||||
0.000203643521773
|
||||
0.000183330009709
|
||||
-0.022114086481450
|
||||
-0.003833740586571
|
||||
0.000074842179097
|
||||
0.000001292689915
|
||||
-0.014431221162836
|
||||
-0.001915929630527
|
||||
-0.098375048130725
|
||||
-0.008053805924953
|
||||
0.000322027105115
|
||||
0.000203332502638
|
||||
-0.032572603420125
|
||||
-0.002412861885039
|
||||
0.000137395632220
|
||||
-0.000024561841338
|
||||
-0.021299177220420
|
||||
-0.000836965788501
|
||||
-0.077623486339473
|
||||
0.002278581077192
|
||||
0.000322312533464
|
||||
-0.000058415175290
|
||||
-0.025601721505924
|
||||
0.001125685127836
|
||||
0.000201022951052
|
||||
-0.000092745232701
|
||||
-0.016728404128161
|
||||
0.001243816573311
|
||||
-0.003805362289692
|
||||
-0.000202499178320
|
||||
-0.000021541514327
|
||||
-0.000031293333450
|
||||
-0.001280735995282
|
||||
-0.000077837017648
|
||||
-0.000799104770912
|
||||
0.000049892170553
|
||||
-0.000990678233878
|
||||
-0.000057972933150
|
||||
-0.061167917475045
|
||||
-0.001670533450180
|
||||
-0.000313471258490
|
||||
-0.000408760242699
|
||||
-0.020575877527556
|
||||
-0.000694072585444
|
||||
-0.012850521006094
|
||||
0.001086502812555
|
||||
-0.015907657538993
|
||||
-0.000485067914821
|
||||
-0.202534794887672
|
||||
0.006078023099047
|
||||
-0.000840799345901
|
||||
-0.000854656703289
|
||||
-0.068076832515629
|
||||
0.001699727176750
|
||||
-0.042729778249634
|
||||
0.005347374162475
|
||||
-0.052627119107608
|
||||
0.001460759058382
|
||||
-0.241127224303136
|
||||
0.032984103283574
|
||||
-0.000897811435368
|
||||
-0.000113825913441
|
||||
-0.081050853500115
|
||||
0.010766585150484
|
||||
-0.050966880119687
|
||||
0.010312462105552
|
||||
-0.062497571207214
|
||||
0.008679133850273
|
||||
-0.063681436296054
|
||||
0.011767279839477
|
||||
-0.001559125583916
|
||||
-0.001501080151139
|
||||
-0.022088293229762
|
||||
0.003004703660736
|
||||
-0.014068818756900
|
||||
0.000646687827478
|
||||
-0.017160642621993
|
||||
0.001780114246086
|
||||
-0.000068041068811
|
||||
-0.000114301484463
|
||||
-0.000000367291189
|
||||
-0.000000692692885
|
||||
-0.000023270053209
|
||||
-0.000039357456980
|
||||
-0.000000158370961
|
||||
-0.000000247503787
|
||||
-0.004530069319205
|
||||
-0.008098866063646
|
||||
-0.000024941600163
|
||||
-0.000045651426116
|
||||
-0.001551774477182
|
||||
-0.002787523492629
|
||||
-0.000010819192006
|
||||
-0.000016408970965
|
||||
0.023461418895442
|
||||
0.046121961672639
|
||||
0.000148796976912
|
||||
0.000283887511935
|
||||
0.008085150870850
|
||||
0.015939558405832
|
||||
0.000067535669401
|
||||
0.000104875068210
|
||||
0.065033210746072
|
||||
0.127078014374112
|
||||
0.000324152570957
|
||||
0.000497651079924
|
||||
0.022320143677641
|
||||
0.043627492907257
|
||||
0.000140916588128
|
||||
0.000184923898247
|
||||
-0.000167561718265
|
||||
-0.000142419756156
|
||||
-0.000000692502412
|
||||
-0.000000501670729
|
||||
-0.000057155487514
|
||||
-0.000049831024729
|
||||
0.000000207997493
|
||||
0.000000273762495
|
||||
-0.010845106252368
|
||||
-0.009520281495239
|
||||
-0.000047292171440
|
||||
-0.000033261906929
|
||||
-0.003703412100727
|
||||
-0.003332451408544
|
||||
0.000013930274327
|
||||
0.000017913623855
|
||||
0.056946149585956
|
||||
0.047765886762146
|
||||
0.000281576513299
|
||||
0.000225307551103
|
||||
0.019492513980010
|
||||
0.016838974330287
|
||||
-0.000084054059133
|
||||
-0.000112926845235
|
||||
0.112453156055799
|
||||
0.074225697560025
|
||||
0.000563813636938
|
||||
0.000339274035506
|
||||
0.038295019215198
|
||||
0.026034893927783
|
||||
-0.000155952002882
|
||||
-0.000169037255371
|
||||
-0.000444601427715
|
||||
-0.000229035159636
|
||||
0.000001001161119
|
||||
0.000000518684452
|
||||
-0.000148074552704
|
||||
-0.000076759590976
|
||||
-0.000000627425698
|
||||
-0.000000824370190
|
||||
-0.028440347773717
|
||||
-0.013685567792505
|
||||
0.000067778049176
|
||||
0.000032758466350
|
||||
-0.009466552819189
|
||||
-0.004578819227112
|
||||
-0.000038685102217
|
||||
-0.000046759090854
|
||||
0.157389361507046
|
||||
0.056878643804038
|
||||
-0.000405025462965
|
||||
-0.000213671493662
|
||||
0.052324137472395
|
||||
0.018933274335553
|
||||
0.000203147566276
|
||||
0.000218299918859
|
||||
0.245967893998624
|
||||
0.024575433341962
|
||||
-0.000754452416584
|
||||
-0.000209604853992
|
||||
0.081544840674947
|
||||
0.007743464161359
|
||||
0.000349367419741
|
||||
0.000209064852207
|
||||
-0.001230136588862
|
||||
-0.000337531532999
|
||||
-0.000007137707136
|
||||
-0.000010431721982
|
||||
-0.000413846800457
|
||||
-0.000115463923562
|
||||
-0.000002766814333
|
||||
-0.000004181778913
|
||||
-0.078699017434422
|
||||
-0.016465828563563
|
||||
-0.000400632373361
|
||||
-0.000507567012697
|
||||
-0.026460121750950
|
||||
-0.005630473407170
|
||||
-0.000151421376173
|
||||
-0.000195447572282
|
||||
0.468155853700693
|
||||
0.034823482766763
|
||||
0.001805690344462
|
||||
0.001521766130495
|
||||
0.157268809833729
|
||||
0.012079599694503
|
||||
0.000653304625520
|
||||
0.000522483743620
|
||||
0.602381431761162
|
||||
-0.079991950959401
|
||||
0.002295801196837
|
||||
-0.000242138286832
|
||||
0.202444343814270
|
||||
-0.026482064831284
|
||||
0.000861364047583
|
||||
-0.000238214039069
|
||||
-0.012226896113148
|
||||
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||||
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||||
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|
||||
1932
examples/PACKAGES/pod/InP/InP_training_analysis.pod
Normal file
1932
examples/PACKAGES/pod/InP/InP_training_analysis.pod
Normal file
File diff suppressed because it is too large
Load Diff
27
examples/PACKAGES/pod/InP/InP_training_errors.pod
Normal file
27
examples/PACKAGES/pod/InP/InP_training_errors.pod
Normal file
@ -0,0 +1,27 @@
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
--------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
--------------------------------------------------------------------------------------------
|
||||
Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000
|
||||
EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988
|
||||
Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527
|
||||
Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031
|
||||
aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748
|
||||
aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263
|
||||
aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490
|
||||
iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986
|
||||
iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972
|
||||
s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057
|
||||
s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977
|
||||
s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432
|
||||
s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989
|
||||
s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761
|
||||
s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467
|
||||
s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041
|
||||
s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398
|
||||
vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631
|
||||
vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840
|
||||
--------------------------------------------------------------------------------------------
|
||||
All files 1894 118214 0.000413 0.000614 0.011846 0.020437
|
||||
--------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
16
examples/PACKAGES/pod/InP/README.md
Normal file
16
examples/PACKAGES/pod/InP/README.md
Normal file
@ -0,0 +1,16 @@
|
||||
### POD example for InP
|
||||
|
||||
We will fit a potential to the `InP` training data in the `XYZ` directory, which houses `.xyz` files
|
||||
|
||||
Please download the training data from [the repo](https://github.com/cesmix-mit/pod-examples/tree/main/JCP2023_InP/XYZ)
|
||||
|
||||
Fit POD with
|
||||
|
||||
lmp -in InP_fit.pod
|
||||
|
||||
This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with
|
||||
|
||||
lmp -in InP_mdrun.pod
|
||||
|
||||
|
||||
|
||||
10
examples/PACKAGES/pod/InP/XYZ/Bulk.xyz
Normal file
10
examples/PACKAGES/pod/InP/XYZ/Bulk.xyz
Normal file
@ -0,0 +1,10 @@
|
||||
8
|
||||
Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T"
|
||||
In 0.0 0.0 0.0 -0.0 -0.0 -0.0
|
||||
In 2.915 0.0 2.915 -0.0 -0.0 0.0
|
||||
In 0.0 2.915 2.915 -0.0 0.0 -0.0
|
||||
In 2.915 2.915 0.0 -0.0 0.0 0.0
|
||||
P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0
|
||||
P 4.3725 1.4575 1.4575 0.0 0.0 0.0
|
||||
P 1.4575 4.3725 1.4575 0.0 -0.0 0.0
|
||||
P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0
|
||||
2616
examples/PACKAGES/pod/InP/XYZ/EOS.xyz
Normal file
2616
examples/PACKAGES/pod/InP/XYZ/EOS.xyz
Normal file
File diff suppressed because it is too large
Load Diff
3460
examples/PACKAGES/pod/InP/XYZ/Shear.xyz
Normal file
3460
examples/PACKAGES/pod/InP/XYZ/Shear.xyz
Normal file
File diff suppressed because it is too large
Load Diff
1630
examples/PACKAGES/pod/InP/XYZ/Strain.xyz
Normal file
1630
examples/PACKAGES/pod/InP/XYZ/Strain.xyz
Normal file
File diff suppressed because it is too large
Load Diff
11772
examples/PACKAGES/pod/InP/XYZ/aIn.xyz
Normal file
11772
examples/PACKAGES/pod/InP/XYZ/aIn.xyz
Normal file
File diff suppressed because it is too large
Load Diff
4578
examples/PACKAGES/pod/InP/XYZ/aP.xyz
Normal file
4578
examples/PACKAGES/pod/InP/XYZ/aP.xyz
Normal file
File diff suppressed because it is too large
Load Diff
4360
examples/PACKAGES/pod/InP/XYZ/aa.xyz
Normal file
4360
examples/PACKAGES/pod/InP/XYZ/aa.xyz
Normal file
File diff suppressed because it is too large
Load Diff
8979
examples/PACKAGES/pod/InP/XYZ/iIn.xyz
Normal file
8979
examples/PACKAGES/pod/InP/XYZ/iIn.xyz
Normal file
File diff suppressed because it is too large
Load Diff
21900
examples/PACKAGES/pod/InP/XYZ/iP.xyz
Normal file
21900
examples/PACKAGES/pod/InP/XYZ/iP.xyz
Normal file
File diff suppressed because it is too large
Load Diff
7986
examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz
Normal file
7986
examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz
Normal file
File diff suppressed because it is too large
Load Diff
4752
examples/PACKAGES/pod/InP/XYZ/s_aP.xyz
Normal file
4752
examples/PACKAGES/pod/InP/XYZ/s_aP.xyz
Normal file
File diff suppressed because it is too large
Load Diff
1188
examples/PACKAGES/pod/InP/XYZ/s_aa.xyz
Normal file
1188
examples/PACKAGES/pod/InP/XYZ/s_aa.xyz
Normal file
File diff suppressed because it is too large
Load Diff
9648
examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz
Normal file
9648
examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz
Normal file
File diff suppressed because it is too large
Load Diff
22579
examples/PACKAGES/pod/InP/XYZ/s_iP.xyz
Normal file
22579
examples/PACKAGES/pod/InP/XYZ/s_iP.xyz
Normal file
File diff suppressed because it is too large
Load Diff
1105
examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz
Normal file
1105
examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz
Normal file
File diff suppressed because it is too large
Load Diff
5005
examples/PACKAGES/pod/InP/XYZ/s_vP.xyz
Normal file
5005
examples/PACKAGES/pod/InP/XYZ/s_vP.xyz
Normal file
File diff suppressed because it is too large
Load Diff
4160
examples/PACKAGES/pod/InP/XYZ/s_vv.xyz
Normal file
4160
examples/PACKAGES/pod/InP/XYZ/s_vv.xyz
Normal file
File diff suppressed because it is too large
Load Diff
2170
examples/PACKAGES/pod/InP/XYZ/vP.xyz
Normal file
2170
examples/PACKAGES/pod/InP/XYZ/vP.xyz
Normal file
File diff suppressed because it is too large
Load Diff
4104
examples/PACKAGES/pod/InP/XYZ/vv.xyz
Normal file
4104
examples/PACKAGES/pod/InP/XYZ/vv.xyz
Normal file
File diff suppressed because it is too large
Load Diff
@ -3,19 +3,36 @@
|
||||
Go to `lammps` directory and build with the POD package:
|
||||
|
||||
cd path/to/lammps
|
||||
mkdir build-pod
|
||||
cd build-pod
|
||||
mkdir build
|
||||
cd build
|
||||
cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake
|
||||
cmake --build .
|
||||
|
||||
### Fit a POD potential for tantalum
|
||||
### Compile LAMMPS/POD with Kokkos
|
||||
|
||||
cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake -D PKG_ML-POD=on ../cmake
|
||||
|
||||
### Fit a POD potential for Tantalum
|
||||
|
||||
Go to `lammps/examples/PACKAGES/pod/Ta` directory and run
|
||||
|
||||
lmp -in in.podfit
|
||||
lmp -in Ta_fit.pod
|
||||
|
||||
See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential.
|
||||
This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with
|
||||
|
||||
lmp -in Ta_mdrun.pod
|
||||
|
||||
### Fit a POD potential for Indium Phosphide
|
||||
|
||||
Go to `lammps/examples/PACKAGES/pod/InP` directory and run
|
||||
|
||||
lmp -in InP_fit.pod
|
||||
|
||||
This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with
|
||||
|
||||
lmp -in InP_mdrun.pod
|
||||
|
||||
### Examples for other materials
|
||||
|
||||
See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples)
|
||||
|
||||
|
||||
@ -5,11 +5,11 @@ of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/Fi
|
||||
|
||||
Fit POD with
|
||||
|
||||
lmp -in in.fitpod
|
||||
lmp -in Ta_fit.pod
|
||||
|
||||
This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with
|
||||
|
||||
lmp -in in.pod
|
||||
lmp -in Ta_mdrun.pod
|
||||
|
||||
|
||||
|
||||
|
||||
5
examples/PACKAGES/pod/Ta/Ta_centroids.pod
Normal file
5
examples/PACKAGES/pod/Ta/Ta_centroids.pod
Normal file
@ -0,0 +1,5 @@
|
||||
centroids: 4
|
||||
709.809117183618014
|
||||
-87.224242759325506
|
||||
290.052334466774596
|
||||
-48.651919394376264
|
||||
@ -1 +0,0 @@
|
||||
../../../../potentials/Ta_coeff.pod
|
||||
@ -1,33 +1,124 @@
|
||||
POD_coefficients: 32
|
||||
-4.44242
|
||||
4.10219
|
||||
2.36987
|
||||
3.92184
|
||||
-0.83796
|
||||
-0.79457
|
||||
-0.26230
|
||||
-21.24294
|
||||
-15.38460
|
||||
-38.44056
|
||||
8.29872
|
||||
-42.54514
|
||||
2.79976
|
||||
3.76109
|
||||
5.23499
|
||||
0.04878
|
||||
2.96006
|
||||
0.09101
|
||||
-0.19257
|
||||
-0.24326
|
||||
-0.16735
|
||||
0.53738
|
||||
0.02236
|
||||
-0.00154
|
||||
0.02488
|
||||
-0.00565
|
||||
0.07672
|
||||
-0.05894
|
||||
-0.05604
|
||||
-0.12664
|
||||
0.11723
|
||||
0.00262
|
||||
POD_coefficients: 123
|
||||
-3.458751
|
||||
143.517314
|
||||
-91.271784
|
||||
-21.429012
|
||||
2.598161
|
||||
1.030864
|
||||
1.223820
|
||||
-121.482397
|
||||
392.117907
|
||||
543.953048
|
||||
-816.616650
|
||||
-578.399889
|
||||
22.163370
|
||||
-43.385671
|
||||
-67.217034
|
||||
138.186103
|
||||
93.209528
|
||||
-2.637263
|
||||
3.772121
|
||||
2.911027
|
||||
-18.110203
|
||||
-9.463577
|
||||
-1.510057
|
||||
0.340007
|
||||
4.003655
|
||||
0.310931
|
||||
-0.153950
|
||||
0.030718
|
||||
-0.035877
|
||||
-0.106800
|
||||
0.019145
|
||||
0.071654
|
||||
-11.414721
|
||||
71.041854
|
||||
-12.721979
|
||||
-290.927292
|
||||
682.437227
|
||||
-714.053484
|
||||
118.446067
|
||||
-0.226263
|
||||
-6.276665
|
||||
-1.109522
|
||||
13.899872
|
||||
-34.851630
|
||||
30.942571
|
||||
-6.503493
|
||||
0.097540
|
||||
-0.129073
|
||||
-0.940310
|
||||
0.470152
|
||||
-2.447252
|
||||
1.473115
|
||||
0.325069
|
||||
0.319285
|
||||
0.009253
|
||||
-1.136040
|
||||
-0.163554
|
||||
-0.100805
|
||||
0.156693
|
||||
0.641712
|
||||
1.768564
|
||||
0.313210
|
||||
-151.538292
|
||||
83.512311
|
||||
20.267898
|
||||
-2.719152
|
||||
0.126556
|
||||
0.399734
|
||||
59.540773
|
||||
-163.812047
|
||||
309.808672
|
||||
407.033341
|
||||
-154.465736
|
||||
-16.567161
|
||||
15.092770
|
||||
-42.626942
|
||||
-41.549925
|
||||
25.919013
|
||||
3.778613
|
||||
0.438276
|
||||
0.770035
|
||||
-0.316432
|
||||
-2.478113
|
||||
0.706317
|
||||
0.306337
|
||||
0.000070
|
||||
0.024458
|
||||
-0.469368
|
||||
-0.000600
|
||||
-0.024069
|
||||
-0.032836
|
||||
0.020040
|
||||
-0.033612
|
||||
-12.034484
|
||||
35.342518
|
||||
24.023859
|
||||
492.717052
|
||||
-329.723884
|
||||
-343.939088
|
||||
-138.877619
|
||||
1.371539
|
||||
3.556454
|
||||
0.531160
|
||||
-25.622499
|
||||
12.115168
|
||||
11.612835
|
||||
4.687699
|
||||
0.173446
|
||||
0.742106
|
||||
0.198527
|
||||
-1.299577
|
||||
0.087882
|
||||
-0.017498
|
||||
-0.376770
|
||||
-0.068883
|
||||
0.002445
|
||||
0.142343
|
||||
-0.000518
|
||||
-0.046867
|
||||
-0.075770
|
||||
-0.123717
|
||||
-0.518992
|
||||
-0.384554
|
||||
|
||||
41
examples/PACKAGES/pod/Ta/Ta_compute.pod
Normal file
41
examples/PACKAGES/pod/Ta/Ta_compute.pod
Normal file
@ -0,0 +1,41 @@
|
||||
# Demonstrate bispectrum computes
|
||||
|
||||
# initialize simulation
|
||||
|
||||
variable nsteps index 0
|
||||
variable nrep equal 1
|
||||
variable a equal 2.0
|
||||
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
|
||||
|
||||
atom_modify map hash
|
||||
lattice bcc $a
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
create_box 2 box
|
||||
create_atoms 2 box
|
||||
|
||||
mass * 180.88
|
||||
|
||||
displace_atoms all random 0.1 0.1 0.1 123456
|
||||
|
||||
# set up dummy potential to satisfy cutoff
|
||||
variable rcutfac equal 6.0
|
||||
pair_style zero ${rcutfac}
|
||||
pair_coeff * *
|
||||
|
||||
# calculate global POD descriptors and their derivatives
|
||||
compute gdd all pod/gdd Ta_param.pod "" "" C C
|
||||
fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
|
||||
|
||||
# calculate per-atom POD descriptors and their derivatives
|
||||
compute ldd all pod/ldd Ta_param.pod "" "" C C
|
||||
fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
|
||||
|
||||
|
||||
@ -3,10 +3,11 @@ file_extension xyz
|
||||
|
||||
path_to_training_data_set "XYZ"
|
||||
path_to_test_data_set "XYZ"
|
||||
path_to_environment_configuration_set "XYZ"
|
||||
|
||||
fitting_weight_energy 100.0
|
||||
fitting_weight_force 1.0
|
||||
fitting_regularization_parameter 1e-10
|
||||
fitting_regularization_parameter 1e-12
|
||||
|
||||
error_analysis_for_training_data_set 1
|
||||
error_analysis_for_test_data_set 0
|
||||
@ -15,6 +16,5 @@ error_analysis_for_test_data_set 0
|
||||
basename_for_output_files Ta
|
||||
|
||||
# number of digits after the decimal point for pod coefficients
|
||||
precision_for_pod_coefficients 5
|
||||
|
||||
precision_for_pod_coefficients 6
|
||||
|
||||
|
||||
1
examples/PACKAGES/pod/Ta/Ta_fit.pod
Normal file
1
examples/PACKAGES/pod/Ta/Ta_fit.pod
Normal file
@ -0,0 +1 @@
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
@ -1,13 +1,13 @@
|
||||
# Demonstrate POD Ta potential
|
||||
# Demonstrate POD potential for InP
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
variable a equal 3.816
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
# generate the box and atom positions using a FCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable ny equal ${nrep}
|
||||
@ -22,10 +22,9 @@ create_atoms 1 box
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
|
||||
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta
|
||||
|
||||
# Setup output
|
||||
|
||||
@ -44,4 +43,3 @@ velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
|
||||
|
||||
@ -1,4 +1,3 @@
|
||||
# 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
|
||||
|
||||
@ -11,22 +10,37 @@ rin 1.0
|
||||
# outer cut-off radius
|
||||
rcut 5.0
|
||||
|
||||
# polynomial degrees for radial basis functions
|
||||
bessel_polynomial_degree 3
|
||||
inverse_polynomial_degree 6
|
||||
# use only for enviroment-adaptive potentials
|
||||
number_of_environment_clusters 2
|
||||
|
||||
# one-body potential
|
||||
onebody 1
|
||||
# principal_components of local descriptors
|
||||
number_of_principal_components 2
|
||||
|
||||
# polynomial degrees for radial basis functions
|
||||
bessel_polynomial_degree 4
|
||||
inverse_polynomial_degree 8
|
||||
|
||||
# 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
|
||||
threebody_angular_degree 4
|
||||
|
||||
# four-body linear POD potential
|
||||
fourbody_number_radial_basis_functions 4
|
||||
fourbody_angular_degree 3
|
||||
|
||||
# five-body linear POD potential
|
||||
fivebody_number_radial_basis_functions 2
|
||||
fivebody_angular_degree 0
|
||||
|
||||
# six-body linear POD potential
|
||||
sixbody_number_radial_basis_functions 0
|
||||
sixbody_angular_degree 0
|
||||
|
||||
# seven-body linear POD potential
|
||||
sevenbody_number_radial_basis_functions 0
|
||||
sevenbody_angular_degree 0
|
||||
|
||||
# four-body linear SNAP potential
|
||||
fourbody_snap_twojmax 0
|
||||
|
||||
# quadratic POD potential
|
||||
quadratic_pod_potential 0
|
||||
|
||||
123
examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod
Normal file
123
examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod
Normal file
@ -0,0 +1,123 @@
|
||||
projection_matrix: 122
|
||||
0.001542180493544
|
||||
-0.000208856257237
|
||||
0.004696325552750
|
||||
-0.000799660184854
|
||||
-0.008000933039354
|
||||
0.001989066009842
|
||||
0.010419332874197
|
||||
-0.004225089382829
|
||||
-0.007707874791396
|
||||
0.002363181997412
|
||||
0.000252747866160
|
||||
0.001096501878869
|
||||
0.002521274077638
|
||||
0.001255396173484
|
||||
0.000003198549918
|
||||
-0.000001703803015
|
||||
0.000842660980413
|
||||
0.000418209680165
|
||||
0.000003061593770
|
||||
-0.000001369337964
|
||||
0.000513414778155
|
||||
0.000251234560810
|
||||
0.022147135061506
|
||||
0.008240622324666
|
||||
0.000028539708383
|
||||
-0.000015268759157
|
||||
0.007398308113533
|
||||
0.002742126611657
|
||||
0.000026507655563
|
||||
-0.000012826875616
|
||||
0.004500875045773
|
||||
0.001633854036062
|
||||
0.057992487693725
|
||||
0.004399845607684
|
||||
0.000087830232758
|
||||
-0.000047234108179
|
||||
0.019371949049613
|
||||
0.001446775035292
|
||||
0.000080198873386
|
||||
-0.000042979676692
|
||||
0.011803130149159
|
||||
0.000782571344815
|
||||
0.088729781220177
|
||||
-0.033994314705254
|
||||
0.000137177658945
|
||||
-0.000074274009518
|
||||
0.029695365361865
|
||||
-0.011332825206724
|
||||
0.000122060283043
|
||||
-0.000052535526824
|
||||
0.018045534605097
|
||||
-0.006782004476568
|
||||
0.055582489447206
|
||||
0.003772200119617
|
||||
0.000646578781880
|
||||
-0.000349051715974
|
||||
0.019370224642909
|
||||
0.000987429380699
|
||||
0.000694664152378
|
||||
-0.000356051148475
|
||||
0.013204007612778
|
||||
0.000033323607623
|
||||
0.006287016338539
|
||||
0.008111146381732
|
||||
0.000002906927243
|
||||
-0.000001544021580
|
||||
0.002099132506148
|
||||
0.002704732877153
|
||||
0.000000855105209
|
||||
-0.000000451274047
|
||||
0.000003248293518
|
||||
-0.000000929359692
|
||||
0.000000915975684
|
||||
-0.000000484424474
|
||||
0.000702049548752
|
||||
0.000902292714257
|
||||
0.147508875358135
|
||||
0.163338726563794
|
||||
0.000079212466319
|
||||
-0.000042330325042
|
||||
0.049232381316120
|
||||
0.054445792877955
|
||||
0.000022808960908
|
||||
-0.000012120255771
|
||||
0.000081934712487
|
||||
-0.000032032552482
|
||||
0.000024654547920
|
||||
-0.000013125789535
|
||||
0.016452677208933
|
||||
0.018148728886563
|
||||
-0.497044625586336
|
||||
-0.272420381812816
|
||||
-0.000429694480500
|
||||
0.000231265224342
|
||||
-0.165915482385230
|
||||
-0.090716849839959
|
||||
-0.000122170385668
|
||||
0.000065489737996
|
||||
-0.000412160028824
|
||||
0.000219466272503
|
||||
-0.000132569576157
|
||||
0.000071150412013
|
||||
-0.055459064271160
|
||||
-0.030179801055923
|
||||
0.759425661897290
|
||||
-0.272348251690369
|
||||
0.000902102714429
|
||||
-0.000491276831878
|
||||
0.254142401970119
|
||||
-0.090716899722035
|
||||
0.000236933162140
|
||||
-0.000128609542277
|
||||
0.000862208110144
|
||||
-0.000338899866819
|
||||
0.000269952453949
|
||||
-0.000146573630517
|
||||
0.085350180561593
|
||||
-0.030206193610594
|
||||
0.022754383713675
|
||||
0.041585035581713
|
||||
0.176911302470102
|
||||
0.311330589561799
|
||||
@ -1,387 +1,387 @@
|
||||
# Displaced_A15.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
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 7.709417684 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 0.01162059588 8.165654685 8.821346913 0.1141641875
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
1 64 1191.016129 -754.1682516 -754.220443 0.0008154906292 7.919490785 8.398670477 0.08810178896
|
||||
2 64 1191.016129 -753.7452225 -753.865255 0.001875507408 8.852132827 9.134430545 0.1067448574
|
||||
3 64 1191.016129 -754.0260592 -754.0221 6.186227706e-05 8.490551138 9.017261102 0.08447948567
|
||||
4 64 1191.016129 -754.2843686 -754.279613 7.430701858e-05 7.91771607 8.381725092 0.07854931923
|
||||
5 64 1191.016129 -753.7095712 -753.777209 0.001056841022 9.172667767 9.478314477 0.09663340422
|
||||
6 64 1191.016129 -754.0109108 -754.048643 0.0005895648737 8.020321096 8.465317938 0.08284023414
|
||||
7 64 1191.016129 -754.3005839 -754.317603 0.0002659236712 7.721711454 8.127690491 0.07190121013
|
||||
8 64 1191.016129 -753.998336 -753.969161 0.0004558598185 8.921319313 9.425464952 0.07820416531
|
||||
9 64 1191.016129 -754.0850646 -754.141988 0.0008894286853 8.419196061 8.821346913 0.07891515228
|
||||
# Displaced_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
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 0.00920424781 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 0.007491515672 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
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
10 54 988.0479474 -630.8399816 -631.019667 0.003327508019 16.22983721 16.625876 0.1166841192
|
||||
11 54 988.0479474 -631.4883273 -631.719595 0.004282735705 15.47601559 15.58666626 0.1278852166
|
||||
12 54 988.0479474 -631.116453 -631.386255 0.004996333465 15.69725796 15.92378883 0.110159896
|
||||
13 54 988.0479474 -632.3673226 -632.575826 0.003861174511 14.23453548 14.55977162 0.1023769321
|
||||
14 54 988.0479474 -630.1154351 -630.450212 0.006199572532 16.94758688 16.96340726 0.1329301552
|
||||
15 54 988.0479474 -631.4787272 -631.669379 0.003530589718 15.7441935 16.05757315 0.1185424897
|
||||
16 54 988.0479474 -632.0889957 -632.431277 0.006338542749 14.7912999 14.69810718 0.11762314
|
||||
17 54 988.0479474 -630.7359558 -630.960068 0.004150225827 15.93379899 15.99073148 0.1231460258
|
||||
18 54 988.0479474 -623.4254021 -623.378198 0.0008741501167 24.46891061 24.67640432 0.178545932
|
||||
# Displaced_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
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 0.000713101184 6.153574445 6.021098636 0.08137696888
|
||||
22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664
|
||||
23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322
|
||||
24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326
|
||||
25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865
|
||||
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
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
19 48 889.0559462 -556.0313767 -555.899463 0.002748202591 5.334490918 6.084617063 0.06286544063
|
||||
20 48 889.0559462 -556.0166472 -555.922478 0.001961859026 5.527819703 6.297071211 0.0708870867
|
||||
21 48 889.0559462 -555.9020504 -555.800269 0.00212044539 5.414809754 6.021098636 0.06270071892
|
||||
22 48 889.0559462 -556.2733994 -556.196151 0.001609341215 4.489992695 5.127955094 0.06153241625
|
||||
23 48 889.0559462 -555.6596151 -555.488929 0.003555960858 6.198596889 7.050223459 0.08173118183
|
||||
24 48 889.0559462 -556.1062392 -556.027926 0.00163152465 5.099746665 5.611881174 0.05978904464
|
||||
25 48 889.0559462 -556.0904298 -555.968399 0.002542307703 5.19960613 5.979217189 0.0701868467
|
||||
26 48 889.0559462 -556.1021813 -556.047132 0.001146860621 4.946085311 5.544452585 0.06086253467
|
||||
27 48 889.0559462 -555.8602469 -555.747848 0.00234164434 5.785466186 6.47892568 0.07657994242
|
||||
# Elastic_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
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 1.044193543e-06 0 4.166082999e-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 7.128171197e-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 7.932733888e-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 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-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 2.242828165e-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 0.005856419419 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 8.690218902e-07 0 3.245696976e-07
|
||||
60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-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 2.124695951e-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 1.702826801e-05
|
||||
67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06
|
||||
68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05
|
||||
69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-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 6.623275772e-06
|
||||
73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05
|
||||
74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07
|
||||
75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06
|
||||
76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-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 7.422528505e-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 7.454253265e-06
|
||||
83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-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 5.90881572e-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 7.13023928e-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 7.7469499e-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 7.275875006e-06
|
||||
96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07
|
||||
97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-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 6.270984336e-06
|
||||
101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800125e-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 7.033875201e-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 0.002209950672 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 6.723949094e-07 0 2.648676661e-07
|
||||
113 2 -23.68208689 -23.689952 0.003932553163 7.386833996e-07 0 2.88150653e-07
|
||||
114 2 -23.67935439 -23.69061 0.005627806504 0.0008872685213 0.0008580011655 1.019979918e-05
|
||||
115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191998e-06
|
||||
116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06
|
||||
117 2 -23.67809541 -23.690469 0.006186797077 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 0.007590778783 0.0008650318724 0.0008320192305 1.23538989e-05
|
||||
120 2 -23.68501591 -23.687426 0.001205043669 0.001145633567 0.00109577735 2.03694619e-05
|
||||
121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536015e-06
|
||||
122 2 -23.68134549 -23.6904 0.004527256823 4.272990756e-07 0 1.732352808e-07
|
||||
123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06
|
||||
124 2 -23.67292129 -23.689107 0.00809285397 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
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
28 2 36.40799882 -23.68935266 -23.689367 7.168878343e-06 0.0005791393721 0.0006222748589 1.138033336e-05
|
||||
29 2 36.47727251 -23.69008875 -23.689888 0.0001003744201 0.0005692888887 0.0006166052222 1.209099821e-05
|
||||
30 2 36.47184897 -23.69016231 -23.689996 8.315556576e-05 0.0008112528739 0.0008810425642 2.394960977e-05
|
||||
31 2 36.62078348 -23.69160407 -23.690957 0.000323533345 9.040964751e-07 0 3.61961102e-07
|
||||
32 2 36.71197042 -23.69140398 -23.690521 0.0004414901764 0.0005342435063 0.0005982273815 1.577939361e-05
|
||||
33 2 36.77593928 -23.69138786 -23.69038 0.0005039275652 0.0005256100245 0.0005925723585 1.639144212e-05
|
||||
34 2 36.36547558 -23.6891719 -23.689202 1.504977335e-05 0.0005854132108 0.0006279363025 1.105961928e-05
|
||||
35 2 36.55974375 -23.69077024 -23.690482 0.0001441191505 0.000785315619 0.0008640138888 2.690934271e-05
|
||||
36 2 36.46414346 -23.69006247 -23.689902 8.02333664e-05 0.0005704101966 0.0006152154094 1.128520382e-05
|
||||
37 2 36.63368821 -23.69122878 -23.690563 0.0003328883811 0.0005455798024 0.0006038725031 1.380300235e-05
|
||||
38 2 36.45345189 -23.69036073 -23.690207 7.686648819e-05 0.0009894531016 0.00107369735 3.439226062e-05
|
||||
39 2 36.38484847 -23.68906335 -23.689285 0.0001108265837 0.0008276347239 0.000890013483 2.088438849e-05
|
||||
40 2 36.43347895 -23.68988438 -23.689768 5.818840896e-05 0.0009995854025 0.001080249045 3.293612314e-05
|
||||
41 2 36.50220719 -23.68988232 -23.68968 0.0001011615443 0.0007987715043 0.0008680034562 2.313480832e-05
|
||||
42 2 36.50719109 -23.69053288 -23.690074 0.0002294400544 0.001251664877 0.001373818765 4.011697596e-05
|
||||
43 2 36.28428565 -23.68794175 -23.688108 8.312420486e-05 0.0005986598004 0.0006336134468 9.281418142e-06
|
||||
44 2 36.3642236 -23.68905824 -23.689241 9.137877745e-05 0.0008315296326 0.0008880101351 1.887559387e-05
|
||||
45 2 36.40397469 -23.6896771 -23.68952 7.855223182e-05 0.0008258146364 0.0008860011287 2.017391988e-05
|
||||
46 2 36.15958616 -23.68590073 -23.686278 0.0001886370327 0.0006180554093 0.0006406777661 6.371396288e-06
|
||||
47 2 36.85012426 -23.69138986 -23.690097 0.0006464306412 0.0007342833303 0.0008410160522 3.561603494e-05
|
||||
48 2 36.76983294 -23.69198259 -23.690811 0.0005857945291 0.0007464868323 0.0008500070588 3.511590557e-05
|
||||
49 2 36.6630398 -23.69086423 -23.690266 0.0002991144941 0.0009288191325 0.001044322747 4.716382166e-05
|
||||
50 2 36.55357619 -23.69114266 -23.690597 0.0002728285897 0.000947778398 0.001050833003 4.207140425e-05
|
||||
51 2 36.65271066 -23.6915591 -23.690673 0.0004430516186 0.0005428776099 0.0006038907186 1.5218953e-05
|
||||
52 2 36.56222224 -23.69102891 -23.690551 0.0002389561584 0.000774875739 0.0008590064028 2.807921491e-05
|
||||
53 2 36.56679849 -23.69125002 -23.690693 0.0002785122603 0.0007753680903 0.0008590110593 2.815176061e-05
|
||||
54 2 36.59811665 -23.69068638 -23.69021 0.0002381891663 0.0007872682781 0.0008730051546 2.881955833e-05
|
||||
55 2 36.34900278 -23.68891574 -23.688943 1.362937502e-05 0.0008217831306 0.0008800306813 1.999409296e-05
|
||||
56 2 36.74034826 -23.69102993 -23.690136 0.0004469651652 0.0005307627739 0.000593996633 1.539088404e-05
|
||||
57 2 36.23610366 -23.68719357 -23.687444 0.0001252143692 0.0008622586338 0.000903059245 1.443948881e-05
|
||||
58 2 36.42259639 -23.68989382 -23.689801 4.640869711e-05 0.0008087918589 0.0008740011442 2.189207715e-05
|
||||
59 2 36.58194 -23.69097596 -23.690408 0.0002839823985 7.503746911e-07 0 2.799462454e-07
|
||||
60 2 36.59950783 -23.69098576 -23.690362 0.0003118823536 0.0005510011177 0.0006067503605 1.416397447e-05
|
||||
61 2 37.02589653 -23.69111966 -23.688881 0.001119329578 0.0006961173491 0.0008250054545 4.351784868e-05
|
||||
62 2 36.71189602 -23.69134752 -23.690515 0.0004162589173 0.001315448514 0.001475779794 6.296219244e-05
|
||||
63 2 36.78962367 -23.69180758 -23.690551 0.0006282890858 0.0005220927343 0.0005996599036 1.892223646e-05
|
||||
64 2 36.42642467 -23.68934442 -23.689487 7.129175935e-05 0.0005765059038 0.0006194384554 1.094283074e-05
|
||||
65 2 36.4423543 -23.69005198 -23.68986 9.598791646e-05 0.000820969408 0.0008860124153 2.187377734e-05
|
||||
66 2 36.39164409 -23.68928219 -23.689288 2.904742527e-06 0.001307397774 0.001396479144 2.84876039e-05
|
||||
67 2 36.83059874 -23.69184515 -23.690457 0.000694074458 0.0005166191319 0.0005939831647 1.910283849e-05
|
||||
68 2 36.8936692 -23.69152139 -23.689792 0.0008646931008 0.0007132722872 0.0008340587509 4.148921608e-05
|
||||
69 2 36.88495742 -23.69173908 -23.690006 0.0008665403088 0.000509225614 0.0005897694465 2.014031352e-05
|
||||
70 2 36.7928657 -23.6917618 -23.690571 0.0005954020471 0.000522233072 0.0005939781141 1.784694395e-05
|
||||
71 2 36.50844234 -23.69071409 -23.690213 0.0002505425174 0.00100006479 0.001084315452 3.439557116e-05
|
||||
72 2 36.74419477 -23.69167054 -23.690617 0.0005267677139 0.000527967872 0.0006024682564 1.799094801e-05
|
||||
73 2 36.49448266 -23.68984535 -23.689761 4.217684065e-05 0.0008081184665 0.0008790688255 2.433887648e-05
|
||||
74 2 36.83933705 -23.6916744 -23.69027 0.000702200495 6.051709007e-07 0 1.805959656e-07
|
||||
75 2 36.5709148 -23.69100516 -23.690599 0.0002030805029 0.0005539188049 0.0006137752031 1.42836673e-05
|
||||
76 2 36.67683082 -23.69149029 -23.69061 0.000440147338 8.19405771e-07 0 3.344275146e-07
|
||||
77 2 36.66115635 -23.69126428 -23.690603 0.0003306377446 0.0007644159139 0.0008590331775 3.182906898e-05
|
||||
78 2 36.25583797 -23.68760523 -23.687908 0.0001513865646 0.0008610549997 0.0009010105438 1.375539981e-05
|
||||
79 2 36.69315685 -23.69139673 -23.690688 0.0003543635076 0.0007539943095 0.0008470064935 3.150219089e-05
|
||||
80 2 36.46769977 -23.6903207 -23.689988 0.000166349129 0.00057046285 0.0006194465272 1.26899955e-05
|
||||
81 2 36.44434113 -23.68978845 -23.689613 8.772639065e-05 0.0008085000342 0.0008740732235 2.312629629e-05
|
||||
82 2 36.57453003 -23.69129515 -23.690678 0.0003085738172 0.0005540403669 0.0006123757017 1.45763918e-05
|
||||
83 2 36.54218785 -23.69059495 -23.69017 0.0002124774731 0.0007942599876 0.0008750051428 2.703366464e-05
|
||||
84 2 36.26350252 -23.68768016 -23.687892 0.0001059218404 0.001061457684 0.001112070142 2.066296054e-05
|
||||
85 2 36.49725495 -23.69047056 -23.690132 0.0001692803297 0.0007883161501 0.000868018433 2.691803767e-05
|
||||
86 2 36.66468316 -23.6915479 -23.690843 0.0003524495313 0.000539317225 0.0006081134763 1.667404934e-05
|
||||
87 2 36.69098146 -23.69138084 -23.690598 0.000391422181 0.001071567167 0.001217674833 3.643886126e-05
|
||||
88 2 36.7498524 -23.69180651 -23.690656 0.0005752547833 0.000527789675 0.0006024765556 1.838025723e-05
|
||||
89 2 36.72620595 -23.69122523 -23.690254 0.0004856160023 0.0009222234957 0.001043496047 4.953854452e-05
|
||||
90 2 36.7046344 -23.6917684 -23.690694 0.0005371985736 0.0005348454927 0.0006010740387 1.632563006e-05
|
||||
91 2 36.53215524 -23.69041038 -23.690097 0.0001566896488 0.000800819059 0.0008730234819 2.45509438e-05
|
||||
92 2 36.28988463 -23.68821971 -23.688402 9.114491667e-05 0.0005973853662 0.000632180354 8.798849334e-06
|
||||
93 2 36.330155 -23.68847499 -23.688669 9.700375974e-05 0.001027728106 0.001092474256 2.64442799e-05
|
||||
94 2 36.65451876 -23.69119399 -23.690538 0.0003279952785 0.0007669956996 0.0008610145179 3.135704811e-05
|
||||
95 2 36.46623662 -23.68991417 -23.689722 9.608645468e-05 0.0005705574359 0.0006251287867 1.358621926e-05
|
||||
96 2 36.73431174 -23.69168283 -23.690581 0.0005509134731 6.323934582e-07 0 2.001035598e-07
|
||||
97 2 36.34544239 -23.68858786 -23.688755 8.356963063e-05 0.0005883578628 0.0006251143895 9.471043776e-06
|
||||
98 2 36.9736935 -23.69138149 -23.689312 0.001034745771 0.0007066329298 0.0008290597083 4.178668599e-05
|
||||
99 2 36.24487417 -23.68726723 -23.687388 6.038705592e-05 0.001077440761 0.001120237475 1.747047954e-05
|
||||
100 2 36.57555586 -23.6912365 -23.690664 0.0002862502209 0.0005537425337 0.0006109402589 1.351319675e-05
|
||||
101 2 36.94151938 -23.69144967 -23.68941 0.001019837037 0.0005014347711 0.0005883553348 2.19408087e-05
|
||||
102 2 36.45547212 -23.69016301 -23.690035 6.400448387e-05 0.0008123923223 0.0008810062429 2.292847926e-05
|
||||
103 2 36.88496132 -23.69174097 -23.690015 0.000862985398 0.0007314433439 0.0008450195264 3.85750332e-05
|
||||
104 2 36.76103389 -23.69196872 -23.690752 0.0006083582391 0.0005266702015 0.0005996415596 1.789867459e-05
|
||||
105 2 36.45404349 -23.68980079 -23.689825 1.21041937e-05 0.0008098693325 0.0008800215906 2.356465165e-05
|
||||
106 2 36.74654739 -23.69176252 -23.690562 0.000600262294 0.0007547288177 0.0008560011682 3.382741999e-05
|
||||
107 2 36.74084732 -23.69164858 -23.690622 0.0005132916917 0.0007385047205 0.0008390017878 3.356835921e-05
|
||||
108 2 36.33025646 -23.68859242 -23.688764 8.578967698e-05 0.0008410207787 0.0008910185183 1.741451416e-05
|
||||
109 2 36.44122368 -23.69008798 -23.690011 3.848968077e-05 0.0005740036813 0.0006194287691 1.080005975e-05
|
||||
110 2 36.25348342 -23.68736362 -23.687696 0.0001661898332 0.001028336192 0.001087589996 2.41866647e-05
|
||||
111 2 36.69693588 -23.69191585 -23.691019 0.0004484248955 0.000759489717 0.0008540035129 3.186170711e-05
|
||||
112 2 36.3425194 -23.6889708 -23.689025 2.710120089e-05 6.079196827e-07 0 2.40092126e-07
|
||||
113 2 36.51656499 -23.69011781 -23.689952 8.290515026e-05 6.429861508e-07 0 2.522927625e-07
|
||||
114 2 36.71447816 -23.69168287 -23.69061 0.0005364328485 0.000759516095 0.0008580011655 3.305137668e-05
|
||||
115 2 36.62519495 -23.69145964 -23.690595 0.0004323194208 0.0007842976319 0.0008680069124 2.798414195e-05
|
||||
116 2 36.80154127 -23.69148354 -23.690231 0.0006262693175 0.0005212060476 0.0005925892338 1.729202306e-05
|
||||
117 2 36.77742539 -23.69172415 -23.690469 0.0006275768016 0.0007498307724 0.0008500294113 3.399854028e-05
|
||||
118 2 36.50183296 -23.69078621 -23.690482 0.0001521064099 0.0008017684479 0.0008740102974 2.43097787e-05
|
||||
119 2 36.93568763 -23.6913497 -23.689613 0.0008683490451 0.0007051115849 0.0008320192305 4.273163835e-05
|
||||
120 2 36.23289183 -23.68720637 -23.687426 0.0001098147166 0.001039370507 0.00109577735 2.30331168e-05
|
||||
121 2 36.44295904 -23.68953345 -23.689562 1.427314325e-05 0.0005729756495 0.0006265237426 1.317934246e-05
|
||||
122 2 36.59751671 -23.69116473 -23.6904 0.0003823650158 3.485529149e-07 0 1.415027615e-07
|
||||
123 2 36.76766724 -23.69189304 -23.690561 0.0006660198407 0.0005259591667 0.0005982273815 1.816463799e-05
|
||||
124 2 37.00025894 -23.69119787 -23.689107 0.001045433278 0.0006882515391 0.0008180073349 4.353839847e-05
|
||||
125 2 36.58722353 -23.6907127 -23.690145 0.0002838477051 0.0007944798089 0.0008740766557 2.746296994e-05
|
||||
126 2 36.79405605 -23.69178802 -23.690482 0.0006530116164 0.0005229308774 0.0005939983165 1.716633259e-05
|
||||
127 2 36.45320348 -23.69001701 -23.689864 7.650692467e-05 0.0008191998865 0.0008860124153 2.27311373e-05
|
||||
# Elastic_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
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 0.004139951294 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 0.0001329997121
|
||||
145 4 -46.44458344 -46.435608 0.00224385943 0.000711021509 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 0.002671271631 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 0.0009954281391 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 0.00269384137 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 6.718665563e-07 0 1.784212677e-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 0.0009134543992 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 0.000174152867
|
||||
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 1.86450807e-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
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
128 4 74.14589882 -46.4365399 -46.437936 0.0003490253695 0.0006778763562 0.001265949446 0.0001709209414
|
||||
129 4 74.26852111 -46.43873511 -46.438504 5.777717929e-05 0.0007503851359 0.001492549497 0.0001964708888
|
||||
130 4 74.05957274 -46.43494258 -46.436378 0.0003588561295 0.0004091403196 0.000810592376 0.0001235186477
|
||||
131 4 74.30647158 -46.43878572 -46.441551 0.0006913207875 0.0008401870557 0.001283675193 0.000117670841
|
||||
132 4 73.40902276 -46.41981732 -46.416957 0.0007150811941 0.0007698794521 0.001186145859 0.0001183848728
|
||||
133 4 74.1804881 -46.43741714 -46.440495 0.0007694653618 0.000764535615 0.001212440514 0.0001037058436
|
||||
134 4 74.17596744 -46.43686048 -46.437972 0.0002778801153 0.001042376421 0.002358226452 0.0003211452935
|
||||
135 4 74.73528136 -46.44278872 -46.44586 0.0007678201944 0.0009464853028 0.002033949852 0.0002884495696
|
||||
136 4 74.0787509 -46.435261 -46.435744 0.000120750513 0.000701047998 0.001690849491 0.0002978199749
|
||||
137 4 74.24609528 -46.43826893 -46.438209 1.498150614e-05 0.0006653291189 0.001160049999 0.0001204040155
|
||||
138 4 73.73005434 -46.42836535 -46.42629 0.0005188370146 0.0004160879166 0.0005297018029 2.593986809e-05
|
||||
139 4 74.33993289 -46.43949676 -46.443301 0.0009510596674 0.0008343735689 0.001818421568 0.0002340478921
|
||||
140 4 74.20715045 -46.43767989 -46.439002 0.0003305284497 0.0008756041332 0.001416973535 0.000138076772
|
||||
141 4 73.89686848 -46.43217385 -46.432438 6.603760684e-05 0.0009098901281 0.001010469198 5.849923828e-05
|
||||
142 4 73.27773838 -46.41574396 -46.412654 0.0007724896281 0.001208930824 0.001801959766 0.000163826793
|
||||
143 4 74.40027968 -46.44010931 -46.443231 0.0007804219166 0.0006479839207 0.001691590967 0.0002097109297
|
||||
144 4 73.86123747 -46.43173129 -46.431513 5.457318322e-05 0.001155222461 0.001680544852 0.0001244918437
|
||||
145 4 73.96908649 -46.43368132 -46.435608 0.0004816703497 0.0006901785796 0.0009593039143 6.512547442e-05
|
||||
146 4 74.18717232 -46.43781824 -46.437689 3.231087952e-05 0.0007610880958 0.001217708504 0.0001332916958
|
||||
147 4 73.76897316 -46.42901321 -46.428447 0.0001415522382 0.0008290742779 0.002060081552 0.0003002656668
|
||||
148 4 73.9161373 -46.4326492 -46.432255 9.855071193e-05 0.0005720819518 0.0006274201144 5.005366155e-05
|
||||
149 4 74.36502962 -46.43936432 -46.442315 0.0007376709082 0.0008396652585 0.002424436842 0.0004197689306
|
||||
150 4 74.11860796 -46.43651236 -46.436613 2.516036845e-05 0.0004027445072 0.0005321240457 5.236241076e-05
|
||||
151 4 73.86741001 -46.4312477 -46.430825 0.0001056748319 0.0008169191308 0.001399987143 0.0001527015481
|
||||
152 4 73.94132612 -46.43279504 -46.43312 8.124081023e-05 0.0004118950513 0.0007272771136 7.568884217e-05
|
||||
153 4 73.9811119 -46.43412245 -46.434347 5.613857813e-05 0.0006934815469 0.001284451634 0.0001648706819
|
||||
154 4 73.82698041 -46.43048826 -46.430573 2.118574418e-05 0.000721304342 0.001315746176 0.0001459557407
|
||||
155 4 74.70690467 -46.44272265 -46.445665 0.0007355887337 0.000830867335 0.00180789159 0.0002733307738
|
||||
156 4 74.08446722 -46.43517655 -46.435898 0.0001803627697 0.0006852180888 0.001869300939 0.0002597665795
|
||||
157 4 74.25274774 -46.43856918 -46.442107 0.0008844553139 0.0005306212583 0.0006020930161 2.766150774e-05
|
||||
158 4 74.05043726 -46.43504857 -46.434432 0.000154143348 0.0006999023626 0.001092982159 0.0001210519797
|
||||
159 4 74.16653794 -46.43714625 -46.436308 0.0002095629376 0.0009493605386 0.001839150891 0.0002529617689
|
||||
160 4 73.62293094 -46.42564869 -46.423938 0.0004276731361 0.0008587655751 0.001463463016 0.0001897804852
|
||||
161 4 73.74948122 -46.42870613 -46.428115 0.0001477819203 0.0005931538283 0.0008584497656 8.420193161e-05
|
||||
162 4 73.70731572 -46.42771872 -46.4269 0.0002046807972 0.0009469014219 0.001845719914 0.0002469260205
|
||||
163 4 73.59054722 -46.42543123 -46.421142 0.001072308169 0.0009620052068 0.001309150106 8.335904249e-05
|
||||
164 4 73.85798892 -46.43145704 -46.432233 0.0001939901566 0.0005947623483 0.0007253109678 3.2683905e-05
|
||||
165 4 73.86179419 -46.43130921 -46.429408 0.0004753021396 0.0007089743889 0.001068327665 9.801988386e-05
|
||||
166 4 74.58468636 -46.44179134 -46.445145 0.0008384160469 0.000727599272 0.001776038288 0.0002575365623
|
||||
167 4 74.02247797 -46.43433934 -46.435868 0.0003821644998 0.0009755195886 0.002376074704 0.0003777681492
|
||||
168 4 74.20501804 -46.43791767 -46.439663 0.0004363336496 0.0003915596944 0.001119403413 0.0001295508544
|
||||
169 4 73.72492498 -46.42809459 -46.428287 4.810140297e-05 0.001036303887 0.001277000392 6.284262343e-05
|
||||
170 4 73.62492908 -46.42556003 -46.424584 0.0002440066181 0.0006080896398 0.0008032957114 4.880135206e-05
|
||||
171 4 73.28647 -46.41601594 -46.413045 0.0007427346831 0.0008994327002 0.001248322074 8.558617494e-05
|
||||
172 4 74.01119894 -46.43455295 -46.436994 0.0006102631177 0.0007175320236 0.001331939188 0.000194044023
|
||||
173 4 74.45838911 -46.44083906 -46.443604 0.0006912359075 0.0007179005695 0.001177046303 0.0001204148769
|
||||
174 4 74.29439096 -46.43851563 -46.439718 0.0003005917742 6.779735709e-07 0 1.850840692e-07
|
||||
175 4 74.12581885 -46.43647031 -46.435527 0.0002358272884 0.0008623111483 0.0009338393866 6.110995551e-05
|
||||
176 4 73.97170625 -46.43419386 -46.434787 0.0001482856379 0.0008964684767 0.00117329195 5.683970236e-05
|
||||
177 4 74.0799757 -46.43566421 -46.434929 0.000183801417 0.0009666850325 0.001349491756 9.790390672e-05
|
||||
178 4 73.74433679 -46.42848689 -46.426499 0.0004969718736 0.0009439910982 0.001248937949 8.270872203e-05
|
||||
179 4 74.14770713 -46.43636452 -46.437025 0.0001651198263 0.0005651173523 0.000938418883 8.800287474e-05
|
||||
180 4 73.80957625 -46.42984517 -46.428937 0.00022704173 0.0009257049352 0.001286352984 9.212521395e-05
|
||||
181 4 74.32407369 -46.43913513 -46.442516 0.0008452171781 0.0005247762839 0.00094855469 0.000138510299
|
||||
182 4 73.84764949 -46.43111652 -46.428736 0.0005951290806 0.0008203602845 0.001424321593 0.0001535150579
|
||||
183 4 73.97111028 -46.43336044 -46.433359 3.606158838e-07 0.0009045821114 0.001276381604 8.957409536e-05
|
||||
184 4 74.25298337 -46.43837828 -46.438799 0.0001051803124 0.0005671501776 0.0008186940821 5.9584468e-05
|
||||
185 4 74.36513571 -46.43933069 -46.441993 0.000665578083 0.000659139815 0.001887735151 0.0002779916191
|
||||
186 4 74.14572274 -46.43655347 -46.439033 0.0006198812681 0.0005643310555 0.000821568013 6.539805158e-05
|
||||
187 4 74.11964094 -46.43596676 -46.436967 0.0002500605132 0.0007922560128 0.001482323514 0.0001890636838
|
||||
188 4 73.76706483 -46.42906594 -46.427245 0.0004552360994 0.0008420124691 0.001293885621 0.000123769258
|
||||
189 4 74.21830016 -46.43757193 -46.438046 0.0001185169019 0.0009431935765 0.001627288542 0.000180451532
|
||||
190 4 73.51075683 -46.42264908 -46.420083 0.0006415203479 0.0011581645 0.002395244873 0.0003416944607
|
||||
191 4 74.62704502 -46.44219675 -46.445247 0.0007625624466 0.0006922298428 0.001219330964 0.0001267062759
|
||||
192 4 74.54172989 -46.44157042 -46.446044 0.001118394681 0.0006279207868 0.001305329077 0.0001545426103
|
||||
193 4 74.05152275 -46.43533022 -46.434472 0.0002145548979 0.0006783459137 0.0008323340675 4.815802863e-05
|
||||
194 4 74.415732 -46.44043452 -46.44458 0.001036371024 0.0005115810797 0.0009744208536 8.368157786e-05
|
||||
195 4 74.3298536 -46.43901696 -46.441776 0.0006897594475 0.0008419729125 0.001339231869 0.0001331126632
|
||||
196 4 74.14951222 -46.43635108 -46.436389 9.479448964e-06 0.0009656745203 0.001786741168 0.0002070075846
|
||||
197 4 74.58621137 -46.44192833 -46.446416 0.001121916267 0.0004949274321 0.0006588778339 6.47201301e-05
|
||||
198 4 74.93791818 -46.44387394 -46.449806 0.001483014862 0.0008253040951 0.002135055034 0.0003190372343
|
||||
199 4 73.6789527 -46.42716959 -46.427189 4.852790987e-06 0.0008507065458 0.001050788276 5.271232915e-05
|
||||
200 4 73.72666848 -46.42818016 -46.427857 8.078959573e-05 0.0008427653602 0.001487666629 0.0001650754909
|
||||
201 4 74.38554824 -46.44003106 -46.44004 2.235981732e-06 0.0005169540114 0.000757202747 5.589412725e-05
|
||||
202 4 74.09024992 -46.43604701 -46.437214 0.0002917470364 0.0006844855267 0.001505586265 0.0001737573979
|
||||
203 4 73.60013606 -46.42513223 -46.422628 0.0006260572254 0.0007443584872 0.001601713458 0.0002614387902
|
||||
204 4 74.47827164 -46.44057644 -46.443535 0.0007396409936 0.0009060249865 0.001590304373 0.0001810833299
|
||||
205 4 74.22558703 -46.43761918 -46.439922 0.0005757039773 0.0008549412332 0.001530493385 0.000154153517
|
||||
206 4 74.15291432 -46.43659149 -46.437675 0.0002708783628 0.001097827078 0.002440246094 0.0003926910439
|
||||
207 4 74.50981896 -46.44129461 -46.445558 0.001065846715 0.0006199615106 0.00113392416 0.0001347351709
|
||||
208 4 74.19814905 -46.43773076 -46.439106 0.0003438089032 0.0009450786461 0.001830731002 0.0002506276284
|
||||
209 4 74.51720313 -46.44107696 -46.443073 0.0004990097956 0.0003821944024 0.0005766870902 4.411462742e-05
|
||||
210 4 74.29924604 -46.4388913 -46.4397 0.0002021743594 0.000655919615 0.001204174406 0.0001271596208
|
||||
211 4 74.09425795 -46.43581832 -46.436374 0.0001389197185 0.0007783350169 0.001461656594 0.0002175981817
|
||||
212 4 73.73717548 -46.42852468 -46.426557 0.0004919190242 0.000731069721 0.001359624213 0.0001162614315
|
||||
213 4 73.99983876 -46.43362615 -46.434009 9.571351696e-05 0.0008142607396 0.001391131194 0.0001606369741
|
||||
214 4 74.07916779 -46.435195 -46.436262 0.000266750348 0.001049754613 0.002503347159 0.0003291171292
|
||||
215 4 73.94744484 -46.43344752 -46.434505 0.0002643689953 0.0008131240824 0.001041637173 6.793294444e-05
|
||||
216 4 74.2021224 -46.43735216 -46.438768 0.0003539605952 0.0007712639686 0.001098285027 9.728403498e-05
|
||||
217 4 74.20389194 -46.43749365 -46.440254 0.0006900865379 0.0004068582767 0.0006069892915 7.165751162e-05
|
||||
218 4 73.66782167 -46.42720704 -46.42286 0.001086758928 0.0004342488188 0.0007365242698 8.630537062e-05
|
||||
219 4 73.46349993 -46.42118113 -46.418078 0.0007757822236 0.001078687661 0.002028412187 0.0002554635547
|
||||
220 4 74.30307454 -46.43870444 -46.440513 0.0004521389732 0.0006607605594 0.001158189967 0.0001481729511
|
||||
221 4 73.21819832 -46.41381896 -46.409824 0.000998741091 0.0007907537894 0.001759573812 0.0002332345195
|
||||
222 4 74.35772636 -46.43958444 -46.440329 0.0001861393873 0.0005177035013 0.0009534044263 0.0001042756811
|
||||
223 4 74.17615527 -46.43673902 -46.43773 0.0002477446805 0.0005662970434 0.000926180328 8.78045986e-05
|
||||
224 4 73.43860935 -46.42072648 -46.416525 0.00105037112 0.0006307891456 0.0007573664899 4.810902154e-05
|
||||
225 4 74.31356506 -46.43899519 -46.440293 0.000324453316 0.0006547395537 0.0007725386722 2.822832849e-05
|
||||
226 4 74.25452523 -46.43854503 -46.43839 3.875707844e-05 0.0005304363564 0.0005612022808 1.336940357e-05
|
||||
227 4 74.27331932 -46.43923882 -46.438916 8.070513634e-05 0.0006578017222 0.001650878554 0.0002261574901
|
||||
# GSF_110.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559
|
||||
229 24 -279.902595 -279.784296 0.004929123882 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 0.002054016531 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
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
228 24 828.0362386 -278.8744577 -279.068761 0.008095970394 1.792731399 1.756353161 0.02034519972
|
||||
229 24 828.0362386 -279.8341084 -279.784296 0.002075517181 0.8648652932 0.9057668891 0.02551209867
|
||||
230 24 828.0362386 -279.9471394 -279.901657 0.001895100141 0.2564159584 0.001565946359 0.01064317525
|
||||
231 24 828.0362386 -279.6038327 -279.584238 0.0008164477458 1.049688296 1.035572248 0.03140137354
|
||||
232 24 828.0362386 -279.8341112 -279.784283 0.0020761763 0.8648598446 0.9056396189 0.02548378256
|
||||
233 24 828.0362386 -279.2648636 -279.302158 0.001553934622 1.915234303 1.771965137 0.0335979663
|
||||
234 24 828.0362386 -279.5694974 -279.55564 0.0005773927058 1.494983873 1.405626506 0.03580097866
|
||||
235 24 828.0362386 -279.1248712 -279.246939 0.005086159625 0.8364348174 0.4813964151 0.03952452096
|
||||
236 24 828.0362386 -279.2648669 -279.302157 0.001553753169 1.915236066 1.771953347 0.03359724569
|
||||
237 24 828.0362386 -279.1248615 -279.246935 0.005086395101 0.8359140271 0.4809484798 0.03945540619
|
||||
238 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271768 0.01060549839 0.01065119629
|
||||
239 24 828.0362386 -279.6036393 -279.584237 0.0008084312244 1.050432188 1.035836121 0.03142155668
|
||||
240 24 828.0362386 -278.9895496 -279.124427 0.005619891669 1.979936932 1.809545887 0.03605678241
|
||||
241 24 828.0362386 -279.3529271 -279.379366 0.001101619485 1.011781603 0.8982692706 0.03183638336
|
||||
242 24 828.0362386 -279.3529768 -279.37937 0.001099717196 1.011818683 0.898081355 0.03184392828
|
||||
243 24 828.0362386 -278.9895472 -279.124427 0.005619991364 1.979929186 1.809523374 0.03605792049
|
||||
244 24 828.0362386 -279.9471394 -279.901657 0.001895100142 0.2564159597 0.001570374478 0.01064089767
|
||||
245 24 828.0362386 -279.8381145 -279.79264 0.001894771958 0.7778094796 0.8392614852 0.02471034365
|
||||
246 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271754 0.01060243293 0.01065141858
|
||||
247 24 828.0362386 -279.016042 -279.206496 0.007935581546 0.4147822746 0.005326518563 0.02428272824
|
||||
248 24 828.0362386 -279.5695012 -279.55564 0.0005775513257 1.494983584 1.4056319 0.03580061053
|
||||
249 24 828.0362386 -279.838114 -279.79264 0.001894750832 0.7777710799 0.8392625708 0.02470477679
|
||||
# GSF_112.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
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 0.009371679668 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 0.007516682784 3.756566851 1.772040852 0.1806000978
|
||||
257 30 -345.6468551 -345.594794 0.001735368441 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 0.1517605656
|
||||
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 0.002359225816 3.517317775 2.542628782 0.122092966
|
||||
271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
250 30 1075.650827 -345.0647258 -345.175835 0.003703640414 1.586006481 1.057395322 0.05239033232
|
||||
251 30 1075.650827 -346.4849408 -346.361714 0.004107558741 1.165792778 1.220284939 0.03940362221
|
||||
252 30 1075.650827 -345.9422323 -345.795524 0.004890275184 1.983945193 2.112860875 0.04774840228
|
||||
253 30 1075.650827 -344.890629 -345.164602 0.009132432709 1.959583829 1.765832199 0.04056148276
|
||||
254 30 1075.650827 -346.7012878 -346.593523 0.003592158718 0.4521893568 0.01148867129 0.03439985674
|
||||
255 30 1075.650827 -346.4872974 -346.396186 0.003037046146 1.222595835 0.9954683928 0.04286920279
|
||||
256 30 1075.650827 -345.1409912 -345.319406 0.005947159813 2.34345757 1.772040852 0.05459562504
|
||||
257 30 1075.650827 -345.5971874 -345.594794 7.978031452e-05 1.888464582 1.516014157 0.04776915006
|
||||
258 30 1075.650827 -346.0478761 -345.98566 0.002073871543 1.599970328 1.406252265 0.04517962817
|
||||
259 30 1075.650827 -345.4980112 -345.383994 0.00380057209 1.447900201 0.963574308 0.05226663105
|
||||
260 30 1075.650827 -346.701404 -346.582564 0.003961332349 0.452384513 0.0126740587 0.03442356549
|
||||
261 30 1075.650827 -345.3766652 -345.452139 0.002515794904 3.404804954 2.787719406 0.06209597773
|
||||
262 30 1075.650827 -346.7012889 -346.593523 0.003592196349 0.4521736146 0.01148834 0.03439745624
|
||||
263 30 1075.650827 -345.3367107 -345.281949 0.001825390615 2.32593477 1.873142686 0.05341247827
|
||||
264 30 1075.650827 -345.9644944 -345.928661 0.001194445717 2.440564868 2.100874472 0.05014616499
|
||||
265 30 1075.650827 -344.840756 -345.111657 0.009030032193 3.798622074 3.358068319 0.06786449722
|
||||
266 30 1075.650827 -346.4755376 -346.367123 0.003613819676 1.273531547 1.335797131 0.04052248443
|
||||
267 30 1075.650827 -346.7014359 -346.582565 0.003962362405 0.4519007788 0.01254743735 0.03441404169
|
||||
268 30 1075.650827 -344.6023278 -344.91356 0.01037440504 3.254996067 3.441834403 0.06094209056
|
||||
269 30 1075.650827 -346.0120092 -345.836703 0.005843540802 1.521838087 1.608769148 0.04827896456
|
||||
270 30 1075.650827 -344.8059172 -344.984307 0.005946327113 2.715683999 2.542628782 0.05162076211
|
||||
271 30 1075.650827 -346.4781805 -346.393931 0.00280831806 1.404594385 1.211680725 0.04450161425
|
||||
# Liquid.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
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
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
272 100 2002.996789 -1105.422245 -1105.601723 0.001794779756 30.76677076 31.39853886 0.2594845644
|
||||
273 100 2002.996789 -1099.821985 -1099.673012 0.001489725357 32.73534296 32.03167218 0.2526485766
|
||||
274 100 2002.996789 -1121.782711 -1121.31506 0.004676506693 20.46627972 20.81076453 0.2371789145
|
||||
# Surface.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 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 0.0817493
|
||||
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
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
275 24 828.0362197 -279.9471179 -279.911828 0.001470413716 0.2568272078 0.002753093533 0.01085457857
|
||||
276 48 1756.536679 -554.9667185 -555.359452 0.008181947822 1.677149694 0.003020630398 0.06123954391
|
||||
277 40 1394.433693 -459.229835 -459.216162 0.000341824346 5.783414252 5.0461364 0.05348699588
|
||||
278 40 1394.433693 -461.3066626 -461.144076 0.004064664216 1.421939239 0.005582740008 0.06498907706
|
||||
279 24 828.0362197 -279.8476866 -279.635146 0.008855859231 1.285306001 1.288799837 0.01329697146
|
||||
280 30 1075.65076 -346.7012879 -346.592525 0.00362543101 0.4521898058 0.008446203407 0.03427440307
|
||||
281 30 1075.65076 -345.9867955 -345.744506 0.008076316241 3.358838262 3.124961367 0.04271128099
|
||||
# Volume_A15.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15
|
||||
283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15
|
||||
284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15
|
||||
285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16
|
||||
286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15
|
||||
287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16
|
||||
288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16
|
||||
289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15
|
||||
290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15
|
||||
291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15
|
||||
292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15
|
||||
293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16
|
||||
294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14
|
||||
295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16
|
||||
296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15
|
||||
297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15
|
||||
298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16
|
||||
299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15
|
||||
300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15
|
||||
301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16
|
||||
302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15
|
||||
303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15
|
||||
304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16
|
||||
305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14
|
||||
306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16
|
||||
307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16
|
||||
308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15
|
||||
309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15
|
||||
310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16
|
||||
311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
282 8 300.763 -67.01499491 -66.990732 0.003032863805 2.819700804e-14 0 4.921664315e-15
|
||||
283 8 97.336 -72.94232248 -72.957807 0.001935564941 3.383618726e-13 0 5.770138509e-14
|
||||
284 8 140.608 -94.18596485 -94.145745 0.005027481108 1.673821301e-13 0 2.925657833e-14
|
||||
285 8 148.877 -94.53758278 -94.554682 0.002137402752 2.850464593e-13 0 4.395447757e-14
|
||||
286 8 103.823 -79.36181765 -79.438363 0.009568168595 5.081629339e-13 0 6.957737592e-14
|
||||
287 8 287.496 -69.65695316 -69.627817 0.003642019814 3.585604755e-14 0 5.290180287e-15
|
||||
288 8 226.981 -82.57427967 -82.604907 0.003828416669 1.966569779e-14 0 3.055925575e-15
|
||||
289 8 64 14.91256765 14.89048 0.002760956607 1.268231782e-12 0 2.10661436e-13
|
||||
290 8 157.464 -94.30550126 -94.367599 0.00776221701 1.540418791e-13 0 2.429657954e-14
|
||||
291 8 195.112 -89.23482811 -89.248227 0.0016748608 3.497628958e-14 0 5.329927218e-15
|
||||
292 8 205.379 -87.1807549 -87.211997 0.003905261945 5.301165114e-14 0 8.25442139e-15
|
||||
293 8 166.375 -93.62647682 -93.66897 0.005311647976 1.601228328e-13 0 2.457003528e-14
|
||||
294 8 68.921 -8.062522011 -7.989166 0.009169501377 1.188384306e-12 0 1.962818845e-13
|
||||
295 8 216 -84.94655909 -84.982834 0.004534364367 1.973301171e-14 0 3.372873794e-15
|
||||
296 8 175.616 -92.5372774 -92.536373 0.0001130505542 1.082474676e-13 0 1.921252033e-14
|
||||
297 8 74.088 -26.71265433 -26.77612 0.007933208567 8.406758251e-13 0 1.23413094e-13
|
||||
298 8 250.047 -77.54300262 -77.544107 0.0001380478314 1.348343483e-14 0 1.739921762e-15
|
||||
299 8 238.328 -80.09696776 -80.114217 0.002156154988 2.985887014e-14 0 4.527486547e-15
|
||||
300 8 79.507 -42.10923352 -42.143041 0.004225934936 8.873294965e-13 0 1.304279839e-13
|
||||
301 8 185.193 -91.0484765 -91.040671 0.0009756871529 6.885228576e-14 0 1.154018536e-14
|
||||
302 8 110.592 -84.43529582 -84.499231 0.00799189727 3.195082704e-13 0 5.215998491e-14
|
||||
303 8 328.509 -61.77548856 -61.825173 0.006210554434 5.878540336e-14 0 8.695752295e-15
|
||||
304 8 125 -91.2249009 -91.156873 0.008503487686 2.626710929e-13 0 4.315195657e-14
|
||||
305 8 85.184 -54.71048614 -54.658744 0.006467767575 8.711801201e-13 0 1.458244697e-13
|
||||
306 8 274.625 -72.30263169 -72.277255 0.003172086572 1.532270828e-14 0 2.50834567e-15
|
||||
307 8 262.144 -74.93752725 -74.923334 0.001774156745 1.798582636e-14 0 2.843399878e-15
|
||||
308 8 91.125 -64.85266735 -64.798066 0.006825168142 5.038123694e-13 0 8.438668035e-14
|
||||
309 8 132.651 -93.13139176 -93.048342 0.01038121988 1.905847288e-13 0 3.119837139e-14
|
||||
310 8 314.432 -64.38640208 -64.38702 7.724055098e-05 2.424463435e-14 0 3.900193137e-15
|
||||
311 8 117.649 -88.3636073 -88.352871 0.001342037913 3.929722609e-13 0 6.544191929e-14
|
||||
# Volume_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16
|
||||
313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14
|
||||
314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16
|
||||
315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14
|
||||
316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15
|
||||
317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16
|
||||
318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15
|
||||
319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14
|
||||
320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15
|
||||
321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16
|
||||
322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15
|
||||
323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16
|
||||
324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16
|
||||
325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16
|
||||
326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15
|
||||
327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16
|
||||
328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15
|
||||
329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16
|
||||
330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16
|
||||
331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15
|
||||
332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
312 2 74.088 -16.7332092 -16.763625 0.01520790164 7.099353229e-15 0 2.349972069e-15
|
||||
313 2 13.824 16.32535559 16.314145 0.005605295497 7.206477408e-13 0 2.189359805e-13
|
||||
314 2 27 -21.19450038 -21.209071 0.007285308619 8.524690845e-14 0 2.845872055e-14
|
||||
315 2 21.952 -15.79855366 -15.780524 0.009014829387 3.274910445e-13 0 1.205921936e-13
|
||||
316 2 24.389 -18.99894319 -19.002205 0.001630906437 5.65983876e-14 0 1.916710425e-14
|
||||
317 2 29.791 -22.63208654 -22.620568 0.005759269528 1.223367794e-13 0 3.321417215e-14
|
||||
318 2 15.625 4.078068596 4.096885 0.009408202093 3.980569958e-13 0 1.17267307e-13
|
||||
319 2 10.648 56.26309693 56.26276 0.0001684651718 1.290113748e-12 0 4.90646875e-13
|
||||
320 2 46.656 -22.58881547 -22.585113 0.001851235758 1.064824852e-13 0 4.281760132e-14
|
||||
321 2 50.653 -21.79068496 -21.795501 0.002408021354 7.022325188e-15 0 2.34072021e-15
|
||||
322 2 12.167 33.10655801 33.110078 0.001759994898 2.449948043e-13 0 6.483702464e-14
|
||||
323 2 54.872 -20.88036974 -20.885998 0.002814127848 6.466751305e-15 0 2.081668171e-15
|
||||
324 2 39.304 -23.59816272 -23.601336 0.001586639096 4.922784477e-14 0 1.894780629e-14
|
||||
325 2 42.875 -23.20710182 -23.207313 0.000105591261 1.230696119e-14 0 4.736951572e-15
|
||||
326 2 59.319 -19.89998094 -19.898089 0.0009459702552 2.180966656e-14 0 7.799316748e-15
|
||||
327 2 32.768 -23.4054617 -23.405474 6.148751057e-06 6.022627344e-14 0 2.364775042e-14
|
||||
328 2 17.576 -4.770344063 -4.781324 0.005489968594 5.096189894e-13 0 1.534420739e-13
|
||||
329 2 64 -18.87268499 -18.864936 0.00387449444 4.392402055e-15 0 1.415534356e-15
|
||||
330 2 68.921 -17.81340415 -17.813086 0.0001590760504 4.528839094e-15 0 1.480297366e-15
|
||||
331 2 19.683 -11.18640356 -11.197201 0.005398721194 2.008837354e-13 0 6.569744748e-14
|
||||
332 2 35.937 -23.68093667 -23.696705 0.007884165212 7.912770211e-14 0 2.84170835e-14
|
||||
# Volume_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15
|
||||
334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16
|
||||
335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16
|
||||
336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16
|
||||
337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14
|
||||
338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16
|
||||
339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16
|
||||
340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15
|
||||
341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16
|
||||
342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15
|
||||
343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16
|
||||
344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16
|
||||
345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16
|
||||
346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16
|
||||
347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16
|
||||
348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15
|
||||
349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16
|
||||
350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16
|
||||
351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15
|
||||
352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15
|
||||
353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15
|
||||
354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16
|
||||
355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16
|
||||
356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16
|
||||
357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16
|
||||
358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15
|
||||
359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16
|
||||
360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16
|
||||
361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15
|
||||
362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16
|
||||
363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16
|
||||
config # atoms volume energy DFT energy energy error force DFT force force error
|
||||
333 4 39.304 -19.06659267 -19.075994 0.002350333282 2.242940035e-13 0 5.36098943e-14
|
||||
334 4 140.608 -34.89905306 -34.873619 0.00635851401 1.010642247e-16 0 1.457893663e-17
|
||||
335 4 97.336 -43.96877955 -43.950003 0.004694138574 2.126246105e-14 0 5.054185566e-15
|
||||
336 4 54.872 -40.97274776 -40.991909 0.004790309081 1.185535763e-13 0 2.872376816e-14
|
||||
337 4 59.319 -43.42171543 -43.453929 0.008053391272 2.296458862e-13 0 6.082426591e-14
|
||||
338 4 103.823 -42.6597099 -42.686077 0.00659177457 1.126693835e-14 0 2.539877025e-15
|
||||
339 4 148.877 -33.23590559 -33.224653 0.002813146279 9.862084554e-17 0 1.423248321e-17
|
||||
340 4 42.875 -26.8470965 -26.862709 0.003903124023 1.228252896e-13 0 3.072946989e-14
|
||||
341 4 195.112 -25.53507107 -25.519883 0.003797016254 2.40907116e-17 0 2.83911759e-18
|
||||
342 4 32.768 3.473579709 3.463071 0.002627177357 3.931265555e-13 0 9.112155475e-14
|
||||
343 4 157.464 -31.59263229 -31.59595 0.0008294271493 2.267291431e-16 0 4.493514618e-17
|
||||
344 4 64 -45.11218345 -45.100466 0.002929361892 8.744726802e-14 0 1.918622277e-14
|
||||
345 4 68.921 -46.08241156 -46.052258 0.007538389436 3.520769013e-14 0 7.745262722e-15
|
||||
346 4 166.375 -29.98928023 -30.001189 0.002977192407 1.872398106e-17 0 2.20664233e-18
|
||||
347 4 216 -22.83820871 -22.8504 0.003047821897 2.702568737e-16 0 5.516376578e-17
|
||||
348 4 35.937 -9.176834259 -9.164691 0.003035814748 4.157079809e-13 0 9.613143614e-14
|
||||
349 4 205.379 -24.16849395 -24.150343 0.004537736731 2.7878918e-16 0 5.687491188e-17
|
||||
350 4 74.088 -46.43538667 -46.426795 0.00214791762 2.95902722e-14 0 6.469467415e-15
|
||||
351 4 175.616 -28.44095349 -28.451145 0.002547877441 7.659143271e-14 0 2.209485934e-14
|
||||
352 4 27 40.34562349 40.341566 0.001014373394 8.677203983e-13 0 2.146350834e-13
|
||||
353 4 29.791 19.60939801 19.617912 0.00212849842 2.92456555e-13 0 7.553779404e-14
|
||||
354 4 185.193 -26.95615297 -26.954384 0.0004422422046 2.650218936e-16 0 5.405833732e-17
|
||||
355 4 79.507 -46.31606323 -46.323696 0.001908191306 3.148631685e-14 0 7.773046049e-15
|
||||
356 4 85.184 -45.85584792 -45.828947 0.006725230708 1.015713192e-13 0 2.73791593e-14
|
||||
357 4 125 -38.18682329 -38.16029 0.006633321989 7.658848958e-15 0 1.812986134e-15
|
||||
358 4 46.656 -32.94315868 -32.919741 0.005854420743 2.730870501e-13 0 6.625169163e-14
|
||||
359 4 110.592 -41.24029859 -41.272675 0.008094103234 4.187006838e-14 0 1.139506022e-14
|
||||
360 4 117.649 -39.7548132 -39.753322 0.0003727992516 9.870333772e-15 0 2.279709731e-15
|
||||
361 4 50.653 -37.57897366 -37.547435 0.007884665601 1.384184361e-13 0 3.493877641e-14
|
||||
362 4 132.651 -36.5583082 -36.52595 0.008089548856 2.885226053e-16 0 5.871940193e-17
|
||||
363 4 91.125 -45.06584934 -45.016087 0.01244058561 1.491422927e-14 0 3.528053257e-15
|
||||
|
||||
@ -2,19 +2,19 @@
|
||||
---------------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
---------------------------------------------------------------------------------------------------
|
||||
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
|
||||
Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723
|
||||
Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417
|
||||
Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235
|
||||
Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031
|
||||
Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209
|
||||
GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689
|
||||
GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519
|
||||
Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210
|
||||
Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990
|
||||
Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000
|
||||
---------------------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.012917 0.025797 0.122473 0.260052
|
||||
All files 363 4224 0.001918 0.003222 0.064003 0.118266
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
@ -1,5 +0,0 @@
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
|
||||
@ -1,114 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
**************** Begin of Data File ****************
|
||||
file format: extxyz
|
||||
file extension: xyz
|
||||
path to training data set: XYZ
|
||||
path to test data set: XYZ
|
||||
training fraction: 1
|
||||
test fraction: 1
|
||||
randomize training data set: 1
|
||||
randomize test data set: 1
|
||||
error analysis for training data set: 1
|
||||
error analysis for test data set: 0
|
||||
energy/force calculation for training data set: 0
|
||||
energy/force calculation for test data set: 0
|
||||
fitting weight for energy: 100
|
||||
fitting weight for force: 1
|
||||
fitting weight for stress: 0
|
||||
fitting regularization parameter: 1e-10
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
---------------------------------------------------------------
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
maximum number of atoms in periodic domain: 100
|
||||
maximum number of atoms in extended domain: 2700
|
||||
maximum number of neighbors in extended domain: 270000
|
||||
size of double memory: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 32 x 32
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
---------------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
---------------------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.011286 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 0.012917 0.025797 0.122473 0.260052
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:01
|
||||
@ -1,114 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
**************** Begin of Data File ****************
|
||||
file format: extxyz
|
||||
file extension: xyz
|
||||
path to training data set: XYZ
|
||||
path to test data set: XYZ
|
||||
training fraction: 1
|
||||
test fraction: 1
|
||||
randomize training data set: 1
|
||||
randomize test data set: 1
|
||||
error analysis for training data set: 1
|
||||
error analysis for test data set: 0
|
||||
energy/force calculation for training data set: 0
|
||||
energy/force calculation for test data set: 0
|
||||
fitting weight for energy: 100
|
||||
fitting weight for force: 1
|
||||
fitting weight for stress: 0
|
||||
fitting regularization parameter: 1e-10
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
---------------------------------------------------------------
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
maximum number of atoms in periodic domain: 100
|
||||
maximum number of atoms in extended domain: 2700
|
||||
maximum number of neighbors in extended domain: 270000
|
||||
size of double memory: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 32 x 32
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
---------------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
---------------------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.011286 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 0.012917 0.025797 0.122473 0.260052
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 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 nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
||||
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
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
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# 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}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair pod, perpetual
|
||||
attributes: full, newton on
|
||||
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
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
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 1.51641 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 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 | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02
|
||||
Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01
|
||||
Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01
|
||||
Other | | 0.0001254 | | | 0.01
|
||||
|
||||
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: 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
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:01
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 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 nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
||||
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
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 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)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# 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}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair pod, perpetual
|
||||
attributes: full, newton on
|
||||
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
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
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 0.437423 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s
|
||||
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96
|
||||
Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07
|
||||
Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01
|
||||
Other | | 0.0009598 | | | 0.22
|
||||
|
||||
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: 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
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:00
|
||||
3
examples/PACKAGES/pod/Ta/pod.gdd.dat
Normal file
3
examples/PACKAGES/pod/Ta/pod.gdd.dat
Normal file
@ -0,0 +1,3 @@
|
||||
# Time-averaged data for fix gdd
|
||||
# TimeStep Number-of-rows
|
||||
# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123]
|
||||
3
examples/PACKAGES/pod/Ta/pod.ldd.dat
Normal file
3
examples/PACKAGES/pod/Ta/pod.ldd.dat
Normal file
@ -0,0 +1,3 @@
|
||||
# Time-averaged data for fix ldd
|
||||
# TimeStep Number-of-rows
|
||||
# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244]
|
||||
@ -1,183 +0,0 @@
|
||||
POD_coefficients: 182
|
||||
-4.35182
|
||||
3.57837
|
||||
2.25497
|
||||
4.84612
|
||||
-2.06319
|
||||
-1.17070
|
||||
-0.23842
|
||||
9.17160
|
||||
36.02366
|
||||
16.65304
|
||||
-141.18403
|
||||
37.17722
|
||||
0.46028
|
||||
-9.76148
|
||||
-0.03681
|
||||
15.64520
|
||||
2.29791
|
||||
0.02143
|
||||
2.69735
|
||||
-0.35336
|
||||
0.51108
|
||||
-2.36290
|
||||
0.18617
|
||||
-0.13079
|
||||
1.02666
|
||||
0.21514
|
||||
0.08075
|
||||
-0.28347
|
||||
-0.45059
|
||||
-0.24762
|
||||
-1.13671
|
||||
-0.30577
|
||||
0.60504
|
||||
0.31285
|
||||
-0.10639
|
||||
-0.06957
|
||||
0.21961
|
||||
-0.10426
|
||||
0.80318
|
||||
-11.41460
|
||||
-10.26102
|
||||
-0.03887
|
||||
-18.86071
|
||||
-4.47372
|
||||
-1.76858
|
||||
-0.92503
|
||||
0.42654
|
||||
0.35849
|
||||
0.56611
|
||||
-0.79354
|
||||
5.65136
|
||||
8.75283
|
||||
-6.22283
|
||||
-4.34623
|
||||
10.20031
|
||||
6.53360
|
||||
7.16688
|
||||
2.19236
|
||||
5.90789
|
||||
3.52173
|
||||
7.97264
|
||||
0.21104
|
||||
-0.01015
|
||||
0.01023
|
||||
0.03088
|
||||
0.10222
|
||||
0.05366
|
||||
-0.08037
|
||||
-3.17612
|
||||
-3.45669
|
||||
-0.79282
|
||||
-2.38323
|
||||
-0.69797
|
||||
-1.44780
|
||||
-0.03351
|
||||
-0.05645
|
||||
0.01901
|
||||
-0.01923
|
||||
0.05401
|
||||
-0.02095
|
||||
1.45651
|
||||
1.58812
|
||||
1.41188
|
||||
2.18122
|
||||
3.04893
|
||||
1.09294
|
||||
3.03781
|
||||
1.07249
|
||||
0.50262
|
||||
0.81150
|
||||
0.35997
|
||||
0.64602
|
||||
-0.04245
|
||||
0.00113
|
||||
-0.02894
|
||||
0.04382
|
||||
-0.06556
|
||||
0.00052
|
||||
4.67541
|
||||
0.11812
|
||||
1.52428
|
||||
-0.17075
|
||||
0.20231
|
||||
0.36857
|
||||
0.61744
|
||||
0.20190
|
||||
-0.00816
|
||||
0.16194
|
||||
-0.12948
|
||||
-0.02136
|
||||
-2.19271
|
||||
0.62510
|
||||
0.20030
|
||||
-0.27621
|
||||
-0.58116
|
||||
-0.21792
|
||||
-1.82295
|
||||
-0.32166
|
||||
-0.64550
|
||||
-0.11580
|
||||
-0.02438
|
||||
-0.08057
|
||||
0.19538
|
||||
0.04119
|
||||
0.00323
|
||||
0.06530
|
||||
-0.02547
|
||||
-0.01404
|
||||
0.22336
|
||||
-0.48191
|
||||
-0.10715
|
||||
-0.25685
|
||||
-0.65069
|
||||
-0.31428
|
||||
-0.06947
|
||||
0.11924
|
||||
0.05467
|
||||
0.12105
|
||||
-0.03980
|
||||
-0.00295
|
||||
-2.14413
|
||||
0.82345
|
||||
0.23083
|
||||
-0.24925
|
||||
-0.36678
|
||||
-0.16709
|
||||
1.20410
|
||||
-0.47756
|
||||
-0.11104
|
||||
0.09587
|
||||
0.03722
|
||||
0.00309
|
||||
-0.29879
|
||||
-0.06463
|
||||
-0.10236
|
||||
-0.02276
|
||||
-0.06012
|
||||
-0.02985
|
||||
12.06876
|
||||
-3.39995
|
||||
0.85590
|
||||
-0.77481
|
||||
-1.13392
|
||||
-0.40511
|
||||
-0.08005
|
||||
-0.07162
|
||||
-0.05978
|
||||
-0.02407
|
||||
-0.06031
|
||||
-0.02307
|
||||
-10.24105
|
||||
2.49356
|
||||
-1.14052
|
||||
0.70453
|
||||
0.99988
|
||||
0.33862
|
||||
2.43469
|
||||
-1.16557
|
||||
-0.23708
|
||||
0.03482
|
||||
-0.05280
|
||||
-0.02735
|
||||
@ -1,33 +0,0 @@
|
||||
# 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
|
||||
|
||||
@ -1,387 +0,0 @@
|
||||
# Displaced_A15.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845
|
||||
2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238
|
||||
3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593
|
||||
4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353
|
||||
5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536
|
||||
6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365
|
||||
7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107
|
||||
8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222
|
||||
9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232
|
||||
# Displaced_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679
|
||||
11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792
|
||||
12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093
|
||||
13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465
|
||||
14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316
|
||||
15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617
|
||||
16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386
|
||||
17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621
|
||||
18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596
|
||||
# Displaced_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294
|
||||
20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171
|
||||
21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561
|
||||
22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537
|
||||
23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897
|
||||
24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111
|
||||
25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849
|
||||
26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595
|
||||
27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837
|
||||
# Elastic_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
28 2 -23.69025375 -23.689367 0.0004433751768 0.0006229111456 0.0006222748589 9.850534294e-07
|
||||
29 2 -23.690768 -23.689888 0.0004399996606 0.0006181832344 0.0006166052222 1.005063831e-06
|
||||
30 2 -23.69082186 -23.689996 0.0004129292199 0.0008798076914 0.0008810425642 1.748431771e-06
|
||||
31 2 -23.69166748 -23.690957 0.0003552395228 1.000599546e-06 0 4.011214433e-07
|
||||
32 2 -23.69137648 -23.690521 0.0004277406839 0.0005992884516 0.0005982273815 7.219402767e-07
|
||||
33 2 -23.69120607 -23.69038 0.000413036746 0.000594795449 0.0005925723585 9.949794864e-07
|
||||
34 2 -23.6900782 -23.689202 0.000438099978 0.0006263336007 0.0006279363025 1.111474332e-06
|
||||
35 2 -23.69121642 -23.690482 0.0003672088475 0.00086350893 0.0008640138888 1.400551425e-06
|
||||
36 2 -23.69074792 -23.689902 0.0004229601404 0.0006176589245 0.0006152154094 9.894995842e-07
|
||||
37 2 -23.6914111 -23.690563 0.0004240514006 0.0006052368582 0.0006038725031 4.148713688e-07
|
||||
38 2 -23.69095105 -23.690207 0.0003720253444 0.001071999394 0.00107369735 7.195087511e-07
|
||||
39 2 -23.69007856 -23.689285 0.0003967806815 0.0008875291033 0.000890013483 1.187797446e-06
|
||||
40 2 -23.69061639 -23.689768 0.0004241940528 0.00107874486 0.001080249045 1.09850755e-06
|
||||
41 2 -23.69064479 -23.68968 0.0004823957182 0.0008702114429 0.0008680034562 8.482668094e-07
|
||||
42 2 -23.6910243 -23.690074 0.0004751495365 0.001368926593 0.001373818765 2.351835771e-06
|
||||
43 2 -23.68910107 -23.688108 0.0004965341502 0.0006334704764 0.0006336134468 5.990110163e-07
|
||||
44 2 -23.69003986 -23.689241 0.0003994287496 0.0008886654529 0.0008880101351 1.319380731e-06
|
||||
45 2 -23.69042994 -23.68952 0.0004549677771 0.0008868888968 0.0008860011287 4.688590432e-07
|
||||
46 2 -23.68738487 -23.686278 0.0005534329248 0.0006426681164 0.0006406777661 9.718938063e-07
|
||||
47 2 -23.69095089 -23.690097 0.0004269463837 0.0008409065407 0.0008410160522 1.331153983e-06
|
||||
48 2 -23.69158161 -23.690811 0.0003853032969 0.0008464480591 0.0008500070588 1.611890257e-06
|
||||
49 2 -23.69114597 -23.690266 0.0004399838162 0.001039354626 0.001044322747 3.354760892e-06
|
||||
50 2 -23.6914223 -23.690597 0.0004126524984 0.001045529019 0.001050833003 2.164890519e-06
|
||||
51 2 -23.69157045 -23.690673 0.000448723371 0.0006045419676 0.0006038907186 7.138092253e-07
|
||||
52 2 -23.69135377 -23.690551 0.0004013838132 0.0008554941993 0.0008590064028 1.199818147e-06
|
||||
53 2 -23.6914855 -23.690693 0.0003962481391 0.0008561040807 0.0008590110593 1.062310127e-06
|
||||
54 2 -23.69110782 -23.69021 0.0004489100066 0.0008699576152 0.0008730051546 1.100920756e-06
|
||||
55 2 -23.68987142 -23.688943 0.0004642105928 0.0008789741194 0.0008800306813 8.92018913e-07
|
||||
56 2 -23.69108099 -23.690136 0.0004724937378 0.0005971006713 0.000593996633 9.809423198e-07
|
||||
57 2 -23.6884849 -23.687444 0.0005204491042 0.000904649919 0.000903059245 1.159812589e-06
|
||||
58 2 -23.69061659 -23.689801 0.0004077963743 0.0008734822906 0.0008740011442 2.825876968e-07
|
||||
59 2 -23.69129673 -23.690408 0.0004443659273 8.294238722e-07 0 3.094976672e-07
|
||||
60 2 -23.69128183 -23.690362 0.0004599146039 0.0006083806397 0.0006067503605 7.610598464e-07
|
||||
61 2 -23.68992958 -23.688881 0.0005242884644 0.000821029922 0.0008250054545 1.71686782e-06
|
||||
62 2 -23.6913441 -23.690515 0.0004145518648 0.001475621399 0.001475779794 2.84677577e-06
|
||||
63 2 -23.69141171 -23.690551 0.0004303564504 0.0005957866015 0.0005996599036 1.20514709e-06
|
||||
64 2 -23.69029628 -23.689487 0.0004046403158 0.0006212225944 0.0006194384554 9.873937532e-07
|
||||
65 2 -23.69072139 -23.68986 0.0004306945962 0.0008858828979 0.0008860124153 5.860284088e-07
|
||||
66 2 -23.69018379 -23.689288 0.0004478949008 0.001400963016 0.001396479144 1.244329984e-06
|
||||
67 2 -23.69129611 -23.690457 0.0004195546182 0.0005914019669 0.0005939831647 1.147186262e-06
|
||||
68 2 -23.69084551 -23.689792 0.0005267528672 0.0008274902414 0.0008340587509 2.923475453e-06
|
||||
69 2 -23.69101454 -23.690006 0.0005042723904 0.0005874526839 0.0005897694465 1.183912924e-06
|
||||
70 2 -23.69137638 -23.690571 0.000402691994 0.0005935054979 0.0005939781141 8.884918862e-07
|
||||
71 2 -23.69114123 -23.690213 0.0004641143201 0.001085937193 0.001084315452 6.623820068e-07
|
||||
72 2 -23.69146017 -23.690617 0.0004215869658 0.0005980165481 0.0006024682564 1.268404944e-06
|
||||
73 2 -23.69063494 -23.689761 0.0004369696294 0.0008787872001 0.0008790688255 2.274049375e-06
|
||||
74 2 -23.69116059 -23.69027 0.0004452958397 6.913233052e-07 0 2.060281613e-07
|
||||
75 2 -23.69134793 -23.690599 0.0003744660576 0.0006108390866 0.0006137752031 6.96527736e-07
|
||||
76 2 -23.69149586 -23.69061 0.0004429283645 9.198413091e-07 0 3.754401369e-07
|
||||
77 2 -23.69139951 -23.690603 0.0003982565418 0.0008543320292 0.0008590331775 1.578633627e-06
|
||||
78 2 -23.68884519 -23.687908 0.0004685934904 0.0009053957054 0.0009010105438 1.657834627e-06
|
||||
79 2 -23.69142551 -23.690688 0.0003687527847 0.0008461959647 0.0008470064935 1.246502358e-06
|
||||
80 2 -23.69088798 -23.689988 0.0004499883039 0.0006191457459 0.0006194465272 7.974697206e-07
|
||||
81 2 -23.69054504 -23.689613 0.0004660181693 0.0008740608763 0.0008740732235 7.595219281e-07
|
||||
82 2 -23.69150291 -23.690678 0.0004124547512 0.000610815565 0.0006123757017 8.071847352e-07
|
||||
83 2 -23.69107508 -23.69017 0.0004525405781 0.0008712164372 0.0008750051428 1.391960695e-06
|
||||
84 2 -23.68888774 -23.687892 0.0004978720826 0.001115255323 0.001112070142 1.300271383e-06
|
||||
85 2 -23.69100617 -23.690132 0.0004370853773 0.0008623539978 0.000868018433 1.989797184e-06
|
||||
86 2 -23.69156961 -23.690843 0.0003633026522 0.0006034844173 0.0006081134763 1.367563513e-06
|
||||
87 2 -23.6914135 -23.690598 0.0004077495027 0.001205622469 0.001217674833 4.139579599e-06
|
||||
88 2 -23.69152569 -23.690656 0.0004348453461 0.0005982210923 0.0006024765556 1.339909066e-06
|
||||
89 2 -23.69122964 -23.690254 0.00048782182 0.001039614512 0.001043496047 2.818899799e-06
|
||||
90 2 -23.69160573 -23.690694 0.0004558641588 0.0006005238032 0.0006010740387 4.468144277e-07
|
||||
91 2 -23.69097667 -23.690097 0.0004398327929 0.0008742196236 0.0008730234819 9.401054078e-07
|
||||
92 2 -23.68931978 -23.688402 0.000458891277 0.0006323492378 0.000632180354 2.788895255e-07
|
||||
93 2 -23.68957636 -23.688669 0.0004536814608 0.001093068336 0.001092474256 1.597403354e-06
|
||||
94 2 -23.69136079 -23.690538 0.0004113951269 0.0008559692215 0.0008610145179 1.717480332e-06
|
||||
95 2 -23.69064046 -23.689722 0.0004592296819 0.0006203235661 0.0006251287867 1.466428815e-06
|
||||
96 2 -23.69148677 -23.690581 0.0004528827615 7.127210559e-07 0 2.255863159e-07
|
||||
97 2 -23.68967251 -23.688755 0.0004587561741 0.0006269092047 0.0006251143895 8.456044924e-07
|
||||
98 2 -23.69038245 -23.689312 0.0005352258985 0.0008260738577 0.0008290597083 1.434578094e-06
|
||||
99 2 -23.6885155 -23.687388 0.000563750435 0.001127068066 0.001120237475 2.790106364e-06
|
||||
100 2 -23.69147138 -23.690664 0.0004036883861 0.0006101343713 0.0006109402589 2.333308226e-07
|
||||
101 2 -23.69059185 -23.68941 0.0005909264985 0.0005851627979 0.0005883553348 1.578359791e-06
|
||||
102 2 -23.69082355 -23.690035 0.0003942730081 0.0008795919888 0.0008810062429 8.322915827e-07
|
||||
103 2 -23.69101815 -23.690015 0.0005015766298 0.0008420116739 0.0008450195264 1.339928081e-06
|
||||
104 2 -23.6915919 -23.690752 0.0004199497676 0.0005974770628 0.0005996415596 9.70808844e-07
|
||||
105 2 -23.69060481 -23.689825 0.0003899065755 0.0008774617579 0.0008800215906 1.681761199e-06
|
||||
106 2 -23.69149834 -23.690562 0.0004681676 0.0008527074936 0.0008560011682 1.11226924e-06
|
||||
107 2 -23.69145561 -23.690622 0.0004168050595 0.0008363624298 0.0008390017878 8.930611273e-07
|
||||
108 2 -23.68965306 -23.688764 0.0004445297309 0.0008936263738 0.0008910185183 1.309339573e-06
|
||||
109 2 -23.69077552 -23.690011 0.0003822592712 0.0006203793746 0.0006194287691 3.133550229e-07
|
||||
110 2 -23.68867102 -23.687696 0.0004875100015 0.001086068328 0.001087589996 1.327020171e-06
|
||||
111 2 -23.69172933 -23.691019 0.0003551646935 0.000852013148 0.0008540035129 9.847230007e-07
|
||||
112 2 -23.68991099 -23.689025 0.000442996005 6.46227386e-07 0 2.557212911e-07
|
||||
113 2 -23.69080506 -23.689952 0.0004265318142 7.012777671e-07 0 2.758977769e-07
|
||||
114 2 -23.69152793 -23.69061 0.0004589654148 0.0008542966264 0.0008580011655 1.338482046e-06
|
||||
115 2 -23.69153556 -23.690595 0.0004702783823 0.000867974804 0.0008680069124 6.687384672e-07
|
||||
116 2 -23.69117399 -23.690231 0.000471493636 0.0005924023762 0.0005925892338 1.259776007e-07
|
||||
117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07
|
||||
118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07
|
||||
119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06
|
||||
120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07
|
||||
121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06
|
||||
122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07
|
||||
123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06
|
||||
124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06
|
||||
125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06
|
||||
126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07
|
||||
127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07
|
||||
# Elastic_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
128 4 -46.43709855 -46.437936 0.0002093617328 0.0008950059332 0.001265949446 0.0001464529791
|
||||
129 4 -46.4407039 -46.438504 0.0005499744469 0.0009975948265 0.001492549497 0.0001384062515
|
||||
130 4 -46.43497365 -46.436378 0.0003510867184 0.0005521282525 0.000810592376 9.989141969e-05
|
||||
131 4 -46.44077415 -46.441551 0.0001942123898 0.001132197907 0.001283675193 6.296966657e-05
|
||||
132 4 -46.41517164 -46.416957 0.0004463408133 0.000917990147 0.001186145859 8.226324971e-05
|
||||
133 4 -46.43849879 -46.440495 0.0004990529713 0.001000780113 0.001212440514 6.935590465e-05
|
||||
134 4 -46.43777706 -46.437972 4.873595839e-05 0.001389269665 0.002358226452 0.0002414827518
|
||||
135 4 -46.44772061 -46.44586 0.0004651524929 0.00136379307 0.002033949852 0.0001874009366
|
||||
136 4 -46.43566097 -46.435744 2.075858871e-05 0.0009531675039 0.001690849491 0.0002499304712
|
||||
137 4 -46.4397151 -46.438209 0.0003765248409 0.0008871611703 0.001160049999 6.827992039e-05
|
||||
138 4 -46.42609455 -46.42629 4.886349894e-05 0.0005556350766 0.0005297018029 1.21651498e-05
|
||||
139 4 -46.44149051 -46.443301 0.0004526223375 0.001132510738 0.001818421568 0.0001734412988
|
||||
140 4 -46.43896893 -46.439002 8.267473937e-06 0.001179879164 0.001416973535 6.937478941e-05
|
||||
141 4 -46.43123555 -46.432438 0.0003006112875 0.001147766739 0.001010469198 6.008540236e-05
|
||||
142 4 -46.41017485 -46.412654 0.0006197883649 0.001371501311 0.001801959766 0.0001610014112
|
||||
143 4 -46.44246774 -46.443231 0.0001908144167 0.0008879088126 0.001691590967 0.0001867981938
|
||||
144 4 -46.43057135 -46.431513 0.0002354128564 0.001455115574 0.001680544852 7.970584502e-05
|
||||
145 4 -46.43314849 -46.435608 0.0006148766383 0.000895665005 0.0009593039143 1.661569891e-05
|
||||
146 4 -46.43895751 -46.437689 0.0003171270659 0.001001644887 0.001217708504 8.864745791e-05
|
||||
147 4 -46.4271122 -46.428447 0.0003336990143 0.001053852574 0.002060081552 0.0002791878204
|
||||
148 4 -46.43182739 -46.432255 0.000106902789 0.0007125255966 0.0006274201144 7.371627608e-05
|
||||
149 4 -46.44177161 -46.442315 0.0001358463057 0.001140463867 0.002424436842 0.0003371037421
|
||||
150 4 -46.43717254 -46.436613 0.000139884251 0.0005515470124 0.0005321240457 4.25980675e-05
|
||||
151 4 -46.43004027 -46.430825 0.0001961823592 0.001008902912 0.001399987143 0.0001075255834
|
||||
152 4 -46.43208405 -46.43312 0.0002589881882 0.0005518528033 0.0007272771136 5.274203147e-05
|
||||
153 4 -46.43371444 -46.434347 0.000158140244 0.0008969169177 0.001284451634 0.000116451331
|
||||
154 4 -46.42879982 -46.430573 0.0004432948912 0.0009069765322 0.001315746176 0.0001014266222
|
||||
155 4 -46.44729799 -46.445665 0.0004082485341 0.001210137892 0.00180789159 0.0001638465464
|
||||
156 4 -46.43544342 -46.435898 0.0001136447769 0.0008978231434 0.001869300939 0.0002335504461
|
||||
157 4 -46.44021163 -46.442107 0.0004738424917 0.0007064270827 0.0006020930161 3.471655618e-05
|
||||
158 4 -46.43498956 -46.434432 0.0001393896227 0.0009533481605 0.001092982159 7.242855265e-05
|
||||
159 4 -46.43803608 -46.436308 0.0004320210529 0.001263659168 0.001839150891 0.0001727461868
|
||||
160 4 -46.42268734 -46.423938 0.0003126642441 0.001014412719 0.001463463016 0.0001717552709
|
||||
161 4 -46.42662921 -46.428115 0.0003714482928 0.0007136207063 0.0008584497656 6.405723837e-05
|
||||
162 4 -46.42531434 -46.4269 0.0003964160099 0.001206355349 0.001845719914 0.0002046485876
|
||||
163 4 -46.42224822 -46.421142 0.00027655517 0.001156356408 0.001309150106 4.994079618e-05
|
||||
164 4 -46.4302643 -46.432233 0.0004921743842 0.0007882966199 0.0007253109678 2.466489974e-05
|
||||
165 4 -46.43017473 -46.429408 0.0001916835518 0.000899021915 0.001068327665 6.208651635e-05
|
||||
166 4 -46.44541887 -46.445145 6.846642975e-05 0.001028604344 0.001776038288 0.0001975509563
|
||||
167 4 -46.43410132 -46.435868 0.0004416698523 0.00126629641 0.002376074704 0.0003279007933
|
||||
168 4 -46.43919494 -46.439663 0.0001170158831 0.0005441672792 0.001119403413 0.0001039537827
|
||||
169 4 -46.42584101 -46.428287 0.0006114968909 0.001286554794 0.001277000392 3.606396056e-05
|
||||
170 4 -46.42254993 -46.424584 0.000508517271 0.0007166928246 0.0008032957114 3.058246984e-05
|
||||
171 4 -46.41053526 -46.413045 0.0006274344802 0.001077488731 0.001248322074 4.395073797e-05
|
||||
172 4 -46.43440112 -46.436994 0.0006482191497 0.0009567631962 0.001331939188 0.0001491134491
|
||||
173 4 -46.44377744 -46.443604 4.335911262e-05 0.0009956173287 0.001177046303 8.761456142e-05
|
||||
174 4 -46.44028269 -46.439718 0.0001411716593 9.067044161e-07 0 2.475504855e-07
|
||||
175 4 -46.43723548 -46.435527 0.0004271206705 0.001133620344 0.0009338393866 8.014312499e-05
|
||||
176 4 -46.43396161 -46.434787 0.0002063465503 0.001150111339 0.00117329195 4.934565354e-05
|
||||
177 4 -46.43612253 -46.434929 0.0002983823621 0.001267526966 0.001349491756 5.093502218e-05
|
||||
178 4 -46.42638491 -46.426499 2.852244117e-05 0.001164859691 0.001248937949 4.347949244e-05
|
||||
179 4 -46.43717201 -46.437025 3.675245971e-05 0.0007725496777 0.000938418883 6.831038049e-05
|
||||
180 4 -46.4281895 -46.428937 0.0001868757356 0.001151243959 0.001286352984 4.994282406e-05
|
||||
181 4 -46.44116364 -46.442516 0.0003380892793 0.0007032387465 0.00094855469 0.0001088604201
|
||||
182 4 -46.42978258 -46.428736 0.0002616440103 0.001009629916 0.001424321593 0.0001089615662
|
||||
183 4 -46.43305551 -46.433359 7.587361447e-05 0.001156682853 0.001276381604 4.128766832e-05
|
||||
184 4 -46.44006475 -46.438799 0.0003164382753 0.0007752996065 0.0008186940821 3.548756745e-05
|
||||
185 4 -46.44169053 -46.441993 7.561864672e-05 0.0008970969052 0.001887735151 0.0002223397932
|
||||
186 4 -46.43727222 -46.439033 0.0004401954936 0.0007708721088 0.000821568013 4.107007018e-05
|
||||
187 4 -46.43632517 -46.436967 0.0001604574289 0.001052390296 0.001482323514 0.0001388091482
|
||||
188 4 -46.42718259 -46.427245 1.560352526e-05 0.001072419721 0.001293885621 7.709435507e-05
|
||||
189 4 -46.43874841 -46.438046 0.0001756024201 0.001260671216 0.001627288542 0.0001002074435
|
||||
190 4 -46.41877429 -46.420083 0.0003271768634 0.00142160315 0.002395244873 0.0003233098312
|
||||
191 4 -46.44621445 -46.445247 0.0002418615665 0.0009904374428 0.001219330964 5.687306262e-05
|
||||
192 4 -46.44511464 -46.446044 0.0002323410927 0.0008790838348 0.001305329077 0.0001107509197
|
||||
193 4 -46.43564394 -46.434472 0.0002929851777 0.000890378693 0.0008323340675 4.743679034e-05
|
||||
194 4 -46.44317175 -46.44458 0.0003520619573 0.0007034014662 0.0009744208536 5.172015881e-05
|
||||
195 4 -46.44087095 -46.441776 0.0002262624122 0.00113922313 0.001339231869 8.765052415e-05
|
||||
196 4 -46.43719326 -46.436389 0.0002010659177 0.001277508928 0.001786741168 0.0001303767454
|
||||
197 4 -46.44563996 -46.446416 0.0001940097871 0.0007007387602 0.0006588778339 5.645487424e-05
|
||||
198 4 -46.44980864 -46.449806 6.606823266e-07 0.001232826529 0.002135055034 0.0002384857832
|
||||
199 4 -46.42466674 -46.427189 0.0006305654832 0.001011828255 0.001050788276 2.797047454e-05
|
||||
200 4 -46.42588993 -46.427857 0.000491766418 0.001010915484 0.001487666629 0.0001398462887
|
||||
201 4 -46.44273693 -46.44004 0.0006742317456 0.0007050795233 0.000757202747 2.506458135e-05
|
||||
202 4 -46.43659247 -46.437214 0.0001553829854 0.0008924045914 0.001505586265 0.0001475571029
|
||||
203 4 -46.42189527 -46.422628 0.0001831835233 0.0009120248848 0.001601713458 0.0002207350143
|
||||
204 4 -46.44387014 -46.443535 8.378431277e-05 0.001253187495 0.001590304373 0.0001006147174
|
||||
205 4 -46.4386991 -46.439922 0.0003057254875 0.001138308324 0.001530493385 0.0001018467819
|
||||
206 4 -46.43732669 -46.437675 8.707637653e-05 0.00144833639 0.002440246094 0.0003149341193
|
||||
207 4 -46.44459348 -46.445558 0.0002411303465 0.0008716893522 0.00113392416 7.56134454e-05
|
||||
208 4 -46.43888136 -46.439106 5.615896373e-05 0.001259801268 0.001830731002 0.0001709222499
|
||||
209 4 -46.44452218 -46.443073 0.000362294488 0.0005355233492 0.0005766870902 1.79131844e-05
|
||||
210 4 -46.44072829 -46.4397 0.0002570727366 0.0008912594074 0.001204174406 7.190949652e-05
|
||||
211 4 -46.43632905 -46.436374 1.123701302e-05 0.00100454144 0.001461656594 0.0001640759619
|
||||
212 4 -46.42622449 -46.426557 8.312836801e-05 0.0009090508417 0.001359624213 9.618645017e-05
|
||||
213 4 -46.43334095 -46.434009 0.0001670117853 0.001064727099 0.001391131194 0.0001118380718
|
||||
214 4 -46.43528491 -46.436262 0.0002442735765 0.001381671175 0.002503347159 0.0002862586192
|
||||
215 4 -46.43302209 -46.434505 0.0003707286996 0.001050895795 0.001041637173 1.894959196e-05
|
||||
216 4 -46.43866543 -46.438768 2.564354619e-05 0.001038218613 0.001098285027 4.514351427e-05
|
||||
217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05
|
||||
218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05
|
||||
219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408
|
||||
220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05
|
||||
221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318
|
||||
222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05
|
||||
223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05
|
||||
224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05
|
||||
225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05
|
||||
226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05
|
||||
227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219
|
||||
# GSF_110.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808
|
||||
229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198
|
||||
230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584
|
||||
231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436
|
||||
232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685
|
||||
233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194
|
||||
234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107
|
||||
235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625
|
||||
236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536
|
||||
237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421
|
||||
238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844
|
||||
239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528
|
||||
240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035
|
||||
241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384
|
||||
242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182
|
||||
243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377
|
||||
244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473
|
||||
245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077
|
||||
246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421
|
||||
247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062
|
||||
248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486
|
||||
249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616
|
||||
# GSF_112.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711
|
||||
251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523
|
||||
252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874
|
||||
253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387
|
||||
254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848
|
||||
255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332
|
||||
256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376
|
||||
257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307
|
||||
258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855
|
||||
259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348
|
||||
260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825
|
||||
261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484
|
||||
262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424
|
||||
263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289
|
||||
264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374
|
||||
265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133
|
||||
266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845
|
||||
267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253
|
||||
268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065
|
||||
269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003
|
||||
270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983
|
||||
271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672
|
||||
# Liquid.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869
|
||||
273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775
|
||||
274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309
|
||||
# Surface.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958
|
||||
276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018
|
||||
277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461
|
||||
278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763
|
||||
279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863
|
||||
280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101
|
||||
281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739
|
||||
# Volume_A15.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15
|
||||
283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15
|
||||
284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15
|
||||
285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15
|
||||
286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15
|
||||
287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16
|
||||
288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15
|
||||
289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14
|
||||
290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15
|
||||
291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15
|
||||
292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15
|
||||
293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16
|
||||
294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14
|
||||
295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16
|
||||
296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15
|
||||
297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14
|
||||
298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16
|
||||
299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15
|
||||
300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14
|
||||
301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15
|
||||
302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14
|
||||
303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15
|
||||
304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16
|
||||
305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14
|
||||
306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16
|
||||
307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16
|
||||
308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15
|
||||
309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15
|
||||
310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16
|
||||
311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15
|
||||
# Volume_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17
|
||||
313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13
|
||||
314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15
|
||||
315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14
|
||||
316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14
|
||||
317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15
|
||||
318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14
|
||||
319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13
|
||||
320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16
|
||||
321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16
|
||||
322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13
|
||||
323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16
|
||||
324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16
|
||||
325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16
|
||||
326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16
|
||||
327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16
|
||||
328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14
|
||||
329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17
|
||||
330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17
|
||||
331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14
|
||||
332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16
|
||||
# Volume_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14
|
||||
334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17
|
||||
335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16
|
||||
336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15
|
||||
337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15
|
||||
338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16
|
||||
339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16
|
||||
340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15
|
||||
341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17
|
||||
342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14
|
||||
343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17
|
||||
344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16
|
||||
345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16
|
||||
346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16
|
||||
347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16
|
||||
348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14
|
||||
349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17
|
||||
350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16
|
||||
351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15
|
||||
352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13
|
||||
353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14
|
||||
354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16
|
||||
355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16
|
||||
356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15
|
||||
357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16
|
||||
358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14
|
||||
359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15
|
||||
360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16
|
||||
361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15
|
||||
362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17
|
||||
363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16
|
||||
@ -1,20 +0,0 @@
|
||||
**************** 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 0.000554 0.000680 0.066393 0.083014
|
||||
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||
GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765
|
||||
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||
---------------------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
@ -1,5 +0,0 @@
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
|
||||
@ -1,114 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
**************** Begin of Data File ****************
|
||||
file format: extxyz
|
||||
file extension: xyz
|
||||
path to training data set: ../Ta/XYZ
|
||||
path to test data set: ../Ta/XYZ
|
||||
training fraction: 1
|
||||
test fraction: 1
|
||||
randomize training data set: 1
|
||||
randomize test data set: 1
|
||||
error analysis for training data set: 1
|
||||
error analysis for test data set: 0
|
||||
energy/force calculation for training data set: 0
|
||||
energy/force calculation for test data set: 0
|
||||
fitting weight for energy: 100
|
||||
fitting weight for force: 1
|
||||
fitting weight for stress: 0
|
||||
fitting regularization parameter: 1e-10
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
---------------------------------------------------------------
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
maximum number of atoms in periodic domain: 100
|
||||
maximum number of atoms in extended domain: 2700
|
||||
maximum number of neighbors in extended domain: 270000
|
||||
size of double memory: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 182 x 182
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
---------------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
---------------------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
|
||||
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||
GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765
|
||||
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||
---------------------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:01
|
||||
@ -1,114 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
**************** Begin of Data File ****************
|
||||
file format: extxyz
|
||||
file extension: xyz
|
||||
path to training data set: ../Ta/XYZ
|
||||
path to test data set: ../Ta/XYZ
|
||||
training fraction: 1
|
||||
test fraction: 1
|
||||
randomize training data set: 1
|
||||
randomize test data set: 1
|
||||
error analysis for training data set: 1
|
||||
error analysis for test data set: 0
|
||||
energy/force calculation for training data set: 0
|
||||
energy/force calculation for test data set: 0
|
||||
fitting weight for energy: 100
|
||||
fitting weight for force: 1
|
||||
fitting weight for stress: 0
|
||||
fitting regularization parameter: 1e-10
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
---------------------------------------------------------------
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
maximum number of atoms in periodic domain: 100
|
||||
maximum number of atoms in extended domain: 2700
|
||||
maximum number of neighbors in extended domain: 270000
|
||||
size of double memory: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 182 x 182
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
---------------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
---------------------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
|
||||
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
|
||||
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||
---------------------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 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 nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
||||
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
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
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# 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}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair pod, perpetual
|
||||
attributes: full, newton on
|
||||
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
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.847697 0 -11.809222 13502.169
|
||||
10 296.47494 -11.847245 0 -11.809222 13529.584
|
||||
20 286.0918 -11.845913 0 -11.809222 13613.884
|
||||
30 269.42275 -11.843776 0 -11.809222 13759.746
|
||||
40 247.39423 -11.84095 0 -11.809222 13972.073
|
||||
50 221.23976 -11.837596 0 -11.809222 14253.202
|
||||
60 192.43252 -11.833901 0 -11.809222 14600.367
|
||||
70 162.59874 -11.830075 0 -11.809221 15004.156
|
||||
80 133.41531 -11.826332 0 -11.809221 15448.418
|
||||
90 106.49785 -11.82288 0 -11.809221 15911.638
|
||||
100 83.288219 -11.819903 0 -11.809221 16369.373
|
||||
Loop time of 1.51781 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 99.96
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02
|
||||
Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01
|
||||
Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01
|
||||
Other | | 0.0001446 | | | 0.01
|
||||
|
||||
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: 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
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:01
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 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 nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
||||
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
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 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)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# 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}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair pod, perpetual
|
||||
attributes: full, newton on
|
||||
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
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.847697 0 -11.809222 13502.169
|
||||
10 296.47494 -11.847245 0 -11.809222 13529.584
|
||||
20 286.0918 -11.845913 0 -11.809222 13613.884
|
||||
30 269.42275 -11.843776 0 -11.809222 13759.746
|
||||
40 247.39423 -11.84095 0 -11.809222 13972.073
|
||||
50 221.23976 -11.837596 0 -11.809222 14253.202
|
||||
60 192.43252 -11.833901 0 -11.809222 14600.367
|
||||
70 162.59874 -11.830075 0 -11.809221 15004.156
|
||||
80 133.41531 -11.826332 0 -11.809221 15448.418
|
||||
90 106.49785 -11.82288 0 -11.809221 15911.638
|
||||
100 83.288219 -11.819903 0 -11.809221 16369.373
|
||||
Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s
|
||||
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98
|
||||
Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05
|
||||
Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01
|
||||
Other | | 0.0007341 | | | 0.17
|
||||
|
||||
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: 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
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:00
|
||||
Reference in New Issue
Block a user