In [ ]:
%load_ext cython
%load_ext line_profiler
from Cython.Compiler.Options import get_directive_defaults
get_directive_defaults()['linetrace'] = True
get_directive_defaults()['binding'] = True
In [1]:
import numpy as np
from pycalphad import CompiledModel, Model, Database, calculate, equilibrium
from pycalphad.core.eqsolver import _solve_eq_at_conditions
import pycalphad.variables as v
#dbf = Database('2016-08-10-AlGdMgand18RLPSO-for 3d plot.tdb')
dbf = Database('alfe_sei.TDB')
In [2]:
import pstats, cProfile
#models = {name: CompiledModel(dbf, ['AL', 'FE', 'VA'], name) for name in dbf.phases.keys()}
#cProfile.runctx("equilibrium(dbf, ['AL', 'FE', 'VA'], dbf.phases.keys(), {v.T: 1000, v.X('AL'): (0,1,0.01), v.P: 101325}, model=models)", globals(), locals(), "Profile.prof")
#s = pstats.Stats("Profile.prof")
#s.strip_dirs().sort_stats("tottime").print_stats()
eq = equilibrium(dbf, ['AL', 'FE', 'VA'], dbf.phases.keys(), {v.T: 1000, v.X('AL'): 0.1, v.P: 101325}, verbose=True)
Calculation Backend: Compiled (autowrap)
Components: AL FE VA
Phases: AL13FE4 AL2FE AL5FE2 AL5FE4 B2_BCC BCC_A2 FCC_A1 HCP_A3 LIQUID [done]
('Composition Sets', [CompositionSet(B2_BCC, [ 0.11111111 0.88888889]), CompositionSet(B2_BCC, [ 0.05555556 0.94444444])])
('NEW_L_MULTIPLIERS', array([ -1317.94916933, -1317.94916933, 926.86058643,
839.90874505, -585.01538944, -27488.56710902,
-126136.93871556, -43581.92654995]))
('old_driving_force', -52310.477710388084)
(1.0, -52093.079553656855, 0.008332613323217497)
(0.5, -52138.059520487157, 0.00061219243322951922)
(0.25, -52208.399001067679, 0.00015304810830729654)
(0.125, -52255.426669399792, 3.8262027076824134e-05)
(0.0625, -52281.937570527996, 9.5655067691990947e-06)
(0.03125, -52295.952030165521, 2.3913766922928348e-06)
(0.015625, -52303.15068807346, 5.9784417308361704e-07)
(0.0078125, -52306.798116369158, 1.4946104327784315e-07)
(0.00390625, -52308.633887846801, 3.7365260815991341e-08)
(0.001953125, -52309.554792122726, 9.3413152074672823e-09)
('alpha', 0.001953125)
('Phases', [CompositionSet(B2_BCC, [ 0.11120894 0.88879106]), CompositionSet(B2_BCC, [ 0.05565864 0.94434136])])
('step', array([ 5.00899178e-02, -5.00899178e-02, 5.00899178e-02,
-5.00899178e-02, 7.42121503e-17, 1.05554115e-01,
-1.05554115e-01, 1.99194365e-10, -1.99193343e-10,
1.24803672e-16, -9.11292225e-01, 9.11292225e-01]))
('Site fractions', array([ 1.11208943e-01, 8.88791057e-01, 1.11208943e-01,
8.88791057e-01, 1.00000000e+00, 1.11317271e-01,
8.88682729e-01, 1.38905149e-12, 1.00000000e+00,
1.00000000e+00]))
('Phase fractions', array([ 0.79822013, 0.20177987]))
('Chemical potentials', array([-126136.93871556, -43581.92654995]))
('Chem pot progress', array([ 10618.71418285, -654.24608267]))
('Energy progress', 0.92214709296968067)
('Driving force', -472.12702561312472)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.11120894 0.88879106]), CompositionSet(B2_BCC, [ 0.05565864 0.94434136])])
('NEW_L_MULTIPLIERS', array([ -7.26028573e+02, -7.26028573e+02, -2.01224678e+04,
7.69428768e+01, -3.65198328e+02, -6.30878081e+03,
-1.28203582e+05, -4.40034466e+04]))
('old_driving_force', -52309.554776755118)
(1.0, -52346.712806257339, 0.0020813328560732591)
(0.5, -52342.011506009068, 0.00052033788467686914)
(0.25, -52329.007552302959, 0.00013009030949162614)
(0.125, -52320.060818765523, 3.2528999527325908e-05)
('alpha', 0.125)
('Phases', [CompositionSet(B2_BCC, [ 0.11009074 0.88990926]), CompositionSet(B2_BCC, [ 0.06138935 0.93861065])])
('step', array([ -8.94562605e-03, 8.94562605e-03, -8.94562605e-03,
8.94562605e-03, -7.96753940e-17, 9.16913510e-02,
-9.16913510e-02, 4.68276131e-11, -4.68285868e-11,
2.49111011e-16, -3.79865562e-02, 3.79865562e-02]))
('Site fractions', array([ 1.10090740e-01, 8.89909260e-01, 1.10090740e-01,
8.89909260e-01, 1.00000000e+00, 1.22778690e-01,
8.77221310e-01, 7.24250313e-12, 1.00000000e+00,
1.00000000e+00]))
('Phase fractions', array([ 0.79347181, 0.20652819]))
('Chemical potentials', array([-128203.58194155, -44003.44662594]))
('Chem pot progress', array([-2066.643226 , -421.52007599]))
('Energy progress', -13.244201632223849)
('Driving force', 103.39933873210975)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.11009074 0.88990926]), CompositionSet(B2_BCC, [ 0.06138935 0.93861065])])
('NEW_L_MULTIPLIERS', array([ -6.39755776e+02, -6.39760095e+02, -1.71406449e+04,
1.08155935e+02, -5.52038110e+02, -9.17692813e+03,
-1.28106899e+05, -4.40249732e+04]))
('old_driving_force', -52320.064664004902)
(1.0, -52291.122003656776, 0.0095602135013234113)
(0.5, -52329.33583412438, 0.002406317875094488)
(0.25, -52328.312472462203, 0.00062191009347833948)
(0.125, -52324.794722051192, 0.00017784121054453816)
(0.0625, -52322.543584968953, 6.7840521046358404e-05)
('alpha', 0.0625)
('Phases', [CompositionSet(B2_BCC, [ 0.10971661 0.89028339]), CompositionSet(B2_BCC, [ 0.0650173 0.9349827])])
('step', array([ -5.98606931e-03, 5.98606931e-03, -5.98606931e-03,
5.98606931e-03, 1.76797323e-16, 1.16094517e-01,
-1.16094517e-01, 2.85189861e-10, -2.85189934e-10,
-3.53197597e-16, -1.49300588e-01, 1.49300588e-01]))
('Site fractions', array([ 1.09716610e-01, 8.90283390e-01, 1.09716610e-01,
8.90283390e-01, 1.00000000e+00, 1.30034598e-01,
8.69965402e-01, 2.50668694e-11, 1.00000000e+00,
1.00000000e+00]))
('Phase fractions', array([ 0.78414053, 0.21585947]))
('Chemical potentials', array([-128106.89894028, -44024.97320491]))
('Chem pot progress', array([ 96.68300127, -21.52657898]))
('Energy progress', -5.447981694029295)
('Driving force', 110.62219347970677)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10971661 0.89028339]), CompositionSet(B2_BCC, [ 0.0650173 0.9349827])])
('NEW_L_MULTIPLIERS', array([ -5.81459655e+02, -5.81461050e+02, -1.55077250e+04,
1.08364050e+02, -6.73308521e+02, -1.07679596e+04,
-1.28074377e+05, -4.40265878e+04]))
('old_driving_force', -52322.545900815778)
(1.0, -52255.710365193852, 0.013157379294169783)
(0.5, -52319.169275632667, 0.0033232650840654548)
(0.25, -52324.928628278991, 0.00087321659667027873)
(0.125, -52324.312382877768, 0.00026494450738689945)
(0.0625, -52323.516495220349, 0.00011499650134882966)
(0.03125, -52323.045901149904, 7.8569507980685849e-05)
('alpha', 0.03125)
('Phases', [CompositionSet(B2_BCC, [ 0.10955589 0.89044411]), CompositionSet(B2_BCC, [ 0.06689598 0.93310402])])
('step', array([ -5.14278046e-03, 5.14278046e-03, -5.14345083e-03,
5.14345083e-03, 4.03710960e-17, 1.20235615e-01,
-1.20235615e-01, 1.05318594e-09, -1.05318592e-09,
-4.49590900e-16, -2.01611908e-01, 2.01611908e-01]))
('Site fractions', array([ 1.09555899e-01, 8.90444101e-01, 1.09555878e-01,
8.90444122e-01, 1.00000000e+00, 1.33791961e-01,
8.66208039e-01, 5.79789301e-11, 1.00000000e+00,
1.00000000e+00]))
('Phase fractions', array([ 0.77784015, 0.22215985]))
('Chemical potentials', array([-128074.37686254, -44026.58775806]))
('Chem pot progress', array([ 32.52207774, -1.61455315]))
('Energy progress', -1.4017479652757174)
('Driving force', 108.3207673580182)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10955589 0.89044411]), CompositionSet(B2_BCC, [ 0.06689598 0.93310402])])
('NEW_L_MULTIPLIERS', array([ -5.39320576e+02, -5.39305210e+02, -1.43186916e+04,
1.09924867e+02, -7.59472461e+02, -1.19292764e+04,
-1.28043564e+05, -4.40291388e+04]))
('old_driving_force', -52323.048522546102)
(1.0, -52227.837869577212, 0.015934696593389086)
(0.5, -52311.071481769315, 0.0040229589023373924)
(0.25, -52321.607331325438, 0.0010548456680724572)
(0.125, -52322.902239349009, 0.00031772795375495377)
(0.0625, -52323.047114787616, 0.00013590382229966558)
(0.03125, -52323.056656372682, 9.1675437998151033e-05)
('alpha', 0.03125)
('Phases', [CompositionSet(B2_BCC, [ 0.10941292 0.89058708]), CompositionSet(B2_BCC, [ 0.06882656 0.93117344])])
('step', array([ -4.57558348e-03, 4.57558348e-03, -4.57438191e-03,
4.57438191e-03, -7.14331381e-16, 1.23557269e-01,
-1.23557269e-01, 2.51974705e-09, -2.51974711e-09,
-6.06628349e-16, -2.40148117e-01, 2.40148117e-01]))
('Site fractions', array([ 1.09412912e-01, 8.90587088e-01, 1.09412928e-01,
8.90587072e-01, 1.00000000e+00, 1.37653125e-01,
8.62346875e-01, 1.36721025e-10, 1.00000000e+00,
1.00000000e+00]))
('Phase fractions', array([ 0.77033553, 0.22966447]))
('Chemical potentials', array([-128043.56381835, -44029.13875383]))
('Chem pot progress', array([ 30.81304419, -2.55099577]))
('Energy progress', -1.1092210019487538)
('Driving force', 107.52460391060595)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.30788595887)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.307885958915)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.30788595887)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.307886016846)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.307886016846)
(CompositionSet(AL13FE4, [ 0.72922501 0.27077499]), 'Driving Force: ', -39514.41005230768)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.30788595887)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.30788601683)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39567.30788601683)
(CompositionSet(AL13FE4, [ 0.72922501 0.27077499]), 'Driving Force: ', -39514.410052307634)
(CompositionSet(AL2FE, [ 0.66666667 0.33333333]), 'Driving Force: ', -31829.535393894257)
(CompositionSet(AL5FE2, [ 0.71428571 0.28571429]), 'Driving Force: ', -36602.56215079661)
(CompositionSet(AL5FE4, [ 0.12753142 0.87246858]), 'Driving Force: ', -5545.779722938925)
(CompositionSet(AL5FE4, [ 0.12753143 0.87246857]), 'Driving Force: ', -5545.77972293894)
(CompositionSet(AL5FE4, [ 0.12753141 0.87246859]), 'Driving Force: ', -5545.779722938954)
(CompositionSet(AL5FE4, [ 0.12753142 0.87246858]), 'Driving Force: ', -5545.779722938947)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7587.750797026216)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7587.750797026216)
(CompositionSet(AL5FE4, [ 0.12753142 0.87246858]), 'Driving Force: ', -5545.779722938918)
(CompositionSet(AL5FE4, [ 0.12753142 0.87246858]), 'Driving Force: ', -5545.7797229389325)
(CompositionSet(AL5FE4, [ 0.12753139 0.87246861]), 'Driving Force: ', -5545.779722939049)
(CompositionSet(AL5FE4, [ 0.12753142 0.87246858]), 'Driving Force: ', -5545.779722938911)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1756.656230721048)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1756.656230721048)
(CompositionSet(B2_BCC, [ 0.10292434 0.89707566]), 'Driving Force: ', -2.3166557039439795)
(CompositionSet(B2_BCC, [ 0.09867017 0.90132983]), 'Driving Force: ', -228.7950136554282)
(CompositionSet(B2_BCC, [ 0.09884968 0.90115032]), 'Driving Force: ', -339.88192094912665)
(CompositionSet(B2_BCC, [ 0.09866954 0.90133046]), 'Driving Force: ', -228.7252744548532)
(CompositionSet(B2_BCC, [ 0.09866994 0.90133006]), 'Driving Force: ', -228.92200816817058)
(CompositionSet(B2_BCC, [ 0.10292434 0.89707566]), 'Driving Force: ', -2.3166557039294275)
(CompositionSet(B2_BCC, [ 0.0986699 0.9013301]), 'Driving Force: ', -228.7253371691695)
(CompositionSet(B2_BCC, [ 0.09867015 0.90132985]), 'Driving Force: ', -228.7953720836158)
(CompositionSet(BCC_A2, [ 0.10292434 0.89707566]), 'Driving Force: ', -2.3166557039294275)
(CompositionSet(BCC_A2, [ 0.10292427 0.89707573]), 'Driving Force: ', -2.316655704569712)
(CompositionSet(BCC_A2, [ 0.10292434 0.89707566]), 'Driving Force: ', -2.3166557039294275)
(CompositionSet(BCC_A2, [ 0.10292429 0.89707571]), 'Driving Force: ', -2.3166557042350178)
(CompositionSet(BCC_A2, [ 0.10292433 0.89707567]), 'Driving Force: ', -2.3166557039585314)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1756.656230721048)
(CompositionSet(BCC_A2, [ 0.10292434 0.89707566]), 'Driving Force: ', -2.3166557039075997)
(CompositionSet(BCC_A2, [ 0.10292433 0.89707567]), 'Driving Force: ', -2.3166557039075997)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1756.656230721048)
(CompositionSet(BCC_A2, [ 0.10292434 0.89707566]), 'Driving Force: ', -2.3166557039221516)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2094.4019719191056)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2094.4019719191056)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2094.4019719191056)
(CompositionSet(FCC_A1, [ 0.071525 0.928475]), 'Driving Force: ', -871.2819783434752)
(CompositionSet(FCC_A1, [ 0.07152502 0.92847498]), 'Driving Force: ', -871.2819783433224)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2094.4019719087228)
(CompositionSet(FCC_A1, [ 0.07152503 0.92847497]), 'Driving Force: ', -871.2819783433224)
(CompositionSet(FCC_A1, [ 0.07152503 0.92847497]), 'Driving Force: ', -871.2819783433151)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2094.4019719087228)
(CompositionSet(FCC_A1, [ 0.07152503 0.92847497]), 'Driving Force: ', -871.2819783433079)
(CompositionSet(HCP_A3, [ 0.10814372 0.89185628]), 'Driving Force: ', -2192.089275671242)
(CompositionSet(HCP_A3, [ 0.10814372 0.89185628]), 'Driving Force: ', -2192.089275671271)
(CompositionSet(HCP_A3, [ 0.10814372 0.89185628]), 'Driving Force: ', -2192.0892756712565)
(CompositionSet(HCP_A3, [ 0.10814372 0.89185628]), 'Driving Force: ', -2192.089275671249)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4160.022226193134)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4160.022226193134)
(CompositionSet(HCP_A3, [ 0.10814371 0.89185629]), 'Driving Force: ', -2192.089275671271)
(CompositionSet(HCP_A3, [ 0.10814372 0.89185628]), 'Driving Force: ', -2192.089275671242)
(CompositionSet(HCP_A3, [ 0.10814372 0.89185628]), 'Driving Force: ', -2192.0892756712565)
(CompositionSet(HCP_A3, [ 0.10814372 0.89185628]), 'Driving Force: ', -2192.089275671249)
(CompositionSet(LIQUID, [ 0.08480137 0.91519863]), 'Driving Force: ', -6836.300694103076)
(CompositionSet(LIQUID, [ 0.08480138 0.91519862]), 'Driving Force: ', -6836.300694103047)
(CompositionSet(LIQUID, [ 0.08480138 0.91519862]), 'Driving Force: ', -6836.300694103069)
(CompositionSet(LIQUID, [ 0.08480138 0.91519862]), 'Driving Force: ', -6836.300694103054)
(CompositionSet(LIQUID, [ 0.08480138 0.91519862]), 'Driving Force: ', -6836.300694103047)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -8056.785637032233)
(CompositionSet(LIQUID, [ 0.08480133 0.91519867]), 'Driving Force: ', -6836.300694103265)
(CompositionSet(LIQUID, [ 0.08480138 0.91519862]), 'Driving Force: ', -6836.300694103062)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -8056.785637032233)
(CompositionSet(LIQUID, [ 0.08480138 0.91519862]), 'Driving Force: ', -6836.300694103062)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10941292 0.89058708]), CompositionSet(B2_BCC, [ 0.06882656 0.93117344])])
('NEW_L_MULTIPLIERS', array([ -4.85982245e+02, -4.85982245e+02, -1.28040695e+04,
1.12621534e+02, -8.68038038e+02, -1.34025529e+04,
-1.27999365e+05, -4.40331773e+04]))
('old_driving_force', -52323.061078589744)
(1.0, -52189.921632966725, 0.0196274237172539)
(0.5, -52300.232462485765, 0.0049526936483126338)
(0.25, -52316.931859487457, 0.0012954705608271277)
(0.125, -52320.587330808339, 0.00038689450383067037)
(0.0625, -52321.878493580625, 0.00016261534701889069)
(0.03125, -52322.471518834071, 0.00010797798653472412)
(0.015625, -52322.765240789813, 9.503486077289125e-05)
('alpha', 0.015625)
('Phases', [CompositionSet(B2_BCC, [ 0.10935216 0.89064784]), CompositionSet(B2_BCC, [ 0.0698242 0.9301758])])
('step', array([ -3.88830420e-03, 3.88830420e-03, -3.88831455e-03,
3.88831455e-03, 1.31766332e-17, 1.27697993e-01,
-1.27697993e-01, 6.18986563e-09, -6.18986555e-09,
-6.28370667e-16, -2.89757949e-01, 2.89757949e-01]))
('Site fractions', array([ 1.09352157e-01, 8.90647843e-01, 1.09352173e-01,
8.90647827e-01, 1.00000000e+00, 1.39648406e-01,
8.60351594e-01, 2.33437676e-10, 1.00000000e+00,
1.00000000e+00]))
('Phase fractions', array([ 0.76580806, 0.23419194]))
('Chemical potentials', array([-127999.36460878, -44033.17729647]))
('Chem pot progress', array([ 44.19920957, -4.03854264]))
('Energy progress', 0.013759877969278023)
('Driving force', 107.03078691552946)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10935216 0.89064784]), CompositionSet(B2_BCC, [ 0.0698242 0.9301758])])
('NEW_L_MULTIPLIERS', array([ -4.55247086e+02, -4.55219921e+02, -1.19776953e+04,
1.13024749e+02, -9.29371760e+02, -1.42098279e+04,
-1.27977861e+05, -4.40351194e+04]))
('old_driving_force', -52322.767468923957)
(1.0, -52168.54028066375, 0.021615803522220284)
(0.5, -52294.033119170526, 0.0054514683109413847)
(0.25, -52314.143199265847, 0.0014222638657183095)
(0.125, -52319.06946631868, 0.00042090243321102339)
(0.0625, -52320.966862237976, 0.00017353191448321592)
(0.03125, -52321.865936600028, 0.00011317420450096538)
(0.015625, -52322.31471669671, 9.8827236855170142e-05)
('alpha', 0.015625)
('Phases', [CompositionSet(B2_BCC, [ 0.10929594 0.89070406]), CompositionSet(B2_BCC, [ 0.07083583 0.92916417])])
('step', array([ -3.59933363e-03, 3.59933363e-03, -3.59701969e-03,
3.59701969e-03, 1.14855174e-16, 1.29488808e-01,
-1.29488808e-01, 1.06878676e-08, -1.06878656e-08,
4.86139654e-16, -3.16286006e-01, 3.16286006e-01]))
('Site fractions', array([ 1.09295917e-01, 8.90704083e-01, 1.09295970e-01,
8.90704030e-01, 1.00000000e+00, 1.41671669e-01,
8.58328331e-01, 4.00435606e-10, 1.00000000e+00,
1.00000000e+00]))
('Phase fractions', array([ 0.76086609, 0.23913391]))
('Chemical potentials', array([-127977.86128823, -44035.11941614]))
('Chem pot progress', array([ 21.50332055, -1.94211967]))
('Energy progress', 0.13440978069411358)
('Driving force', 107.07888665240898)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10929594 0.89070406]), CompositionSet(B2_BCC, [ 0.07083583 0.92916417])])
('NEW_L_MULTIPLIERS', array([ -4.18319429e+02, -4.18315037e+02, -1.09420640e+04,
1.14483156e+02, -1.00427041e+03, -1.52188090e+04,
-1.27945460e+05, -4.40382849e+04]))
('old_driving_force', -52322.318231693644)
(1.0, -52140.452153570346, 0.024250319654446156)
(0.5, -52286.171534505469, 0.0061119935320389923)
(0.25, -52310.609861841629, 0.0015897654060442745)
(0.125, -52317.106359203783, 0.00046538507684890096)
(0.0625, -52319.751372764593, 0.00018737834570170531)
(0.03125, -52321.029164171923, 0.00011942083849081353)
(0.015625, -52321.67034721432, 0.00010320354947612742)
(0.0078125, -52321.99320811504, 9.9535271116502066e-05)
('alpha', 0.0078125)
('Phases', [CompositionSet(B2_BCC, [ 0.10927115 0.89072885]), CompositionSet(B2_BCC, [ 0.07135175 0.92864825])])
('step', array([ -3.17369530e-03, 3.17369530e-03, -3.17372367e-03,
3.17372367e-03, -7.71036701e-16, 1.32074250e-01,
-1.32074250e-01, 1.86910345e-08, -1.86910340e-08,
3.70789336e-16, -3.50383240e-01, 3.50383240e-01]))
('Site fractions', array([ 1.09271123e-01, 8.90728877e-01, 1.09271175e-01,
8.90728825e-01, 1.00000000e+00, 1.42703499e-01,
8.57296501e-01, 5.46459313e-10, 9.99999999e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.75812872, 0.24187128]))
('Chemical potentials', array([-127945.45970272, -44038.28491767]))
('Chem pot progress', array([ 32.40158552, -3.16550153]))
('Energy progress', 0.2656144240972935)
('Driving force', 107.00918805721449)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10927115 0.89072885]), CompositionSet(B2_BCC, [ 0.07135175 0.92864825])])
('NEW_L_MULTIPLIERS', array([ -3.99484776e+02, -3.99496001e+02, -1.04524076e+04,
1.14310746e+02, -1.04106113e+03, -1.56973130e+04,
-1.27932353e+05, -4.40395444e+04]))
('old_driving_force', -52321.994638061245)
(1.0, -52127.195727154118, 0.025440796179782899)
(0.5, -52282.342004945, 0.0064099666805041977)
(0.25, -52308.841367864836, 0.0016647012145740714)
(0.125, -52316.081252778153, 0.00048460580253617547)
(0.0625, -52319.07505901267, 0.00019269242674901932)
(0.03125, -52320.527805289174, 0.00012126932141343083)
(0.015625, -52321.257404363721, 0.00010419116438509235)
(0.0078125, -52321.62480874655, 0.00010031043478087032)
(0.00390625, -52321.809387951136, 9.953465720613508e-05)
('alpha', 0.00390625)
('Phases', [CompositionSet(B2_BCC, [ 0.1092593 0.8907407]), CompositionSet(B2_BCC, [ 0.07161143 0.92838857])])
('step', array([ -3.03429759e-03, 3.03429759e-03, -3.03471572e-03,
3.03471572e-03, 4.46711096e-16, 1.32955822e-01,
-1.32955822e-01, 2.55732198e-08, -2.55732197e-08,
2.77586863e-16, -3.65989163e-01, 3.65989163e-01]))
('Site fractions', array([ 1.09259270e-01, 8.90740730e-01, 1.09259321e-01,
8.90740679e-01, 1.00000000e+00, 1.43222858e-01,
8.56777142e-01, 6.46354703e-10, 9.99999999e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.75669907, 0.24330093]))
('Chemical potentials', array([-127932.35300797, -44039.544449 ]))
('Chem pot progress', array([ 13.10669475, -1.25953133]))
('Energy progress', 0.1853016127643059)
('Driving force', 107.01591694747185)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.1092593 0.8907407]), CompositionSet(B2_BCC, [ 0.07161143 0.92838857])])
('NEW_L_MULTIPLIERS', array([ -3.89280459e+02, -3.89281747e+02, -1.01800850e+04,
1.13954959e+02, -1.06182293e+03, -1.59623444e+04,
-1.27924387e+05, -4.40403322e+04]))
('old_driving_force', -52321.810259204241)
(1.0, -52119.672652615249, 0.02612151423489173)
(0.5, -52280.206607112385, 0.0065801458873261387)
(0.25, -52307.857678694811, 0.0017072456325852858)
(0.125, -52315.508369923904, 0.00049524148497548381)
(0.0625, -52318.694991851102, 0.00019535090611078054)
(0.03125, -52320.24468655188, 0.00012193349041356161)
(0.015625, -52321.02336394888, 0.00010435675099851327)
(0.0078125, -52321.415517705653, 0.00010035137339958755)
(0.00390625, -52321.612531585866, 9.9544432627163282e-05)
('alpha', 0.00390625)
('Phases', [CompositionSet(B2_BCC, [ 0.10924778 0.89075222]), CompositionSet(B2_BCC, [ 0.07187217 0.92812783])])
('step', array([ -2.94721693e-03, 2.94721693e-03, -2.94686277e-03,
2.94686277e-03, -1.60266759e-16, 1.33500263e-01,
-1.33500263e-01, 3.02989110e-08, -3.02989101e-08,
-1.69248665e-16, -3.74785778e-01, 3.74785778e-01]))
('Site fractions', array([ 1.09247757e-01, 8.90752243e-01, 1.09247810e-01,
8.90752190e-01, 1.00000000e+00, 1.43744343e-01,
8.56255657e-01, 7.64709824e-10, 9.99999999e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.75523507, 0.24476493]))
('Chemical potentials', array([-127924.38749933, -44040.33220406]))
('Chem pot progress', array([ 7.96550864, -0.78775506]))
('Energy progress', 0.1969076164168655)
('Driving force', 107.12520200275321)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.65260551605)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.65260551605)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.652605516094)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.652605574025)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.652605574025)
(CompositionSet(AL13FE4, [ 0.72923187 0.27076813]), 'Driving Force: ', -39430.53415904238)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.65260551605)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.65260557401)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39483.65260557401)
(CompositionSet(AL13FE4, [ 0.72923187 0.27076813]), 'Driving Force: ', -39430.53415904238)
(CompositionSet(AL2FE, [ 0.66666667 0.33333333]), 'Driving Force: ', -31753.815664623326)
(CompositionSet(AL5FE2, [ 0.71428571 0.28571429]), 'Driving Force: ', -36520.63433727558)
(CompositionSet(AL5FE4, [ 0.12819745 0.87180255]), 'Driving Force: ', -5540.303522972092)
(CompositionSet(AL5FE4, [ 0.12819745 0.87180255]), 'Driving Force: ', -5540.303522972099)
(CompositionSet(AL5FE4, [ 0.12819745 0.87180255]), 'Driving Force: ', -5540.303522972114)
(CompositionSet(AL5FE4, [ 0.12819745 0.87180255]), 'Driving Force: ', -5540.303522972099)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7598.944247256637)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7598.944247256637)
(CompositionSet(AL5FE4, [ 0.12819745 0.87180255]), 'Driving Force: ', -5540.303522972114)
(CompositionSet(AL5FE4, [ 0.12819745 0.87180255]), 'Driving Force: ', -5540.303522972121)
(CompositionSet(AL5FE4, [ 0.12819742 0.87180258]), 'Driving Force: ', -5540.30352297215)
(CompositionSet(AL5FE4, [ 0.12819745 0.87180255]), 'Driving Force: ', -5540.303522972092)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1767.849680951469)
(CompositionSet(B2_BCC, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.0595022535926546)
(CompositionSet(B2_BCC, [ 0.10342117 0.89657883]), 'Driving Force: ', -0.059502253658138216)
(CompositionSet(B2_BCC, [ 0.09925483 0.90074517]), 'Driving Force: ', -227.11314087044593)
(CompositionSet(B2_BCC, [ 0.09944469 0.90055531]), 'Driving Force: ', -338.14958250161)
(CompositionSet(B2_BCC, [ 0.09925501 0.90074499]), 'Driving Force: ', -227.0361458865882)
(CompositionSet(B2_BCC, [ 0.09944471 0.90055529]), 'Driving Force: ', -338.14958250152995)
(CompositionSet(B2_BCC, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.0595022535926546)
(CompositionSet(B2_BCC, [ 0.09925465 0.90074535]), 'Driving Force: ', -227.0362373766402)
(CompositionSet(B2_BCC, [ 0.09925533 0.90074467]), 'Driving Force: ', -227.11371890397277)
(CompositionSet(BCC_A2, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.059502253599930555)
(CompositionSet(BCC_A2, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.05950225360720651)
(CompositionSet(BCC_A2, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.05950225360720651)
(CompositionSet(BCC_A2, [ 0.10342117 0.89657883]), 'Driving Force: ', -0.05950225366541417)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1767.849680951469)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1767.849680951469)
(CompositionSet(BCC_A2, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.05950225360720651)
(CompositionSet(BCC_A2, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.05950225358537864)
(CompositionSet(BCC_A2, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.05950225361448247)
(CompositionSet(BCC_A2, [ 0.10342119 0.89657881]), 'Driving Force: ', -0.05950225362175843)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2105.595422149534)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2105.595422149534)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2105.595422149534)
(CompositionSet(FCC_A1, [ 0.07189187 0.92810813]), 'Driving Force: ', -873.1268209939008)
(CompositionSet(FCC_A1, [ 0.07189189 0.92810811]), 'Driving Force: ', -873.1268209938207)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2105.595422139144)
(CompositionSet(FCC_A1, [ 0.07189189 0.92810811]), 'Driving Force: ', -873.1268209938207)
(CompositionSet(FCC_A1, [ 0.07189189 0.92810811]), 'Driving Force: ', -873.1268209938353)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2105.595422139144)
(CompositionSet(FCC_A1, [ 0.07189189 0.92810811]), 'Driving Force: ', -873.1268209938353)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.151356121445)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.1513561214524)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.1513561214524)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.151356121445)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4171.215676423555)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4171.215676423555)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.151356121416)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.1513561214524)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.151356121445)
(CompositionSet(HCP_A3, [ 0.10864545 0.89135455]), 'Driving Force: ', -2189.151356121438)
(CompositionSet(LIQUID, [ 0.08534061 0.91465939]), 'Driving Force: ', -6836.403473317929)
(CompositionSet(LIQUID, [ 0.08534061 0.91465939]), 'Driving Force: ', -6836.403473317965)
(CompositionSet(LIQUID, [ 0.08534061 0.91465939]), 'Driving Force: ', -6836.403473317958)
(CompositionSet(LIQUID, [ 0.08534061 0.91465939]), 'Driving Force: ', -6836.403473317965)
(CompositionSet(LIQUID, [ 0.08534061 0.91465939]), 'Driving Force: ', -6836.403473317929)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -8067.9790872626545)
(CompositionSet(LIQUID, [ 0.08534058 0.91465942]), 'Driving Force: ', -6836.403473318052)
(CompositionSet(LIQUID, [ 0.08534061 0.91465939]), 'Driving Force: ', -6836.403473317965)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -8067.9790872626545)
(CompositionSet(LIQUID, [ 0.08534061 0.91465939]), 'Driving Force: ', -6836.403473317929)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10924778 0.89075222]), CompositionSet(B2_BCC, [ 0.07187217 0.92812783])])
('NEW_L_MULTIPLIERS', array([ -3.78147000e+02, -3.78136572e+02, -9.87227225e+03,
1.14552250e+02, -1.08397141e+03, -1.62611403e+04,
-1.27913907e+05, -4.40413986e+04]))
('old_driving_force', -52321.613681059331)
(1.0, -52111.002269341341, 0.026917282387877828)
(0.5, -52277.803409466913, 0.0067790928132832606)
(0.25, -52306.760090872311, 0.0017569884737127506)
(0.125, -52314.872204887695, 0.00050768391585942485)
(0.0625, -52318.276255233352, 0.0001984685399155639)
(0.03125, -52319.935790442694, 0.00012272007768954207)
(0.015625, -52320.770235459095, 0.00010456065301278628)
(0.0078125, -52321.190556288253, 0.00010040964228363869)
(0.00390625, -52321.401733494095, 9.9566312321330841e-05)
('alpha', 0.00390625)
('Phases', [CompositionSet(B2_BCC, [ 0.10923673 0.89076327]), CompositionSet(B2_BCC, [ 0.07213429 0.92786571])])
('step', array([ -2.82999152e-03, 2.82999152e-03, -2.82965248e-03,
2.82965248e-03, 9.07149654e-17, 1.34202068e-01,
-1.34202068e-01, 3.59673816e-08, -3.59673814e-08,
3.52247801e-16, -3.84912714e-01, 3.84912714e-01]))
('Site fractions', array([ 1.09236703e-01, 8.90763297e-01, 1.09236756e-01,
8.90763244e-01, 1.00000000e+00, 1.44268570e-01,
8.55731430e-01, 9.05207408e-10, 9.99999999e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.7537315, 0.2462685]))
('Chemical potentials', array([-127913.90657088, -44041.39861616]))
('Chem pot progress', array([ 10.48092845, -1.0664121 ]))
('Energy progress', 0.21011246041598497)
('Driving force', 107.24767813937069)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10923673 0.89076327]), CompositionSet(B2_BCC, [ 0.07213429 0.92786571])])
('NEW_L_MULTIPLIERS', array([ -3.66898015e+02, -3.66923879e+02, -9.57093748e+03,
1.14811919e+02, -1.10612628e+03, -1.65565486e+04,
-1.27905647e+05, -4.40422149e+04]))
('old_driving_force', -52321.402637135267)
(1.0, -52102.424649256776, 0.027690145414026257)
(0.5, -52275.415393211508, 0.0069723195096674795)
(0.25, -52305.667313562793, 0.0018053088226178682)
(0.125, -52314.233699380871, 0.00051977904537547914)
(0.0625, -52317.849915433806, 0.00020150804832475)
(0.03125, -52319.616082613975, 0.00012349602269223769)
(0.015625, -52320.504526793382, 0.0001047708780990142)
(0.0078125, -52320.952086899502, 0.00010047852285821612)
(0.00390625, -52321.176952324204, 9.9599899501812139e-05)
('alpha', 0.00390625)
('Phases', [CompositionSet(B2_BCC, [ 0.10922607 0.89077393]), CompositionSet(B2_BCC, [ 0.07239764 0.92760236])])
('step', array([ -2.72856138e-03, 2.72856138e-03, -2.73034466e-03,
2.73034466e-03, 7.44430166e-16, 1.34838909e-01,
-1.34838909e-01, 4.26770103e-08, -4.26770100e-08,
1.49361297e-16, -3.94733689e-01, 3.94733689e-01]))
('Site fractions', array([ 1.09226044e-01, 8.90773956e-01, 1.09226091e-01,
8.90773909e-01, 1.00000000e+00, 1.44795285e-01,
8.55204715e-01, 1.07191448e-09, 9.99999999e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.75218957, 0.24781043]))
('Chemical potentials', array([-127905.64708103, -44042.2148985 ]))
('Chem pot progress', array([ 8.25948985, -0.81628234]))
('Energy progress', 0.22286807483033044)
('Driving force', 107.38116443167382)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10922607 0.89077393]), CompositionSet(B2_BCC, [ 0.07239764 0.92760236])])
('NEW_L_MULTIPLIERS', array([ -3.55006321e+02, -3.55009895e+02, -9.24561391e+03,
1.15161772e+02, -1.12989100e+03, -1.68725648e+04,
-1.27895723e+05, -4.40432174e+04]))
('old_driving_force', -52321.17804062432)
(1.0, -52093.0354131657, 0.028540190573183244)
(0.5, -52272.836706777605, 0.0071848475930470501)
(0.25, -52304.492481358342, 0.0018584618354504645)
(0.125, -52313.547794893719, 0.00053309038977045198)
(0.0625, -52317.392607744638, 0.00020486002520947455)
(0.03125, -52319.273916008606, 0.00012435868249904836)
(0.015625, -52320.220753277055, 0.00010501147103625375)
(0.0078125, -52320.697792801737, 0.00010056373027789167)
(0.00390625, -52320.937478358646, 9.9646326142122099e-05)
('alpha', 0.00390625)
('Phases', [CompositionSet(B2_BCC, [ 0.10921586 0.89078414]), CompositionSet(B2_BCC, [ 0.07266241 0.92733759])])
('step', array([ -2.61243991e-03, 2.61243991e-03, -2.61246134e-03,
2.61246134e-03, -8.50427079e-16, 1.35563116e-01,
-1.35563116e-01, 5.07008464e-08, -5.07008458e-08,
4.75479702e-19, -4.05434794e-01, 4.05434794e-01]))
('Site fractions', array([ 1.09215839e-01, 8.90784161e-01, 1.09215886e-01,
8.90784114e-01, 1.00000000e+00, 1.45324828e-01,
8.54675172e-01, 1.26996466e-09, 9.99999999e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.75060584, 0.24939416]))
('Chemical potentials', array([-127895.72283491, -44043.2173714 ]))
('Chem pot progress', array([ 9.92424611, -1.00247289]))
('Energy progress', 0.23666927556041628)
('Driving force', 107.53043938835617)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10921586 0.89078414]), CompositionSet(B2_BCC, [ 0.07266241 0.92733759])])
('NEW_L_MULTIPLIERS', array([ -3.42863090e+02, -3.42857339e+02, -8.91922758e+03,
1.15341465e+02, -1.15394145e+03, -1.71910305e+04,
-1.27886722e+05, -4.40441188e+04]))
('old_driving_force', -52320.938465098196)
(1.0, -52083.520948930047, 0.029391851021015492)
(0.5, -52270.222664361958, 0.0073977859183252948)
(0.25, -52303.300452979456, 0.0019117254334205525)
(0.125, -52312.84771476069, 0.0005464382075776042)
(0.0625, -52316.921191377507, 0.00020823034880901314)
(0.03125, -52318.917321615962, 0.00012523535796293839)
(0.015625, -52319.922305241322, 0.0001052650971744562)
(0.0078125, -52320.428679140983, 0.00010066177543877064)
(0.00390625, -52320.683106903038, 9.9705566735552864e-05)
('alpha', 0.00390625)
('Phases', [CompositionSet(B2_BCC, [ 0.10920608 0.89079392]), CompositionSet(B2_BCC, [ 0.07292854 0.92707146])])
('step', array([ -2.50458412e-03, 2.50458412e-03, -2.50428242e-03,
2.50428242e-03, -2.63397379e-16, 1.36256964e-01,
-1.36256964e-01, 6.02297110e-08, -6.02297123e-08,
-3.02646885e-16, -4.16120987e-01, 4.16120987e-01]))
('Site fractions', array([ 1.09206056e-01, 8.90793944e-01, 1.09206103e-01,
8.90793897e-01, 1.00000000e+00, 1.45857082e-01,
8.54142918e-01, 1.50523697e-09, 9.99999998e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.74898037, 0.25101963]))
('Chemical potentials', array([-127886.72182162, -44044.11877584]))
('Chem pot progress', array([ 9.00101329, -0.90140444]))
('Energy progress', 0.2503913096006727)
('Driving force', 107.69597351203993)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10920608 0.89079392]), CompositionSet(B2_BCC, [ 0.07292854 0.92707146])])
('NEW_L_MULTIPLIERS', array([ -3.30039916e+02, -3.30039916e+02, -8.57052263e+03,
1.15584520e+02, -1.17952620e+03, -1.75305990e+04,
-1.27875743e+05, -4.40452429e+04]))
('old_driving_force', -52320.684313600941)
(1.0, -52073.273186267885, 0.030312362397670156)
(0.5, -52267.43247014995, 0.0076279433827851073)
(0.25, -52302.03031662896, 0.0019693018249060668)
(0.125, -52312.10141929848, 0.00056087303335716765)
(0.0625, -52316.418872168142, 0.00021188163443042196)
(0.03125, -52318.53779244591, 0.00012619168417893345)
(0.015625, -52319.605044331503, 0.00010554814635632681)
(0.0078125, -52320.142855594873, 0.0001007767367705581)
(0.00390625, -52320.413088517234, 9.9778621809210044e-05)
('alpha', 0.00390625)
('Phases', [CompositionSet(B2_BCC, [ 0.10919678 0.89080322]), CompositionSet(B2_BCC, [ 0.07319614 0.92680386])])
('step', array([ -2.38117627e-03, 2.38117627e-03, -2.38119667e-03,
2.38119667e-03, -2.32411991e-16, 1.37012752e-01,
-1.37012752e-01, 7.16279874e-08, -7.16279875e-08,
2.49977290e-16, -4.27611644e-01, 4.27611644e-01]))
('Site fractions', array([ 1.09196754e-01, 8.90803246e-01, 1.09196802e-01,
8.90803198e-01, 1.00000000e+00, 1.46392288e-01,
8.53607712e-01, 1.78503380e-09, 9.99999998e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.74731001, 0.25268999]))
('Chemical potentials', array([-127875.74335876, -44045.24292615]))
('Chem pot progress', array([ 10.97846286, -1.12415031]))
('Energy progress', 0.2651008403117885)
('Driving force', 107.87988089449937)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.600224632115)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.60022463213)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.60022463216)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.600224690104)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.600224690104)
(CompositionSet(AL13FE4, [ 0.7292347 0.2707653]), 'Driving Force: ', -39396.39089271358)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.600224632115)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.60022469009)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -39449.60022469009)
(CompositionSet(AL13FE4, [ 0.7292347 0.2707653]), 'Driving Force: ', -39396.39089271358)
(CompositionSet(AL2FE, [ 0.66666667 0.33333333]), 'Driving Force: ', -31723.02314494425)
(CompositionSet(AL5FE2, [ 0.71428571 0.28571429]), 'Driving Force: ', -36487.29158604168)
(CompositionSet(AL5FE4, [ 0.12847122 0.87152878]), 'Driving Force: ', -5538.34131778108)
(CompositionSet(AL5FE4, [ 0.12847122 0.87152878]), 'Driving Force: ', -5538.34131778108)
(CompositionSet(AL5FE4, [ 0.12847123 0.87152877]), 'Driving Force: ', -5538.341317781094)
(CompositionSet(AL5FE4, [ 0.12847123 0.87152877]), 'Driving Force: ', -5538.341317781065)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7603.854969344786)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7603.854969344786)
(CompositionSet(AL5FE4, [ 0.12847122 0.87152878]), 'Driving Force: ', -5538.341317781087)
(CompositionSet(AL5FE4, [ 0.12847122 0.87152878]), 'Driving Force: ', -5538.34131778108)
(CompositionSet(AL5FE4, [ 0.12847119 0.87152881]), 'Driving Force: ', -5538.341317781153)
(CompositionSet(AL5FE4, [ 0.12847122 0.87152878]), 'Driving Force: ', -5538.341317781073)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1772.7604030396178)
(CompositionSet(B2_BCC, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525271055754)
(CompositionSet(B2_BCC, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525271055754)
(CompositionSet(B2_BCC, [ 0.09949563 0.90050437]), 'Driving Force: ', -226.71363863157603)
(CompositionSet(B2_BCC, [ 0.09968937 0.90031063]), 'Driving Force: ', -337.72800485336484)
(CompositionSet(B2_BCC, [ 0.09949564 0.90050436]), 'Driving Force: ', -226.63287041748845)
(CompositionSet(B2_BCC, [ 0.09949591 0.90050409]), 'Driving Force: ', -226.83775529232662)
(CompositionSet(B2_BCC, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525270837476)
(CompositionSet(B2_BCC, [ 0.09949519 0.90050481]), 'Driving Force: ', -226.6325480345913)
(CompositionSet(B2_BCC, [ 0.09949566 0.90050434]), 'Driving Force: ', -226.7132296494965)
(CompositionSet(BCC_A2, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525271055754)
(CompositionSet(BCC_A2, [ 0.1036254 0.8963746]), 'Driving Force: ', 0.5739525267854333)
(CompositionSet(BCC_A2, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525271128514)
(CompositionSet(BCC_A2, [ 0.10362542 0.89637458]), 'Driving Force: ', 0.5739525269673322)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1772.7604030396178)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1772.7604030396178)
(CompositionSet(BCC_A2, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525270982995)
(CompositionSet(BCC_A2, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525271055754)
(CompositionSet(BCC_A2, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525271055754)
(CompositionSet(BCC_A2, [ 0.10362545 0.89637455]), 'Driving Force: ', 0.5739525271201273)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2110.50614423769)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2110.50614423769)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2110.50614423769)
(CompositionSet(FCC_A1, [ 0.07204279 0.92795721]), 'Driving Force: ', -874.1833422214768)
(CompositionSet(FCC_A1, [ 0.0720428 0.9279572]), 'Driving Force: ', -874.1833422214331)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2110.5061442272927)
(CompositionSet(FCC_A1, [ 0.0720428 0.9279572]), 'Driving Force: ', -874.1833422214404)
(CompositionSet(FCC_A1, [ 0.0720428 0.9279572]), 'Driving Force: ', -874.183342221455)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2110.5061442272927)
(CompositionSet(FCC_A1, [ 0.0720428 0.9279572]), 'Driving Force: ', -874.1833422214404)
(CompositionSet(HCP_A3, [ 0.10885176 0.89114824]), 'Driving Force: ', -2188.2380620572803)
(CompositionSet(HCP_A3, [ 0.10885176 0.89114824]), 'Driving Force: ', -2188.238062057302)
(CompositionSet(HCP_A3, [ 0.10885176 0.89114824]), 'Driving Force: ', -2188.2380620573094)
(CompositionSet(HCP_A3, [ 0.10885176 0.89114824]), 'Driving Force: ', -2188.238062057302)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4176.126398511704)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4176.126398511704)
(CompositionSet(HCP_A3, [ 0.10885175 0.89114825]), 'Driving Force: ', -2188.2380620573094)
(CompositionSet(HCP_A3, [ 0.10885176 0.89114824]), 'Driving Force: ', -2188.238062057273)
(CompositionSet(HCP_A3, [ 0.10885176 0.89114824]), 'Driving Force: ', -2188.238062057273)
(CompositionSet(HCP_A3, [ 0.10885176 0.89114824]), 'Driving Force: ', -2188.238062057295)
(CompositionSet(LIQUID, [ 0.08556252 0.91443748]), 'Driving Force: ', -6836.73784974483)
(CompositionSet(LIQUID, [ 0.08556251 0.91443749]), 'Driving Force: ', -6836.737849744859)
(CompositionSet(LIQUID, [ 0.08556252 0.91443748]), 'Driving Force: ', -6836.737849744852)
(CompositionSet(LIQUID, [ 0.08556251 0.91443749]), 'Driving Force: ', -6836.73784974483)
(CompositionSet(LIQUID, [ 0.08556251 0.91443749]), 'Driving Force: ', -6836.737849744859)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -8072.889809350803)
(CompositionSet(LIQUID, [ 0.08556249 0.91443751]), 'Driving Force: ', -6836.7378497449245)
(CompositionSet(LIQUID, [ 0.08556251 0.91443749]), 'Driving Force: ', -6836.737849744844)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -8072.889809350803)
(CompositionSet(LIQUID, [ 0.08556251 0.91443749]), 'Driving Force: ', -6836.737849744852)
Removing CompositionSet(B2_BCC, [ 0.07319614 0.92680386]) to obey Gibbs phase rule
Adding CompositionSet(BCC_A2, [ 0.10362545 0.89637455]) Driving force: 0.5739525271201273
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10919678 0.89080322]), CompositionSet(BCC_A2, [ 0.10362545 0.89637455])])
('NEW_L_MULTIPLIERS', array([ -264.89826622, -264.8945206 , -9642.67599985,
-1297.1737685 , -16825.70455522, -128999.77089141,
-43915.94010308]))
('old_driving_force', -52416.076431590118)
(1.0, 5876.1602062075326, 0.56873751651891269)
(0.5, -23272.24389876474, 0.40079633804275228)
(0.25, -47965.637436633166, 0.25299707788350401)
(0.125, -51828.893596589245, 0.22432627929229476)
('alpha', 0.125)
('Phases', [CompositionSet(B2_BCC, [ 0.10824675 0.89175325]), CompositionSet(BCC_A2, [ 0.34788253 0.65211749])])
('step', array([ -7.60119960e-03, 7.60119960e-03, -7.59926744e-03,
7.59926744e-03, 2.67037722e-16, 1.95405662e+00,
-1.95405649e+00, -1.02804264e-08, -3.78586494e-01,
6.31276481e-01]))
('Site fractions', array([ 0.1082466 , 0.8917534 , 0.10824689, 0.89175311, 1. ,
0.34788253, 0.65211749, 1. ]))
('Phase fractions', array([ 0.6999867 , 0.07890956]))
('Chemical potentials', array([-128999.77089141, -43915.94010308]))
('Chem pot progress', array([-1124.02753265, 129.30282307]))
('Energy progress', 9935.676250522549)
('Driving force', 595.42958619897399)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10824675 0.89175325]), CompositionSet(BCC_A2, [ 0.34788253 0.65211749])])
('NEW_L_MULTIPLIERS', array([ -8.84341717e+02, -8.84341716e+02, -2.54657390e+04,
1.80261112e+01, -2.09457042e+03, -1.28487946e+05,
-4.39980146e+04]))
('old_driving_force', -51848.954437831679)
(1.0, -52355.875558352353, 0.0022974278501212975)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.09752271 0.90247729]), CompositionSet(BCC_A2, [ 0.22224622 0.77775378])])
('step', array([ -1.07238439e-02, 1.07238439e-02, -1.07242408e-02,
1.07242408e-02, 1.27170704e-16, -1.25636308e-01,
1.25636292e-01, 1.28505340e-09, 2.61730853e-01,
-4.06271147e-02]))
('Site fractions', array([ 0.09752276, 0.90247724, 0.09752265, 0.90247735, 1. ,
0.22224622, 0.77775378, 1. ]))
('Phase fractions', array([ 0.96171755, 0.03828245]))
('Chemical potentials', array([-128487.94575801, -43998.01457606]))
('Chem pot progress', array([ 511.8251334 , -82.07447298]))
('Energy progress', -10156.883771212197)
('Driving force', 91.132135906940675)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.09752271 0.90247729]), CompositionSet(BCC_A2, [ 0.22224622 0.77775378])])
('NEW_L_MULTIPLIERS', array([ -9.01547626e+02, -9.01545100e+02, -2.59756190e+04,
-1.29560595e+01, -6.12337466e+02, -1.28704691e+05,
-4.39536829e+04]))
('old_driving_force', -52355.275752664253)
(1.0, -52418.837388535183, 0.0012917873214325915)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.10019264 0.89980736]), CompositionSet(BCC_A2, [ 0.15932106 0.84067894])])
('step', array([ 2.66962124e-03, -2.66962124e-03, 2.67025267e-03,
-2.67025267e-03, 2.11869349e-16, -6.29251558e-02,
6.29251558e-02, -3.30891085e-17, 1.96933526e-02,
-1.96933531e-02]))
('Site fractions', array([ 0.10019238, 0.89980762, 0.10019291, 0.89980709, 1. ,
0.15932106, 0.84067894, 1. ]))
('Phase fractions', array([ 0.98141091, 0.01858909]))
('Chemical potentials', array([-128704.69113838, -43953.68289587]))
('Chem pot progress', array([-216.74538037, 44.3316802 ]))
('Energy progress', 21.66743454404059)
('Driving force', 9.9463315854009124)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10019264 0.89980736]), CompositionSet(BCC_A2, [ 0.15932106 0.84067894])])
('NEW_L_MULTIPLIERS', array([ -9.08025758e+02, -9.08025618e+02, -2.62222764e+04,
-1.32004895e+01, -2.53501901e+02, -1.28728431e+05,
-4.39492174e+04]))
('old_driving_force', -52418.800953762977)
(1.0, -52426.138630596652, 0.00028485002851522112)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.10001996 0.89998004]), CompositionSet(BCC_A2, [ 0.12919167 0.87080833])])
('step', array([ -1.72410343e-04, 1.72410343e-04, -1.72956761e-04,
1.72956761e-04, 3.57627362e-17, -3.01293942e-02,
3.01293942e-02, 2.38743929e-16, 9.50872184e-03,
-9.50872184e-03]))
('Site fractions', array([ 0.10001997, 0.89998003, 0.10001995, 0.89998005, 1. ,
0.12919167, 0.87080833, 1. ]))
('Phase fractions', array([ 0.99091963, 0.00908037]))
('Chemical potentials', array([-128728.43059314, -43949.21741968]))
('Chem pot progress', array([-23.73945476, 4.46547619]))
('Energy progress', 78.0296745749074)
('Driving force', 1.0001064259486157)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10001996 0.89998004]), CompositionSet(BCC_A2, [ 0.12919167 0.87080833])])
('NEW_L_MULTIPLIERS', array([ -9.11693966e+02, -9.11693889e+02, -2.63433721e+04,
-7.67263976e+00, -1.19771339e+02, -1.28732581e+05,
-4.39487572e+04]))
('old_driving_force', -52426.137317272318)
(1.0, -52427.017430527267, 6.7835714527841873e-05)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.10000321 0.89999679]), CompositionSet(BCC_A2, [ 0.11446116 0.88553884])])
('step', array([ -1.67639436e-05, 1.67639436e-05, -1.67392176e-05,
1.67392176e-05, -3.95517924e-16, -1.47305099e-02,
1.47305099e-02, 4.19363407e-16, 4.61035945e-03,
-4.61035945e-03]))
('Site fractions', array([ 0.10000321, 0.89999679, 0.10000321, 0.89999679, 1. ,
0.11446116, 0.88553884, 1. ]))
('Phase fractions', array([ 0.99552999, 0.00447001]))
('Chemical potentials', array([-128732.58095315, -43948.75719797]))
('Chem pot progress', array([-4.15036001, 0.4602217 ]))
('Energy progress', 17.519190094884834)
('Driving force', 0.12214296470483532)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.691754320316)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.691754320316)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.691754320316)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.69175437822)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.69175437822)
(CompositionSet(AL13FE4, [ 0.72918506 0.27081494]), 'Driving Force: ', -39995.077838190075)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.69175432036)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.691754378204)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40046.691754378204)
(CompositionSet(AL13FE4, [ 0.72918506 0.27081494]), 'Driving Force: ', -39995.077838190045)
(CompositionSet(AL2FE, [ 0.66666667 0.33333333]), 'Driving Force: ', -32262.086298476366)
(CompositionSet(AL5FE2, [ 0.71428571 0.28571429]), 'Driving Force: ', -37071.751088267236)
(CompositionSet(AL5FE4, [ 0.12361388 0.87638612]), 'Driving Force: ', -5562.012131740361)
(CompositionSet(AL5FE4, [ 0.12361387 0.87638613]), 'Driving Force: ', -5562.0121317403755)
(CompositionSet(AL5FE4, [ 0.12361385 0.87638615]), 'Driving Force: ', -5562.0121317404555)
(CompositionSet(AL5FE4, [ 0.12361387 0.87638613]), 'Driving Force: ', -5562.0121317403755)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7507.369241169756)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7507.369241169756)
(CompositionSet(AL5FE4, [ 0.12361385 0.87638615]), 'Driving Force: ', -5562.0121317404555)
(CompositionSet(AL5FE4, [ 0.12361388 0.87638612]), 'Driving Force: ', -5562.012131740368)
(CompositionSet(AL5FE4, [ 0.12361386 0.87638614]), 'Driving Force: ', -5562.012131740383)
(CompositionSet(AL5FE4, [ 0.12361388 0.87638612]), 'Driving Force: ', -5562.012131740368)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.2746748645877)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.2746748645877)
(CompositionSet(B2_BCC, [ 0.10000321 0.89999679]), 'Driving Force: ', 4.015679587610066e-05)
(CompositionSet(B2_BCC, [ 0.09523972 0.90476028]), 'Driving Force: ', -222.88486400200054)
(CompositionSet(B2_BCC, [ 0.09523913 0.90476087]), 'Driving Force: ', -223.02464278716798)
(CompositionSet(B2_BCC, [ 0.0952387 0.9047613]), 'Driving Force: ', -222.86042421004822)
(CompositionSet(B2_BCC, [ 0.09523949 0.90476051]), 'Driving Force: ', -223.0248025308465)
(CompositionSet(B2_BCC, [ 0.1000032 0.8999968]), 'Driving Force: ', 4.015677404822782e-05)
(CompositionSet(B2_BCC, [ 0.09523906 0.90476094]), 'Driving Force: ', -222.8603787835018)
(CompositionSet(B2_BCC, [ 0.09523969 0.90476031]), 'Driving Force: ', -222.88450332220964)
(CompositionSet(BCC_A2, [ 0.10000321 0.89999679]), 'Driving Force: ', 4.015679587610066e-05)
(CompositionSet(BCC_A2, [ 0.10000321 0.89999679]), 'Driving Force: ', 4.0156803152058274e-05)
(CompositionSet(BCC_A2, [ 0.10000321 0.89999679]), 'Driving Force: ', 4.015678132418543e-05)
(CompositionSet(BCC_A2, [ 0.10000317 0.89999683]), 'Driving Force: ', 4.015659214928746e-05)
(CompositionSet(BCC_A2, [ 0.1000032 0.8999968]), 'Driving Force: ', 4.015677404822782e-05)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.2746748645877)
(CompositionSet(BCC_A2, [ 0.10000321 0.89999679]), 'Driving Force: ', 4.01567667722702e-05)
(CompositionSet(BCC_A2, [ 0.10000318 0.89999682]), 'Driving Force: ', 4.015674494439736e-05)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.2746748645877)
(CompositionSet(BCC_A2, [ 0.10000321 0.89999679]), 'Driving Force: ', 4.0156788600143045e-05)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2014.0204160625653)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2014.0204160625653)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2014.0204160625653)
(CompositionSet(FCC_A1, [ 0.06937449 0.93062551]), 'Driving Force: ', -845.1027696366291)
(CompositionSet(FCC_A1, [ 0.06937449 0.93062551]), 'Driving Force: ', -845.1027696366291)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2014.0204160522626)
(CompositionSet(FCC_A1, [ 0.06937449 0.93062551]), 'Driving Force: ', -845.1027696366291)
(CompositionSet(FCC_A1, [ 0.06937449 0.93062551]), 'Driving Force: ', -845.1027696366582)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2014.0204160522626)
(CompositionSet(FCC_A1, [ 0.06937449 0.93062551]), 'Driving Force: ', -845.1027696366291)
(CompositionSet(HCP_A3, [ 0.10519655 0.89480345]), 'Driving Force: ', -2193.7780461311922)
(CompositionSet(HCP_A3, [ 0.10519655 0.89480345]), 'Driving Force: ', -2193.778046131214)
(CompositionSet(HCP_A3, [ 0.10519655 0.89480345]), 'Driving Force: ', -2193.7780461311922)
(CompositionSet(HCP_A3, [ 0.10519655 0.89480345]), 'Driving Force: ', -2193.7780461311704)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4079.640670336674)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4079.640670336674)
(CompositionSet(HCP_A3, [ 0.10519654 0.89480346]), 'Driving Force: ', -2193.778046131236)
(CompositionSet(HCP_A3, [ 0.10519656 0.89480344]), 'Driving Force: ', -2193.7780461311922)
(CompositionSet(HCP_A3, [ 0.10519655 0.89480345]), 'Driving Force: ', -2193.7780461312286)
(CompositionSet(HCP_A3, [ 0.10519655 0.89480345]), 'Driving Force: ', -2193.7780461312213)
(CompositionSet(LIQUID, [ 0.08164685 0.91835315]), 'Driving Force: ', -6819.948588294188)
(CompositionSet(LIQUID, [ 0.08164686 0.91835314]), 'Driving Force: ', -6819.948588294137)
(CompositionSet(LIQUID, [ 0.08164686 0.91835314]), 'Driving Force: ', -6819.948588294152)
(CompositionSet(LIQUID, [ 0.08164686 0.91835314]), 'Driving Force: ', -6819.948588294166)
(CompositionSet(LIQUID, [ 0.08164686 0.91835314]), 'Driving Force: ', -6819.948588294159)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7976.404081175773)
(CompositionSet(LIQUID, [ 0.08164682 0.91835318]), 'Driving Force: ', -6819.948588294392)
(CompositionSet(LIQUID, [ 0.08164686 0.91835314]), 'Driving Force: ', -6819.948588294159)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7976.404081175773)
(CompositionSet(LIQUID, [ 0.08164686 0.91835314]), 'Driving Force: ', -6819.948588294137)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10000321 0.89999679]), CompositionSet(BCC_A2, [ 0.11446116 0.88553884])])
('NEW_L_MULTIPLIERS', array([ -9.13672600e+02, -9.13672608e+02, -2.64029057e+04,
-3.98511832e+00, -5.87748012e+01, -1.28733236e+05,
-4.39486845e+04]))
('old_driving_force', -52427.017381184611)
(1.0, -52427.124550599561, 1.6384128219068539e-05)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.10000045 0.89999955]), CompositionSet(BCC_A2, [ 0.10719408 0.89280592])])
('step', array([ -2.75423525e-06, 2.75423525e-06, -2.75636153e-06,
2.75636153e-06, 6.96288171e-16, -7.26707885e-03,
7.26707885e-03, 4.17891631e-16, 2.25542380e-03,
-2.25542380e-03]))
('Site fractions', array([ 0.10000045, 0.89999955, 0.10000045, 0.89999955, 1. ,
0.10719408, 0.89280592, 1. ]))
('Phase fractions', array([ 0.99778541, 0.00221459]))
('Chemical potentials', array([-128733.23563716, -43948.68449733]))
('Chem pot progress', array([-0.65468401, 0.07270064]))
('Energy progress', 4.25513023530948)
('Driving force', 0.015060717472806573)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10000045 0.89999955]), CompositionSet(BCC_A2, [ 0.10719408 0.89280592])])
('NEW_L_MULTIPLIERS', array([ -9.14679440e+02, -9.14679439e+02, -2.64323331e+04,
-2.00833710e+00, -2.91735819e+01, -1.28733329e+05,
-4.39486741e+04]))
('old_driving_force', -52427.12454890088)
(1.0, -52427.137743845771, 4.013187669502094e-06)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.10000006 0.89999994]), CompositionSet(BCC_A2, [ 0.10358754 0.89641246])])
('step', array([ -3.92563192e-07, 3.92563184e-07, -3.92232531e-07,
3.92232527e-07, -3.11369967e-16, -3.60654427e-03,
3.60654427e-03, 2.41270376e-16, 1.11287262e-03,
-1.11287262e-03]))
('Site fractions', array([ 0.10000006, 0.89999994, 0.10000006, 0.89999994, 1. ,
0.10358754, 0.89641246, 1. ]))
('Phase fractions', array([ 0.99889829, 0.00110171]))
('Chemical potentials', array([-128733.32894854, -43948.67413046]))
('Chem pot progress', array([-0.09331139, 0.01036687]))
('Energy progress', 1.0356709793340997)
('Driving force', 0.0018684253227547742)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10000006 0.89999994]), CompositionSet(BCC_A2, [ 0.10358754 0.89641246])])
('NEW_L_MULTIPLIERS', array([ -9.15183480e+02, -9.15183480e+02, -2.64469435e+04,
-1.00507792e+00, -1.45423141e+01, -1.28733342e+05,
-4.39486727e+04]))
('old_driving_force', -52427.137743789332)
(1.0, -52427.139379633685, 9.9191251501373756e-07)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.10000001 0.89999999]), CompositionSet(BCC_A2, [ 0.10179134 0.89820866])])
('step', array([ -5.31582525e-08, 5.31582535e-08, -5.32046478e-08,
5.32046598e-08, 6.65301323e-16, -1.79619350e-03,
1.79619350e-03, -2.01007408e-17, 5.52246671e-04,
-5.52246671e-04]))
('Site fractions', array([ 0.10000001, 0.89999999, 0.10000001, 0.89999999, 1. ,
0.10179134, 0.89820866, 1. ]))
('Phase fractions', array([ 9.99450532e-01, 5.49468053e-04]))
('Chemical potentials', array([-128733.34160659, -43948.67272404]))
('Chem pot progress', array([-0.01265805, 0.00140643]))
('Energy progress', 0.2545219693129184)
('Driving force', 0.00023265689378604293)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.10000001 0.89999999]), CompositionSet(BCC_A2, [ 0.10179134 0.89820866])])
('NEW_L_MULTIPLIERS', array([ -9.15435197e+02, -9.15435197e+02, -2.64542232e+04,
-5.02284417e-01, -7.26003672e+00, -1.28733343e+05,
-4.39486725e+04]))
('old_driving_force', -52427.139379631953)
(1.0, -52427.139583269083, 2.4658185224235574e-07)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.1 0.9]), CompositionSet(BCC_A2, [ 0.10089506 0.89910494])])
('step', array([ -6.61034324e-09, 6.61034128e-09, -6.60619097e-09,
6.60618448e-09, 1.67282150e-17, -8.96284014e-04,
8.96284014e-04, -7.62261594e-17, 2.75117782e-04,
-2.75117782e-04]))
('Site fractions', array([ 0.1 , 0.9 , 0.1 , 0.9 , 1. ,
0.10089506, 0.89910494, 1. ]))
('Phase fractions', array([ 9.99725650e-01, 2.74350271e-04]))
('Chemical potentials', array([-128733.34317625, -43948.67254963]))
('Chem pot progress', array([-0.00156966, 0.00017441]))
('Energy progress', 0.06298897750093602)
('Driving force', 2.9021874070167542e-05)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.1 0.9]), CompositionSet(BCC_A2, [ 0.10089506 0.89910494])])
('NEW_L_MULTIPLIERS', array([ -9.15560867e+02, -9.15560867e+02, -2.64578555e+04,
-2.51025422e-01, -3.62736820e+00, -1.28733343e+05,
-4.39486725e+04]))
('old_driving_force', -52427.139583269025)
(1.0, -52427.139608667007, 6.1453809943601279e-08)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.1 0.9]), CompositionSet(BCC_A2, [ 0.10044738 0.89955262])])
('step', array([ -8.95129687e-10, 8.95133129e-10, -8.93765722e-10,
8.93770188e-10, 1.28763209e-18, -4.47683746e-04,
4.47683746e-04, -1.02267136e-16, 1.37270860e-04,
-1.37270860e-04]))
('Site fractions', array([ 0.1 , 0.9 , 0.1 , 0.9 , 1. ,
0.10044738, 0.89955262, 1. ]))
('Phase fractions', array([ 9.99862921e-01, 1.37079412e-04]))
('Chemical potentials', array([-128733.34338866, -43948.67252603]))
('Chem pot progress', array([ -2.12406012e-04, 2.36006672e-05]))
('Energy progress', 0.01567062217509374)
('Driving force', 3.6239434848539531e-06)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.223383738135)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.22338373815)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.22338373815)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.22338379604)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.22338379604)
(CompositionSet(AL13FE4, [ 0.72918502 0.27081498]), 'Driving Force: ', -39995.61086432342)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.22338373818)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.22338379602)
(CompositionSet(AL13FE4, [ 0.72753623 0.27246377]), 'Driving Force: ', -40047.22338379602)
(CompositionSet(AL13FE4, [ 0.72918502 0.27081498]), 'Driving Force: ', -39995.61086432343)
(CompositionSet(AL2FE, [ 0.66666667 0.33333333]), 'Driving Force: ', -32262.56636483186)
(CompositionSet(AL5FE2, [ 0.71428571 0.28571429]), 'Driving Force: ', -37072.27149307284)
(CompositionSet(AL5FE4, [ 0.12360958 0.87639042]), 'Driving Force: ', -5562.032172209918)
(CompositionSet(AL5FE4, [ 0.12360957 0.87639043]), 'Driving Force: ', -5562.032172209889)
(CompositionSet(AL5FE4, [ 0.12360958 0.87639042]), 'Driving Force: ', -5562.032172209896)
(CompositionSet(AL5FE4, [ 0.12360958 0.87639042]), 'Driving Force: ', -5562.032172209911)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7507.284569223484)
(CompositionSet(AL5FE4, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7507.284569223484)
(CompositionSet(AL5FE4, [ 0.12360955 0.87639045]), 'Driving Force: ', -5562.032172209976)
(CompositionSet(AL5FE4, [ 0.12360958 0.87639042]), 'Driving Force: ', -5562.032172209918)
(CompositionSet(AL5FE4, [ 0.12360956 0.87639044]), 'Driving Force: ', -5562.032172209911)
(CompositionSet(AL5FE4, [ 0.12360958 0.87639042]), 'Driving Force: ', -5562.032172209889)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.1900029183162)
(CompositionSet(B2_BCC, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.1900029183162)
(CompositionSet(B2_BCC, [ 0.1 0.9]), 'Driving Force: ', 1.4551915228366852e-11)
(CompositionSet(B2_BCC, [ 0.09523594 0.90476406]), 'Driving Force: ', -222.88048632366554)
(CompositionSet(B2_BCC, [ 0.09523592 0.90476408]), 'Driving Force: ', -223.02109609990293)
(CompositionSet(B2_BCC, [ 0.09523555 0.90476445]), 'Driving Force: ', -222.85652010350168)
(CompositionSet(B2_BCC, [ 0.0952361 0.9047639]), 'Driving Force: ', -223.02104784097173)
(CompositionSet(B2_BCC, [ 0.09999999 0.90000001]), 'Driving Force: ', 0.0)
(CompositionSet(B2_BCC, [ 0.09523494 0.90476506]), 'Driving Force: ', -222.856047112924)
(CompositionSet(B2_BCC, [ 0.0952346 0.9047654]), 'Driving Force: ', -222.87958953971247)
(CompositionSet(BCC_A2, [ 0.1 0.9]), 'Driving Force: ', -1.4551915228366852e-11)
(CompositionSet(BCC_A2, [ 0.1 0.9]), 'Driving Force: ', -2.1827872842550278e-11)
(CompositionSet(BCC_A2, [ 0.1 0.9]), 'Driving Force: ', -7.275957614183426e-12)
(CompositionSet(BCC_A2, [ 0.09999993 0.90000007]), 'Driving Force: ', -6.330083124339581e-10)
(CompositionSet(BCC_A2, [ 0.1 0.9]), 'Driving Force: ', 0.0)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.1900029183162)
(CompositionSet(BCC_A2, [ 0.1 0.9]), 'Driving Force: ', 0.0)
(CompositionSet(BCC_A2, [ 0.1 0.9]), 'Driving Force: ', -2.1827872842550278e-11)
(CompositionSet(BCC_A2, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -1676.1900029183162)
(CompositionSet(BCC_A2, [ 0.1 0.9]), 'Driving Force: ', 7.275957614183426e-12)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2013.9357441162938)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2013.9357441162938)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2013.9357441162938)
(CompositionSet(FCC_A1, [ 0.06937214 0.93062786]), 'Driving Force: ', -845.076864340248)
(CompositionSet(FCC_A1, [ 0.06937213 0.93062787]), 'Driving Force: ', -845.0768643402771)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2013.935744105991)
(CompositionSet(FCC_A1, [ 0.06937214 0.93062786]), 'Driving Force: ', -845.0768643402625)
(CompositionSet(FCC_A1, [ 0.06937213 0.93062787]), 'Driving Force: ', -845.0768643402771)
(CompositionSet(FCC_A1, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -2013.935744105991)
(CompositionSet(FCC_A1, [ 0.06937214 0.93062786]), 'Driving Force: ', -845.0768643402625)
(CompositionSet(HCP_A3, [ 0.10519332 0.89480668]), 'Driving Force: ', -2193.7824856016086)
(CompositionSet(HCP_A3, [ 0.10519332 0.89480668]), 'Driving Force: ', -2193.7824856016014)
(CompositionSet(HCP_A3, [ 0.10519332 0.89480668]), 'Driving Force: ', -2193.7824856015795)
(CompositionSet(HCP_A3, [ 0.10519332 0.89480668]), 'Driving Force: ', -2193.782485601594)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4079.5559983904022)
(CompositionSet(HCP_A3, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -4079.5559983904022)
(CompositionSet(HCP_A3, [ 0.1051933 0.8948067]), 'Driving Force: ', -2193.782485601667)
(CompositionSet(HCP_A3, [ 0.10519332 0.89480668]), 'Driving Force: ', -2193.782485601587)
(CompositionSet(HCP_A3, [ 0.10519332 0.89480668]), 'Driving Force: ', -2193.782485601587)
(CompositionSet(HCP_A3, [ 0.10519332 0.89480668]), 'Driving Force: ', -2193.7824856015795)
(CompositionSet(LIQUID, [ 0.08164341 0.91835659]), 'Driving Force: ', -6819.933078551323)
(CompositionSet(LIQUID, [ 0.08164341 0.91835659]), 'Driving Force: ', -6819.933078551345)
(CompositionSet(LIQUID, [ 0.08164341 0.91835659]), 'Driving Force: ', -6819.933078551359)
(CompositionSet(LIQUID, [ 0.08164341 0.91835659]), 'Driving Force: ', -6819.933078551352)
(CompositionSet(LIQUID, [ 0.08164341 0.91835659]), 'Driving Force: ', -6819.933078551381)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7976.319409229502)
(CompositionSet(LIQUID, [ 0.08164337 0.91835663]), 'Driving Force: ', -6819.933078551578)
(CompositionSet(LIQUID, [ 0.08164341 0.91835659]), 'Driving Force: ', -6819.933078551359)
(CompositionSet(LIQUID, [ 1.00000000e-12 1.00000000e+00]), 'Driving Force: ', -7976.319409229502)
(CompositionSet(LIQUID, [ 0.08164341 0.91835659]), 'Driving Force: ', -6819.9330785513375)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.1 0.9]), CompositionSet(BCC_A2, [ 0.10044738 0.89955262])])
('NEW_L_MULTIPLIERS', array([ -9.15623650e+02, -9.15623650e+02, -2.64596699e+04,
-1.25468623e-01, -1.81293335e+00, -1.28733343e+05,
-4.39486725e+04]))
('old_driving_force', -52427.139608667007)
(1.0, -52427.139611838211, 1.5340343662018086e-08)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.1 0.9]), CompositionSet(BCC_A2, [ 0.10022365 0.89977635])])
('step', array([ -1.10111442e-10, 1.10110322e-10, -1.10105774e-10,
1.10094355e-10, 1.58932383e-16, -2.23726593e-04,
2.23726593e-04, 6.72751338e-16, 6.85674031e-05,
-6.85674031e-05]))
('Site fractions', array([ 0.1 , 0.9 , 0.1 , 0.9 , 1. ,
0.10022365, 0.89977635, 1. ]))
('Phase fractions', array([ 9.99931488e-01, 6.85120085e-05]))
('Chemical potentials', array([-128733.34341486, -43948.67252312]))
('Chem pot progress', array([ -2.62004032e-05, 2.91114702e-06]))
('Energy progress', 0.003906543868652079)
('Driving force', 4.5276101445779204e-07)
('Composition Sets', [CompositionSet(B2_BCC, [ 0.1 0.9]), CompositionSet(BCC_A2, [ 0.10022365 0.89977635])])
('NEW_L_MULTIPLIERS', array([ -9.15655021e+02, -9.15655021e+02, -2.64605765e+04,
-6.27280521e-02, -9.06361610e-01, -1.28733343e+05,
-4.39486725e+04]))
('old_driving_force', -52427.139611838211)
(1.0, -52427.139612234372, 3.8314409422923745e-09)
('alpha', 1.0)
('Phases', [CompositionSet(B2_BCC, [ 0.1 0.9]), CompositionSet(BCC_A2, [ 0.10011182 0.89988818])])
('step', array([ -1.61309354e-11, 1.61403622e-11, -1.61286488e-11,
1.61301355e-11, -1.02692581e-16, -1.11834397e-04,
1.11834397e-04, -1.41461337e-16, 3.42599279e-05,
-3.42599279e-05]))
('Site fractions', array([ 0.1 , 0.9 , 0.1 , 0.9 , 1. ,
0.10011182, 0.89988818, 1. ]))
('Phase fractions', array([ 9.99965748e-01, 3.42520807e-05]))
('Chemical potentials', array([-128733.3434187 , -43948.67252269]))
('Chem pot progress', array([ -3.83899896e-06, 4.26574843e-07]))
('Energy progress', 0.0009753828344400972)
('Driving force', 5.657784640789032e-08)
No progress
In [ ]:
import matplotlib.pyplot as plt
plt.scatter(eq.coords['X_AL'], eq.GM[0,0])
plt.show()
In [ ]:
res = calculate(dbf, ['AL', 'FE', 'VA'], ['B2_BCC'], T=790, P=101325, model=Model, pdens=50)
In [ ]:
import matplotlib.pyplot as plt
plt.scatter(res.X[0,0].sel(component='AL'), res.GM[0,0])
#plt.plot([1,0], [-105391.47499307, -31879.10489844])
#plt.xlim((0.135, 0.145))
#plt.ylim((-45000, -40000))
plt.show()
In [ ]:
%matplotlib inline
import matplotlib.pyplot as plt
from pycalphad import equilibrium, calculate
from pycalphad import Database, Model
import pycalphad.variables as v
import numpy as np
from pycalphad.plot.utils import phase_legend
db = Database('alfe_sei.TDB')
phase_names=set(sorted(list(db.phases.keys()))) - {'BCC_A2'}
eq = equilibrium(db, ['AL', 'FE', 'VA'], phase_names, {v.X('AL'): 0.23, v.T: 1170, v.P: 101325}, verbose=True)
print(eq)
In [ ]:
%matplotlib inline
import matplotlib.pyplot as plt
from pycalphad import equilibrium, calculate
from pycalphad import Database, Model
import pycalphad.variables as v
import numpy as np
from pycalphad.plot.utils import phase_legend
db = Database('alfe_sei.TDB')
phase_names=sorted(list(db.phases.keys()))
my_phases = ['LIQUID', 'FCC_A1']
phase_handles, phasemap = phase_legend(my_phases)
Tvector=np.arange(900.0,950.0,1.0)
eq = equilibrium(db, ['AL', 'FE', 'VA'], my_phases, {v.X('FE'): 1.5e-3, v.T: Tvector, v.P: 101325}, verbose=False)
print(eq)
plt.figure()
for name in my_phases:
phase_indices = np.nonzero(eq.Phase.values == name)
plt.scatter(np.take(eq['T'].values, phase_indices[1]), eq.NP.values[phase_indices], color=phasemap[name])
plt.gca().legend(phase_handles, my_phases, loc='lower right')
plt.xlabel('Temperature (K)')
plt.ylabel('Phase Fraction')
plt.figure()
plt.scatter(eq['T'].values, eq.MU.sel(component='FE').isel(P=0))
plt.xlabel('Temperature (K)')
plt.ylabel('MU(FE)')
In [ ]:
eq.GM
In [ ]:
import numpy as np
from pycalphad.plot.utils import phase_legend
fig = plt.figure()
phase_handles, phasemap = phase_legend(['LIQUID', 'FCC_A1'])
for phase, color in phasemap.items():
res = calculate(db, ['AL', 'FE', 'VA'], phase, T=901, P=101325)
order = np.argsort(res.X[0,0].sel(component='FE'))
x = res.X[0,0].sel(component='FE').values[order]
y = res.GM[0,0].values[order]
fig.gca().plot(x, y, c=color)
fig.gca().vlines(1.5e-3, -37000, -35000, colors='r', linestyles='dotted')
fig.gca().set_xlim((0, 2e-2))
fig.gca().set_ylim((-37000, -35000))
fig.gca().set_xlabel('X(FE)')
fig.gca().set_ylabel('Molar Gibbs Energy (J/mol-atom)')
fig.gca().set_title('T = 901 K')
fig.gca().legend(phase_handles, ['LIQUID', 'FCC_A1'], loc='lower right')
In [ ]:
from pycalphad import equilibrium, calculate
from pycalphad import Database, Model
import pycalphad.variables as v
from sympy import Symbol
dbf = Database('alfe_sei.TDB')
#calculate(dbf, ['AL', 'VA'], 'FCC_A1', T=1200, P=101325)
eq = equilibrium(dbf, ['AL', 'VA'], 'FCC_A1', {v.T: 1200, v.P: 101325}, verbose=True, output='SM', parameters={'GHSERAL': 1000})
In [ ]:
eq
In [ ]:
Content source: richardotis/pycalphad-sandbox
Similar notebooks: