In [1]:
import numpy as np
from pycalphad import Model, Database, calculate, equilibrium
from pycalphad.core.compiled_model import CompiledModel
import pycalphad.variables as v
from pycalphad.tests.datasets import ISSUE43_TDB
dbf = Database(ISSUE43_TDB)
models = {key: CompiledModel(dbf, ['AL', 'NI', 'CR', 'VA'], key, _debug=True) for key in dbf.phases.keys()}
In [2]:
eq = equilibrium(dbf, ['AL', 'NI', 'CR', 'VA'], ['FCC_A1', 'GAMMA_PRIME'],
{v.X('AL'): .1246, v.X('CR'): 0.6, v.T: 1273, v.P: 101325},
verbose=True, model=models)
Calculation Backend: Compiled (autowrap)
Components: AL CR NI VA
Phases: FCC_A1 GAMMA_PRIME [done]
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.817748e-02, -7.978210e+01, -5.906678e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.817743e-02, -7.977725e+01, -5.905774e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 5.07798709e-08 4.84515785e-03 9.04381543e-03
9.20275656e-04 -7.73102256e-03 -1.23256771e-02 4.57752251e-03]
[ 0.00000000e+00 4.84515785e-03 1.02541126e+01 -9.02733018e-02
-2.92731301e+00 -6.17949839e-01 -6.85066577e+00 1.54538729e+01]
[ 0.00000000e+00 9.04381543e-03 -9.02733018e-02 -2.52434132e+00
-1.14037469e+00 1.17649253e+01 -1.44144477e+01 -1.30540171e+00]
[ 0.00000000e+00 9.20275656e-04 -2.92731301e+00 -1.14037469e+00
6.42155551e+00 3.26235456e+00 2.98656568e+00 5.24594718e+00]
[ 0.00000000e+00 -7.73102256e-03 -6.17949839e-01 1.17649253e+01
3.26235456e+00 -6.57831232e+00 4.94581620e+00 -5.49780710e+00]
[ 0.00000000e+00 -1.23256771e-02 -6.85066577e+00 -1.44144477e+01
2.98656568e+00 4.94581620e+00 -3.68838641e+00 4.51319444e-01]
[ 0.00000000e+00 4.57752251e-03 1.54538729e+01 -1.30540171e+00
5.24594718e+00 -5.49780710e+00 4.51319444e-01 -6.34167138e-01]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.23081187e-02,
8.48598476e-01, 1.29093406e-01, 1.21114793e-01,
8.38923982e-01, 3.99612242e-02]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.811917e-02, -8.283861e+01, -5.949284e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.811917e-02, -8.283506e+01, -5.949062e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.78763299e-09 3.55007261e-03 2.22212419e-03
2.06956501e-03 -2.60975662e-03 4.93603808e-03 -1.05589980e-02]
[ 0.00000000e+00 3.55007261e-03 -1.11709583e+01 5.34810699e+00
9.26805454e+00 1.32268664e+01 -2.72736827e-01 4.88924316e+00]
[ 0.00000000e+00 2.22212419e-03 5.34810699e+00 6.42300912e+00
6.78705439e-01 -7.50947263e+00 -5.14570223e+00 1.40971294e-01]
[ 0.00000000e+00 2.06956501e-03 9.26805454e+00 6.78705439e-01
-4.28204897e+00 -1.08172811e+01 7.09481246e+00 2.22528684e-01]
[ 0.00000000e+00 -2.60975662e-03 1.32268664e+01 -7.50947263e+00
-1.08172811e+01 -1.41639240e+01 -1.81431314e+00 -2.35847006e-02]
[ 0.00000000e+00 4.93603808e-03 -2.72736827e-01 -5.14570223e+00
7.09481246e+00 -1.81431314e+00 6.75569354e+00 -1.36767233e+00]
[ 0.00000000e+00 -1.05589980e-02 4.88924316e+00 1.40971294e-01
2.22528684e-01 -2.35847006e-02 -1.36767233e+00 3.01565341e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.11465739e-02,
7.83269970e-01, 2.05583456e-01, 1.32133000e-01,
8.43916717e-01, 2.39502834e-02]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 66.66666666666666%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.727853e-02, -6.636010e+01, -6.979447e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.727853e-02, -6.635584e+01, -6.980498e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.94489164e-09 4.25781307e-03 -1.05138102e-02
-4.82423585e-03 1.32924264e-02]
[ 0.00000000e+00 4.25781307e-03 2.05516549e+01 1.13695831e+01
2.31127793e+00 8.03060290e+01]
[ 0.00000000e+00 -1.05138102e-02 1.13695831e+01 1.06777374e+01
-1.25934406e+01 1.16025629e+00]
[ 0.00000000e+00 -4.82423585e-03 2.31127793e+00 -1.25934406e+01
-7.33175218e+00 3.37388486e+01]
[ 0.00000000e+00 1.32924264e-02 8.03060290e+01 1.16025629e+00
3.37388486e+01 8.12738621e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.91466366e-01,
4.29294845e-01, 3.79238789e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ -6.35362345e-03, -2.28338424e-02, 2.91874659e-02,
8.72845787e-03, 1.00673643e-01, -1.09402101e-01,
7.71295626e-03, 9.91688011e-03, -1.76298364e-02,
2.30523140e-02, 2.96952427e-02, -5.27475567e-02,
-6.88123764e-03, -1.05388710e-02, 1.74201086e-02,
-7.68499325e-17, -1.75947215e-03, 1.48762137e-03,
2.71850788e-04, -5.64134982e+02, -3.50428493e+03,
-2.45180519e+03, -1.26906091e+04, -1.86207739e+03,
-3.29828405e+04, -1.36171118e+05, -4.73047058e+04,
-9.25028408e+04]))
('Site fractions', array([ 1.59544952e-02, 8.25764633e-01, 1.58280871e-01,
1.29843251e-01, 9.39597626e-01, 1.00000000e-12,
1.88595301e-02, 7.93186850e-01, 1.87953620e-01,
1.55185314e-01, 8.73611959e-01, 1.00000000e-12,
1.84585128e-01, 4.18755974e-01, 3.96658898e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.0994882 , 0.34958761, 0.55092419]))
('NEW_L_MULTIPLIERS', array([ -564.13498212, -3504.28493008, -2451.80519174,
-12690.60910393, -1862.07738837, -32982.84048581,
-136171.11781353, -47304.70578955, -92502.8407502 ]))
('Chem pot progress', array([-2250.47172531, -360.60194574, 959.38472849]))
('Energy progress', -1.4551915228366852e-11)
('Driving force', -625.76772229111521)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.837387e-02, -8.174191e+01, -5.943207e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.837385e-02, -8.173577e+01, -5.943305e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.52881617e-08 6.14408725e-03 -9.77260852e-04
-3.31275817e-03 -5.81599107e-03 -7.15302100e-03 -4.15556487e-01]
[ 0.00000000e+00 6.14408725e-03 1.03538571e+01 -8.46586543e+00
-6.25615364e+00 -3.55632670e-01 -5.66379549e+00 6.15536228e+00]
[ 0.00000000e+00 -9.77260852e-04 -8.46586543e+00 8.75775526e+00
1.12055797e+00 6.47443974e+00 -5.66353904e+00 -7.52491852e+00]
[ 0.00000000e+00 -3.31275817e-03 -6.25615364e+00 1.12055797e+00
-2.80052169e+00 -1.16605230e+01 -2.91709633e+00 3.56621137e+00]
[ 0.00000000e+00 -5.81599107e-03 -3.55632670e-01 6.47443974e+00
-1.16605230e+01 -4.39520378e+00 2.24534666e+00 -8.80860878e+00]
[ 0.00000000e+00 -7.15302100e-03 -5.66379549e+00 -5.66353904e+00
-2.91709633e+00 2.24534666e+00 -9.75064798e+00 -8.65016444e-01]
[ 0.00000000e+00 -4.15556487e-01 6.15536228e+00 -7.52491852e+00
3.56621137e+00 -8.80860878e+00 -8.65016444e-01 8.26881465e+14]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.59544952e-02,
8.25764633e-01, 1.58280871e-01, 1.21412276e-01,
8.85569139e-01, 9.93066987e-13]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.821248e-02, -8.006631e+01, -5.944935e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.821246e-02, -8.006855e+01, -5.946048e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.63519485e-08 -2.24454869e-03 -1.11368552e-02
1.09288874e-03 4.93702299e-04 3.79573183e-04 -4.07606657e-01]
[ 0.00000000e+00 -2.24454869e-03 1.36428513e+01 -1.18512609e+00
5.54289077e-01 -1.16451285e+01 -6.87844458e+00 -1.28962417e+01]
[ 0.00000000e+00 -1.11368552e-02 -1.18512609e+00 -3.86996748e+00
2.55379864e+00 5.19584052e+00 -2.99634708e+00 -1.08358081e+01]
[ 0.00000000e+00 1.09288874e-03 5.54289077e-01 2.55379864e+00
-1.39454791e+01 -5.40052555e+00 -4.40704807e+00 -1.13307550e+01]
[ 0.00000000e+00 4.93702299e-04 -1.16451285e+01 5.19584052e+00
-5.40052555e+00 -4.79992556e-02 5.56645889e+00 -3.82954721e+00]
[ 0.00000000e+00 3.79573183e-04 -6.87844458e+00 -2.99634708e+00
-4.40704807e+00 5.56645889e+00 -1.12042369e+01 -3.12436781e+00]
[ 0.00000000e+00 -4.07606657e-01 -1.28962417e+01 -1.08358081e+01
-1.13307550e+01 -3.82954721e+00 -3.12436781e+00 8.19651529e+14]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.88595301e-02,
7.93186850e-01, 1.87953620e-01, 1.50841490e-01,
8.52759059e-01, 9.96412368e-13]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.727701e-02, -6.640490e+01, -7.016505e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.727700e-02, -6.640281e+01, -7.016954e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.52880641e-08 2.09415850e-03 -4.49746256e-03
-1.05101901e-02 -4.56086673e-03]
[ 0.00000000e+00 2.09415850e-03 5.64155639e+00 9.79508538e+00
-1.12348601e+01 -1.49178637e+01]
[ 0.00000000e+00 -4.49746256e-03 9.79508538e+00 -1.51365775e+01
-5.09654784e-01 -1.50427789e+00]
[ 0.00000000e+00 -1.05101901e-02 -1.12348601e+01 -5.09654784e-01
-1.08291364e+01 1.99670276e+00]
[ 0.00000000e+00 -4.56086673e-03 -1.49178637e+01 -1.50427789e+00
1.99670276e+00 8.14705479e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.84585128e-01,
4.18755974e-01, 3.96658898e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 6.37022910e-03, -2.35596987e-02, 1.71894696e-02,
9.58356058e-03, -1.65649762e-02, 2.77436830e-11,
6.23203127e-03, 6.80763442e-03, -1.30396657e-02,
-2.53658160e-02, 2.17652670e-02, 3.77575175e-11,
1.42634105e-02, -3.63453859e-02, 2.20819754e-02,
2.93397286e-16, -1.19053189e-02, 6.86017049e-02,
-5.67373580e-02, -5.65056434e+02, -3.16290410e+03,
-2.72101825e+03, -1.51022055e+04, -2.65412079e+03,
-3.07415313e+04, -1.35630187e+05, -4.72788747e+04,
-9.22758230e+04]))
('Site fractions', array([ 2.23247243e-02, 8.02204935e-01, 1.75470341e-01,
1.30995837e-01, 8.69004163e-01, 2.87367500e-11,
2.50915614e-02, 7.99994484e-01, 1.74913954e-01,
1.25475674e-01, 8.74524326e-01, 3.87539299e-11,
1.98848539e-01, 3.82410588e-01, 4.18740873e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.08758288, 0.41818931, 0.49418684]))
('NEW_L_MULTIPLIERS', array([ -565.05643425, -3162.90410006, -2721.01824718,
-15102.20545332, -2654.12079249, -30741.53132553,
-135630.18688 , -47278.87472028, -92275.82301462]))
('Chem pot progress', array([ 540.93093353, 25.83106928, 227.01773558]))
('Energy progress', -309.6095222215954)
('Driving force', 407.03295198945852)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.813266e-02, -7.896996e+01, -5.914297e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.813265e-02, -7.897010e+01, -5.914617e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.17342899e-08 -1.34745832e-04 -3.19680436e-03
-6.66636182e-03 3.36056211e-03 4.64866089e-03 -7.19411835e-04]
[ 0.00000000e+00 -1.34745832e-04 -1.25206752e+00 3.54778599e+00
-2.51807107e+00 -1.08039422e+01 2.99387852e+00 9.56866481e-01]
[ 0.00000000e+00 -3.19680436e-03 3.54778599e+00 4.09981662e-02
-1.14037469e+00 1.05337531e+01 -5.93105500e+00 8.65471208e+00]
[ 0.00000000e+00 -6.66636182e-03 -2.51807107e+00 -1.14037469e+00
6.39907597e+00 -2.49741819e+00 -9.74619778e+00 -6.90943758e+00]
[ 0.00000000e+00 3.36056211e-03 -1.08039422e+01 1.05337531e+01
-2.49741819e+00 1.85482998e+00 3.27930730e+00 1.38554655e-01]
[ 0.00000000e+00 4.64866089e-03 2.99387852e+00 -5.93105500e+00
-9.74619778e+00 3.27930730e+00 3.55015589e+00 4.53315740e-01]
[ 0.00000000e+00 -7.19411835e-04 9.56866481e-01 8.65471208e+00
-6.90943758e+00 1.38554655e-01 4.53315740e-01 -3.71951271e+10]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.23247243e-02,
8.02204935e-01, 1.75470341e-01, 1.30995837e-01,
8.69004163e-01, 2.87367500e-11]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.813087e-02, -7.824615e+01, -5.915379e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.813084e-02, -7.824722e+01, -5.915358e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 3.11302930e-08 -1.07782892e-03 2.17265345e-04
-5.23827650e-03 -2.41522366e-03 1.84421055e-03 -5.05256378e-03]
[ 0.00000000e+00 -1.07782892e-03 -2.61443846e+00 -3.72833259e+00
2.08799525e+00 8.63431377e+00 -4.32426065e+00 -2.30803241e+00]
[ 0.00000000e+00 2.17265345e-04 -3.72833259e+00 -1.72122720e+00
6.78604463e-01 -8.63242066e+00 4.94600714e+00 -1.38914697e+00]
[ 0.00000000e+00 -5.23827650e-03 2.08799525e+00 6.78604463e-01
2.71918349e+00 3.19348828e+00 5.61330848e-02 6.28586712e+00]
[ 0.00000000e+00 -2.41522366e-03 8.63431377e+00 -8.63242066e+00
3.19348828e+00 2.86070967e+00 2.89879659e+00 5.64089439e+00]
[ 0.00000000e+00 1.84421055e-03 -4.32426065e+00 4.94600714e+00
5.61330848e-02 2.89879659e+00 -1.11801834e+00 5.91036443e+00]
[ 0.00000000e+00 -5.05256378e-03 -2.30803241e+00 -1.38914697e+00
6.28586712e+00 5.64089439e+00 5.91036443e+00 -1.51603629e+10]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.50915614e-02,
7.99994484e-01, 1.74913954e-01, 1.25475674e-01,
8.74524326e-01, 3.87539299e-11]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.719486e-02, -6.555313e+01, -7.069755e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.719484e-02, -6.554486e+01, -7.069454e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.34895971e-08 8.27193164e-03 3.01553244e-03
-9.79879911e-04 4.82028634e-03]
[ 0.00000000e+00 8.27193164e-03 1.95664082e+01 -1.20531584e+01
5.63297590e+00 8.27152727e+00]
[ 0.00000000e+00 3.01553244e-03 -1.20531584e+01 4.36121897e+00
-1.85588811e+01 -2.13970216e+00]
[ 0.00000000e+00 -9.79879911e-04 5.63297590e+00 -1.85588811e+01
-5.98014457e+00 -3.24025417e+01]
[ 0.00000000e+00 4.82028634e-03 8.27152727e+00 -2.13970216e+00
-3.24025417e+01 8.37416418e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.98848539e-01,
3.82410588e-01, 4.18740873e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 1.50829330e-03, -2.43118845e-03, 9.22895157e-04,
-6.29490926e-04, 6.29490573e-04, 3.52816383e-10,
-3.68571400e-04, -2.32745785e-03, 2.69602925e-03,
5.49280992e-03, -5.49281065e-03, 7.32204937e-10,
-3.47017343e-03, 9.53085058e-03, -6.06067715e-03,
8.42304874e-17, -2.95582005e-02, 1.50657505e-02,
1.44924500e-02, -3.78617774e+02, -2.09741379e+03,
-2.83235414e+03, -1.56686533e+04, -2.42658594e+03,
-3.12436451e+04, -1.35659315e+05, -4.72579770e+04,
-9.22968762e+04]))
('Site fractions', array([ 2.38330176e-02, 7.99773746e-01, 1.76393236e-01,
1.30366346e-01, 8.69633654e-01, 3.81553133e-10,
2.47229900e-02, 7.97667026e-01, 1.77609984e-01,
1.30968484e-01, 8.69031515e-01, 7.70958867e-10,
1.95378365e-01, 3.91941439e-01, 4.12680196e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.05802827, 0.4332722 , 0.50869953]))
('NEW_L_MULTIPLIERS', array([ -378.61777443, -2097.41378539, -2832.35414036,
-15668.65327217, -2426.58594308, -31243.6451173 ,
-135659.31469079, -47257.97699181, -92296.87615684]))
('Chem pot progress', array([-29.12781079, 20.89772847, -21.05314222]))
('Energy progress', 408.04283783989376)
('Driving force', -173.42297796493222)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812827e-02, -7.854709e+01, -5.916763e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812825e-02, -7.855069e+01, -5.915995e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.78521681e-08 -3.60298536e-03 7.68321046e-03
2.40684337e-03 3.78311147e-03 3.53565490e-03 4.66195023e-03]
[ 0.00000000e+00 -3.60298536e-03 -6.22324083e+00 -9.02733018e-02
4.68250105e+00 -7.24131347e+00 -1.87081883e+01 -1.18207010e+01]
[ 0.00000000e+00 7.68321046e-03 -9.02733018e-02 1.01750219e+00
6.78604463e-01 -1.17169254e+00 7.20341962e+00 -4.94427336e-01]
[ 0.00000000e+00 2.40684337e-03 4.68250105e+00 6.78604463e-01
4.87826671e+00 -3.80079924e+00 1.32637441e+00 -3.91437603e-01]
[ 0.00000000e+00 3.78311147e-03 -7.24131347e+00 -1.17169254e+00
-3.80079924e+00 -2.47063424e+00 -4.56376121e+00 1.07721988e+00]
[ 0.00000000e+00 3.53565490e-03 -1.87081883e+01 7.20341962e+00
1.32637441e+00 -4.56376121e+00 1.34603411e+00 2.27230514e+00]
[ 0.00000000e+00 4.66195023e-03 -1.18207010e+01 -4.94427336e-01
-3.91437603e-01 1.07721988e+00 2.27230514e+00 -1.58788844e+07]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.38330176e-02,
7.99773746e-01, 1.76393236e-01, 1.30366346e-01,
8.69633654e-01, 3.81553133e-10]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.830409e+01, -5.916727e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812407e-02, -7.830625e+01, -5.917345e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 3.04737847e-08 -2.16601717e-03 -6.17838531e-03
5.31964136e-03 -1.36780851e-03 2.73851269e-03 -2.75402003e-03]
[ 0.00000000e+00 -2.16601717e-03 8.26899282e+00 -9.01975694e-02
1.52929088e+00 -4.89674340e+00 3.17662177e+00 2.36491134e+00]
[ 0.00000000e+00 -6.17838531e-03 -9.01975694e-02 -1.87233971e+00
-1.14037469e+00 -7.97810428e+00 -7.94021132e+00 -8.87977811e-01]
[ 0.00000000e+00 5.31964136e-03 1.52929088e+00 -1.14037469e+00
-1.18036335e+01 5.33830322e+00 -1.45859867e-01 7.23716339e+00]
[ 0.00000000e+00 -1.36780851e-03 -4.89674340e+00 -7.97810428e+00
5.33830322e+00 -1.20235219e+00 -4.07165198e+00 -5.20939280e+00]
[ 0.00000000e+00 2.73851269e-03 3.17662177e+00 -7.94021132e+00
-1.45859867e-01 -4.07165198e+00 3.45431795e+00 4.53315740e-01]
[ 0.00000000e+00 -2.75402003e-03 2.36491134e+00 -8.87977811e-01
7.23716339e+00 -5.20939280e+00 4.53315740e-01 -1.92481921e+06]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47229900e-02,
7.97667026e-01, 1.77609984e-01, 1.30968484e-01,
8.69031515e-01, 7.70958867e-10]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721585e-02, -6.577410e+01, -7.057642e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721582e-02, -6.575941e+01, -7.055174e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.78505204e-08 1.46880279e-02 2.46751481e-02
-6.33058261e-03 4.67637667e-02]
[ 0.00000000e+00 1.46880279e-02 -6.31520917e+00 -7.39914798e-02
-1.41257013e+00 -1.11338531e+01]
[ 0.00000000e+00 2.46751481e-02 -7.39914798e-02 -4.80066486e+00
-2.65138137e+00 -1.70527491e+01]
[ 0.00000000e+00 -6.33058261e-03 -1.41257013e+00 -2.65138137e+00
-1.22813408e+01 2.94773691e-02]
[ 0.00000000e+00 4.67637667e-02 -1.11338531e+01 -1.70527491e+01
2.94773691e-02 8.31366462e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.95378365e-01,
3.91941439e-01, 4.12680196e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 4.47787252e-04, -1.00730927e-03, 5.59522015e-04,
2.32292455e-04, -2.32295535e-04, 3.07934797e-09,
9.64303119e-06, 7.54104341e-05, -8.50534653e-05,
-1.25711174e-04, 1.25698654e-04, 1.25197702e-08,
-1.05891793e-04, 3.05137699e-04, -1.99245906e-04,
5.27766617e-17, -2.86718601e-02, 2.81125653e-02,
5.59294751e-04, -1.91941806e+02, -1.06162336e+03,
-3.01701180e+03, -1.66857151e+04, -2.41724343e+03,
-3.12615162e+04, -1.35658958e+05, -4.72574324e+04,
-9.22974749e+04]))
('Site fractions', array([ 2.42808049e-02, 7.98766437e-01, 1.76952758e-01,
1.30598638e-01, 8.69401358e-01, 3.46090110e-09,
2.47326330e-02, 7.97742437e-01, 1.77524930e-01,
1.30842773e-01, 8.69157214e-01, 1.32907290e-08,
1.95272474e-01, 3.92246576e-01, 4.12480950e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.02935641, 0.46138477, 0.50925883]))
('NEW_L_MULTIPLIERS', array([ -191.94180562, -1061.62335964, -3017.01179902,
-16685.71514752, -2417.2434272 , -31261.51617246,
-135658.95753579, -47257.4324256 , -92297.47489138]))
('Chem pot progress', array([ 0.357155 , 0.5445662 , -0.59873454]))
('Energy progress', -173.20535092818318)
('Driving force', -7.3549107139551779)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812626e-02, -7.842503e+01, -5.916726e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812627e-02, -7.842737e+01, -5.916632e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -3.60315823e-09 -2.33141884e-03 9.42582233e-04
-6.17811917e-04 -2.75487338e-03 -1.91693458e-03 5.25739068e-03]
[ 0.00000000e+00 -2.33141884e-03 4.21689294e+00 -1.90926508e+00
-4.17764063e+00 9.82985847e+00 6.73750976e+00 1.69908887e+00]
[ 0.00000000e+00 9.42582233e-04 -1.90926508e+00 -1.01769375e+00
2.49768459e+00 -3.81692047e+00 -7.46702699e+00 -9.34514903e+00]
[ 0.00000000e+00 -6.17811917e-04 -4.17764063e+00 2.49768459e+00
8.54232777e+00 7.63721377e+00 -1.05228763e+00 -6.07189448e+00]
[ 0.00000000e+00 -2.75487338e-03 9.82985847e+00 -3.81692047e+00
7.63721377e+00 5.08250630e+00 -2.37237712e+00 -1.72650674e+00]
[ 0.00000000e+00 -1.91693458e-03 6.73750976e+00 -7.46702699e+00
-1.05228763e+00 -2.37237712e+00 2.15903077e+00 -1.36575414e+00]
[ 0.00000000e+00 5.25739068e-03 1.69908887e+00 -9.34514903e+00
-6.07189448e+00 -1.72650674e+00 -1.36575414e+00 -2.12652340e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.42808049e-02,
7.98766437e-01, 1.76952758e-01, 1.30598638e-01,
8.69401358e-01, 3.46090110e-09]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812427e-02, -7.830701e+01, -5.917763e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812425e-02, -7.830497e+01, -5.917281e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.67250329e-08 2.03607993e-03 4.81252658e-03
-6.94396365e-03 -2.12921077e-03 1.03385372e-02 4.27674514e-03]
[ 0.00000000e+00 2.03607993e-03 -4.07484489e+00 1.72879421e+00
4.83902401e+00 4.92064135e+00 -1.52171072e+01 -6.79940756e+00]
[ 0.00000000e+00 4.81252658e-03 1.72879421e+00 -2.81308685e+00
2.49768459e+00 -8.35846530e+00 1.04708135e+01 -1.84795672e+00]
[ 0.00000000e+00 -6.94396365e-03 4.83902401e+00 2.49768459e+00
2.53111258e+00 4.33856041e+00 9.12865301e+00 2.65479189e+00]
[ 0.00000000e+00 -2.12921077e-03 4.92064135e+00 -8.35846530e+00
4.33856041e+00 -3.61850114e+00 -2.13596617e-01 -9.71146414e-01]
[ 0.00000000e+00 1.03385372e-02 -1.52171072e+01 1.04708135e+01
9.12865301e+00 -2.13596617e-01 -1.15382726e+01 -3.18474355e+00]
[ 0.00000000e+00 4.27674514e-03 -6.79940756e+00 -1.84795672e+00
2.65479189e+00 -9.71146414e-01 -3.18474355e+00 -3.71244751e+02]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47326330e-02,
7.97742437e-01, 1.77524930e-01, 1.30842773e-01,
8.69157214e-01, 1.32907290e-08]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721649e-02, -6.576326e+01, -7.055279e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721649e-02, -6.576618e+01, -7.054709e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 5.88349511e-09 -2.92495567e-03 5.69876105e-03
1.58902188e-02 -1.04755253e-02]
[ 0.00000000e+00 -2.92495567e-03 4.76706003e+00 1.14884249e+01
-1.21473996e+01 9.31891983e+00]
[ 0.00000000e+00 5.69876105e-03 1.14884249e+01 1.27639917e+01
1.66443734e+01 -5.71684454e+00]
[ 0.00000000e+00 1.58902188e-02 -1.21473996e+01 1.66443734e+01
-2.55810239e+00 -3.12118253e+01]
[ 0.00000000e+00 -1.04755253e-02 9.31891983e+00 -5.71684454e+00
-3.12118253e+01 8.31213160e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.95272474e-01,
3.92246576e-01, 4.12480950e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 2.49210419e-04, -5.70261388e-04, 3.21050969e-04,
1.40410423e-04, -1.40436917e-04, 2.64937146e-08,
-6.40031149e-07, -3.55045158e-06, 4.19048273e-06,
6.43468365e-06, -6.60417171e-06, 1.69488057e-07,
8.53805625e-08, -6.77540686e-07, 5.92160124e-07,
-2.16391360e-16, -1.30102732e-02, 1.30120151e-02,
-1.74194946e-06, -1.06886150e+02, -5.91146122e+02,
-3.10209138e+03, -1.71562757e+04, -2.41724079e+03,
-3.12614195e+04, -1.35658999e+05, -4.72574411e+04,
-9.22974464e+04]))
('Site fractions', array([ 2.45300153e-02, 7.98196175e-01, 1.77273809e-01,
1.30739049e-01, 8.69260921e-01, 2.99546157e-08,
2.47319930e-02, 7.97738886e-01, 1.77529121e-01,
1.30849208e-01, 8.69150610e-01, 1.82778786e-07,
1.95272559e-01, 3.92245899e-01, 4.12481542e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.01634613, 0.47439678, 0.50925709]))
('NEW_L_MULTIPLIERS', array([ -1.06886150e+02, -5.91146122e+02, -3.10209138e+03,
-1.71562757e+04, -2.41724079e+03, -3.12614195e+04,
-1.35658999e+05, -4.72574411e+04, -9.22974464e+04]))
('Chem pot progress', array([-0.04153916, -0.00869378, 0.02845524]))
('Energy progress', -7.3533915225270903)
('Driving force', -1.3022951571620069)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812518e-02, -7.835914e+01, -5.916552e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812514e-02, -7.835952e+01, -5.916994e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 3.27255363e-08 -3.77478085e-04 -4.42124811e-03
-6.44686858e-03 -2.37345060e-03 -1.01348524e-02 6.67345594e-03]
[ 0.00000000e+00 -3.77478085e-04 4.35748127e-01 -9.18538365e+00
-3.75940203e+00 7.54864694e-02 -1.50883293e+00 -8.37310653e+00]
[ 0.00000000e+00 -4.42124811e-03 -9.18538365e+00 6.08250198e+00
-1.14037469e+00 1.58805496e+00 -8.19090650e+00 5.80161094e+00]
[ 0.00000000e+00 -6.44686858e-03 -3.75940203e+00 -1.14037469e+00
-3.78395627e+00 -4.18806144e+00 6.86764774e+00 4.54098530e+00]
[ 0.00000000e+00 -2.37345060e-03 7.54864694e-02 1.58805496e+00
-4.18806144e+00 -2.12576313e+00 -1.38343512e+00 2.87875082e-01]
[ 0.00000000e+00 -1.01348524e-02 -1.50883293e+00 -8.19090650e+00
6.86764774e+00 -1.38343512e+00 2.65074793e+00 -1.36575414e+00]
[ 0.00000000e+00 6.67345594e-03 -8.37310653e+00 5.80161094e+00
4.54098530e+00 2.87875082e-01 -1.36575414e+00 -3.80826263e+01]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.45300153e-02,
7.98196175e-01, 1.77273809e-01, 1.30739049e-01,
8.69260921e-01, 2.99546157e-08]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812427e-02, -7.830707e+01, -5.917409e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812424e-02, -7.830508e+01, -5.917285e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.52954538e-08 1.98931852e-03 1.24089033e-03
7.33493558e-03 5.01812715e-03 -3.90352362e-03 -3.50982279e-03]
[ 0.00000000e+00 1.98931852e-03 -2.86431535e+00 -9.02733018e-02
1.02929150e+00 4.79151061e+00 -7.48302408e-01 4.02596349e+00]
[ 0.00000000e+00 1.24089033e-03 -9.02733018e-02 -2.76879887e+00
-1.14037469e+00 -8.33358726e+00 -2.26978545e+00 -1.79593301e+00]
[ 0.00000000e+00 7.33493558e-03 1.02929150e+00 -1.14037469e+00
-5.80835562e+00 4.39889703e+00 1.84844983e+00 6.34767989e+00]
[ 0.00000000e+00 5.01812715e-03 4.79151061e+00 -8.33358726e+00
4.39889703e+00 -4.61334013e+00 -5.68157000e+00 6.27510412e+00]
[ 0.00000000e+00 -3.90352362e-03 -7.48302408e-01 -2.26978545e+00
1.84844983e+00 -5.68157000e+00 3.03709747e+00 4.53315741e-01]
[ 0.00000000e+00 -3.50982279e-03 4.02596349e+00 -1.79593301e+00
6.34767989e+00 6.27510412e+00 4.53315741e-01 -6.05383682e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47319930e-02,
7.97738886e-01, 1.77529121e-01, 1.30849208e-01,
8.69150610e-01, 1.82778786e-07]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721651e-02, -6.576683e+01, -7.055634e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721648e-02, -6.576617e+01, -7.054710e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.12599886e-08 6.60830333e-04 9.23683096e-03
1.94582700e-02 1.08472295e-02]
[ 0.00000000e+00 6.60830333e-04 -2.43758530e+01 -2.85160365e+01
2.37625849e+00 -1.26455998e+01]
[ 0.00000000e+00 9.23683096e-03 -2.85160365e+01 -5.36462394e+00
2.06207577e+00 -2.12095122e+00]
[ 0.00000000e+00 1.94582700e-02 2.37625849e+00 2.06207577e+00
-2.54635982e+00 2.69852902e+01]
[ 0.00000000e+00 1.08472295e-02 -1.26455998e+01 -2.12095122e+00
2.69852902e+01 8.31502842e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.95272559e-01,
3.92245899e-01, 4.12481542e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 4.05948743e-04, -9.23300744e-04, 5.17352000e-04,
2.25005619e-04, -2.25705538e-04, 6.99918775e-07,
2.37290004e-07, -3.05166749e-06, 2.81437749e-06,
2.48303749e-06, -4.20833642e-06, 1.72529893e-06,
3.93407795e-06, -1.06838869e-05, 6.74980897e-06,
3.74647178e-17, 1.66085771e-02, -1.65916924e-02,
-1.68846924e-05, -2.15491169e+02, -1.19178761e+03,
-2.99360649e+03, -1.65562769e+04, -2.41740298e+03,
-3.12607021e+04, -1.35658986e+05, -4.72575045e+04,
-9.22973926e+04]))
('Site fractions', array([ 2.49359641e-02, 7.97272875e-01, 1.77791161e-01,
1.30964055e-01, 8.69035216e-01, 7.29873390e-07,
2.47322303e-02, 7.97735835e-01, 1.77531935e-01,
1.30851691e-01, 8.69146401e-01, 1.90807772e-06,
1.95276493e-01, 3.92235215e-01, 4.12488292e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.03295471, 0.45780509, 0.5092402 ]))
('NEW_L_MULTIPLIERS', array([ -215.49116903, -1191.78760777, -2993.60648519,
-16556.27685314, -2417.40298371, -31260.70205704,
-135658.98550649, -47257.5045112 , -92297.39257768]))
('Chem pot progress', array([ 0.01356847, -0.06339182, 0.05385846]))
('Energy progress', -1.3016758975427365)
('Driving force', -1.2323172376200091)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812335e-02, -7.824778e+01, -5.917557e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812332e-02, -7.825046e+01, -5.917581e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.75406689e-08 -2.68259083e-03 -2.47277228e-04
-4.18594985e-05 -1.77159720e-03 5.86044325e-03 3.79407230e-04]
[ 0.00000000e+00 -2.68259083e-03 -1.04371916e+01 3.54778599e+00
2.03238321e+00 2.13842334e+00 1.81478760e+01 9.03197431e+00]
[ 0.00000000e+00 -2.47277228e-04 3.54778599e+00 -1.15046278e+01
-1.14037469e+00 -3.74029511e+00 -5.50683888e+00 -3.19651689e-01]
[ 0.00000000e+00 -4.18594985e-05 2.03238321e+00 -1.14037469e+00
5.16895043e+00 1.98771568e+00 3.89292668e-01 -2.83378654e+00]
[ 0.00000000e+00 -1.77159720e-03 2.13842334e+00 -3.74029511e+00
1.98771568e+00 6.75552696e+00 -2.72088307e+00 4.94910061e+00]
[ 0.00000000e+00 5.86044325e-03 1.81478760e+01 -5.50683888e+00
3.89292668e-01 -2.72088307e+00 3.44135234e+00 -3.18474351e+00]
[ 0.00000000e+00 3.79407230e-04 9.03197431e+00 -3.19651689e-01
-2.83378654e+00 4.94910061e+00 -3.18474351e+00 5.53054810e-02]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.49359641e-02,
7.97272875e-01, 1.77791161e-01, 1.30964055e-01,
8.69035216e-01, 7.29873390e-07]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812424e-02, -7.831057e+01, -5.916344e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812423e-02, -7.830498e+01, -5.917288e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 3.35872337e-09 5.58709006e-03 -9.43755720e-03
-3.26654761e-03 -5.63104324e-03 6.76344053e-03 -6.45161883e-03]
[ 0.00000000e+00 5.58709006e-03 1.41846159e+00 1.72871848e+00
-9.98652858e+00 4.74724152e+00 1.37716434e+01 -3.31282213e+00]
[ 0.00000000e+00 -9.43755720e-03 1.72871848e+00 -2.73073235e+00
2.49768459e+00 -1.03958058e+00 4.99624186e+00 -3.61220277e+00]
[ 0.00000000e+00 -3.26654761e-03 -9.98652858e+00 2.49768459e+00
8.02474951e+00 -2.86090255e+00 -1.80030915e+00 -8.20729653e+00]
[ 0.00000000e+00 -5.63104324e-03 4.74724152e+00 -1.03958058e+00
-2.86090255e+00 2.27552821e+00 3.40635248e+00 2.62378742e+00]
[ 0.00000000e+00 6.76344053e-03 1.37716434e+01 4.99624186e+00
-1.80030915e+00 3.40635248e+00 3.05183847e+00 4.53315463e-01]
[ 0.00000000e+00 -6.45161883e-03 -3.31282213e+00 -3.61220277e+00
-8.20729653e+00 2.62378742e+00 4.53315463e-01 -7.72231579e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47322303e-02,
7.97735835e-01, 1.77531935e-01, 1.30851691e-01,
8.69146401e-01, 1.90807772e-06]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721648e-02, -6.576314e+01, -7.054931e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721646e-02, -6.576593e+01, -7.054726e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.35619693e-08 -2.78729685e-03 2.04850399e-03
5.46280511e-03 3.21876257e-02]
[ 0.00000000e+00 -2.78729685e-03 1.83548541e+01 -1.38006907e+01
-1.78441958e+00 4.44259945e+01]
[ 0.00000000e+00 2.04850399e-03 -1.38006907e+01 -1.17334398e+01
-7.37902178e+00 -3.92913079e+01]
[ 0.00000000e+00 5.46280511e-03 -1.78441958e+00 -7.37902178e+00
-1.69314233e+01 4.77966214e+01]
[ 0.00000000e+00 3.21876257e-02 4.44259945e+01 -3.92913079e+01
4.77966214e+01 8.31477282e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.95276493e-01,
3.92235215e-01, 4.12488292e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ -3.88241647e-04, 8.65426877e-04, -4.77185230e-04,
-1.97427153e-04, 1.85747175e-04, 1.16799777e-05,
1.74200200e-06, -1.71202723e-05, 1.53782703e-05,
1.28568589e-05, -2.61229130e-05, 1.32660541e-05,
2.31378178e-05, -6.21550253e-05, 3.90172074e-05,
3.83454486e-17, 2.98510001e-02, -2.97537364e-02,
-9.72637363e-05, -4.10691492e+02, -2.27134511e+03,
-2.79907106e+03, -1.54804034e+04, -2.41835588e+03,
-3.12565940e+04, -1.35658841e+05, -4.72578703e+04,
-9.22971131e+04]))
('Site fractions', array([ 2.45477224e-02, 7.98138302e-01, 1.77313976e-01,
1.30766627e-01, 8.69220963e-01, 1.24098511e-05,
2.47339723e-02, 7.97718715e-01, 1.77547313e-01,
1.30864548e-01, 8.69120278e-01, 1.51741318e-05,
1.95299631e-01, 3.92173060e-01, 4.12527309e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.06280571, 0.42805135, 0.50914294]))
('NEW_L_MULTIPLIERS', array([ -410.69149239, -2271.34511166, -2799.07105514,
-15480.40342648, -2418.35587667, -31256.59397587,
-135658.84114838, -47257.8703337 , -92297.113059 ]))
('Chem pot progress', array([ 0.14435811, -0.3658225 , 0.27951868]))
('Energy progress', -1.2276372242049547)
('Driving force', 2.0957380832260242)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812504e-02, -7.834598e+01, -5.916576e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812502e-02, -7.835451e+01, -5.917042e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.63449932e-08 -8.52771244e-03 -4.65737341e-03
-5.54684570e-03 4.84329775e-03 -3.20778347e-03 -7.51555667e-03]
[ 0.00000000e+00 -8.52771244e-03 8.19073748e+00 -3.72833259e+00
-4.69984861e+00 -1.46535375e-01 -3.49832934e+00 -1.70395103e+00]
[ 0.00000000e+00 -4.65737341e-03 -3.72833259e+00 6.80364351e+00
-1.14037469e+00 5.00412527e+00 2.25310034e+00 1.46112075e+01]
[ 0.00000000e+00 -5.54684570e-03 -4.69984861e+00 -1.14037469e+00
7.58064250e+00 -1.18941035e+00 8.06181722e+00 1.61469515e-01]
[ 0.00000000e+00 4.84329775e-03 -1.46535375e-01 5.00412527e+00
-1.18941035e+00 8.57974310e-01 -1.48728128e+00 -7.18673325e+00]
[ 0.00000000e+00 -3.20778347e-03 -3.49832934e+00 2.25310034e+00
8.06181722e+00 -1.48728128e+00 -1.17615524e+01 4.53314828e-01]
[ 0.00000000e+00 -7.51555667e-03 -1.70395103e+00 1.46112075e+01
1.61469515e-01 -7.18673325e+00 4.53314828e-01 -2.60222569e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.45477224e-02,
7.98138302e-01, 1.77313976e-01, 1.30766627e-01,
8.69220963e-01, 1.24098511e-05]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812422e-02, -7.831380e+01, -5.918131e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812420e-02, -7.830436e+01, -5.917310e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.94205076e-08 9.44033019e-03 8.21371262e-03
5.83118882e-04 -5.57100143e-03 1.02070442e-02 6.25187773e-03]
[ 0.00000000e+00 9.44033019e-03 -1.34529635e+01 5.36677776e+00
-3.30924756e+00 4.56966564e+00 -2.75307690e+00 1.08888811e+01]
[ 0.00000000e+00 8.21371262e-03 5.36677776e+00 -2.51716857e+00
-1.14037469e+00 4.55203475e+00 4.94473137e+00 -3.62247338e+00]
[ 0.00000000e+00 5.83118882e-04 -3.30924756e+00 -1.14037469e+00
-3.18237671e+00 8.81107287e-01 1.77907137e+00 -9.78107756e-01]
[ 0.00000000e+00 -5.57100143e-03 4.56966564e+00 4.55203475e+00
8.81107287e-01 2.63363600e-01 -3.90962567e+00 2.55963262e+00]
[ 0.00000000e+00 1.02070442e-02 -2.75307690e+00 4.94473137e+00
1.77907137e+00 -3.90962567e+00 -1.14088919e+01 -5.00381434e+00]
[ 0.00000000e+00 6.25187773e-03 1.08888811e+01 -3.62247338e+00
-9.78107756e-01 2.55963262e+00 -5.00381434e+00 -1.25186836e+01]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47339723e-02,
7.97718715e-01, 1.77547313e-01, 1.30864548e-01,
8.69120278e-01, 1.51741318e-05]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721635e-02, -6.575890e+01, -7.054267e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721632e-02, -6.576451e+01, -7.054818e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.64687699e-08 -5.61236427e-03 -5.51658828e-03
-3.93657814e-03 3.84838131e-03]
[ 0.00000000e+00 -5.61236427e-03 1.29459488e+01 -1.10400313e+01
2.44574184e+00 1.47048126e+02]
[ 0.00000000e+00 -5.51658828e-03 -1.10400313e+01 -6.46061606e+00
-2.84074394e-01 -3.87961281e+00]
[ 0.00000000e+00 -3.93657814e-03 2.44574184e+00 -2.84074394e-01
-1.59601625e+01 1.26951529e+01]
[ 0.00000000e+00 3.84838131e-03 1.47048126e+02 -3.87961281e+00
1.26951529e+01 8.31328188e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.95299631e-01,
3.92173060e-01, 4.12527309e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 2.22014556e-04, -5.46257103e-04, 3.24242548e-04,
1.52200573e-04, -2.31109462e-04, 7.89088887e-05,
1.02896788e-05, -6.68144577e-05, 5.65247789e-05,
3.73759414e-05, -1.17122601e-04, 7.97466594e-05,
1.00292050e-04, -2.66671676e-04, 1.66379627e-04,
-3.16661131e-16, 8.97282895e-03, -8.56015638e-03,
-4.12672571e-04, -4.69362373e+02, -2.59593784e+03,
-2.74305173e+03, -1.51713721e+04, -2.42248317e+03,
-3.12392633e+04, -1.35657958e+05, -4.72594277e+04,
-9.22960508e+04]))
('Site fractions', array([ 2.47697370e-02, 7.97592045e-01, 1.77638219e-01,
1.30918828e-01, 8.68989853e-01, 9.13187397e-05,
2.47442620e-02, 7.97651900e-01, 1.77603838e-01,
1.30901923e-01, 8.69003156e-01, 9.49207912e-05,
1.95399923e-01, 3.91906388e-01, 4.12693689e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.07177854, 0.4194912 , 0.50873027]))
('NEW_L_MULTIPLIERS', array([ -469.36237278, -2595.93784384, -2743.05172739,
-15171.37207278, -2422.48316628, -31239.26328702,
-135657.95783703, -47259.42770782, -92296.05075018]))
('Chem pot progress', array([ 0.88331135, -1.55737412, 1.06230882]))
('Energy progress', 2.1223512216820382)
('Driving force', -2.191260451261769)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812395e-02, -7.828743e+01, -5.917491e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812393e-02, -7.829426e+01, -5.917447e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.70989829e-08 -6.82950792e-03 4.38452176e-04
2.52186962e-03 -5.38280754e-03 2.63913132e-03 -4.32575801e-03]
[ 0.00000000e+00 -6.82950792e-03 -1.62639791e+00 3.54771025e+00
-6.11461657e+00 -1.00817501e+01 4.20798267e+00 5.58362107e+00]
[ 0.00000000e+00 4.38452176e-04 3.54771025e+00 -9.36761516e-01
-1.14037469e+00 -6.19487710e+00 7.77529832e+00 -8.01495962e+00]
[ 0.00000000e+00 2.52186962e-03 -6.11461657e+00 -1.14037469e+00
-4.87792703e+00 -7.15655666e+00 6.92044531e-01 4.72969498e+00]
[ 0.00000000e+00 -5.38280754e-03 -1.00817501e+01 -6.19487710e+00
-7.15655666e+00 -9.90281517e-01 -4.14454901e+00 -1.42027898e+00]
[ 0.00000000e+00 2.63913132e-03 4.20798267e+00 7.77529832e+00
6.92044531e-01 -4.14454901e+00 -1.09519396e+01 -1.36576013e+00]
[ 0.00000000e+00 -4.32575801e-03 5.58362107e+00 -8.01495962e+00
4.72969498e+00 -1.42027898e+00 -1.36576013e+00 3.96157806e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47697370e-02,
7.97592045e-01, 1.77638219e-01, 1.30918828e-01,
8.68989853e-01, 9.13187397e-05]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 75.0%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812406e-02, -7.830508e+01, -5.918538e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812405e-02, -7.830113e+01, -5.917411e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.33296724e-08 3.94439899e-03 1.12655403e-02
-5.47418175e-03 -1.89771805e-03 -4.34367694e-03 -1.03301937e-02]
[ 0.00000000e+00 3.94439899e-03 7.37740427e+00 -3.72833259e+00
1.49730082e+00 -2.84162703e+00 5.97746511e+00 9.52323147e+00]
[ 0.00000000e+00 1.12655403e-02 -3.72833259e+00 1.28686213e+01
2.49768459e+00 1.68530733e+00 2.96930440e+00 5.18884952e+00]
[ 0.00000000e+00 -5.47418175e-03 1.49730082e+00 2.49768459e+00
4.17323406e+00 -9.55617580e+00 -1.66130880e+01 1.31369099e+01]
[ 0.00000000e+00 -1.89771805e-03 -2.84162703e+00 1.68530733e+00
-9.55617580e+00 1.61294697e+00 3.22045613e+00 9.67814060e+00]
[ 0.00000000e+00 -4.34367694e-03 5.97746511e+00 2.96930440e+00
-1.66130880e+01 3.22045613e+00 3.55368542e+00 -1.36576013e+00]
[ 0.00000000e+00 -1.03301937e-02 9.52323147e+00 5.18884952e+00
1.31369099e+01 9.67814060e+00 -1.36576013e+00 1.38798998e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47442620e-02,
7.97651900e-01, 1.77603838e-01, 1.30901923e-01,
8.69003156e-01, 9.49207912e-05]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721574e-02, -6.575939e+01, -7.055884e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721573e-02, -6.575840e+01, -7.055212e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 9.15664800e-09 9.96505817e-04 6.72083454e-03
4.96209310e-03 1.84830345e-02]
[ 0.00000000e+00 9.96505817e-04 4.18757637e+00 1.66228759e+01
2.60653213e-01 2.48787076e+01]
[ 0.00000000e+00 6.72083454e-03 1.66228759e+01 1.59941896e+00
-3.35820896e+00 -2.00623145e+01]
[ 0.00000000e+00 4.96209310e-03 2.60653213e-01 -3.35820896e+00
-4.51542243e+00 8.46930355e+00]
[ 0.00000000e+00 1.84830345e-02 2.48787076e+01 -2.00623145e+01
8.46930355e+00 8.31268967e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.95399923e-01,
3.91906388e-01, 4.12693689e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 1.60284194e-05, -8.32215083e-05, 6.71930889e-05,
-8.30919142e-06, -3.26134874e-04, 3.34444066e-04,
4.25042024e-05, -1.44059411e-04, 1.01555209e-04,
6.63732601e-06, -3.41141070e-04, 3.34503744e-04,
2.73812651e-04, -7.13365853e-04, 4.39553202e-04,
1.31855295e-16, 1.87159639e-03, -7.90726201e-04,
-1.08087019e-03, -4.81454511e+02, -2.66382808e+03,
-2.73702425e+03, -1.51438631e+04, -2.43371235e+03,
-3.11943682e+04, -1.35654149e+05, -4.72635344e+04,
-9.22939550e+04]))
('Site fractions', array([ 2.47857654e-02, 7.97508823e-01, 1.77705412e-01,
1.30910519e-01, 8.68663718e-01, 4.25762806e-04,
2.47867662e-02, 7.97507841e-01, 1.77705393e-01,
1.30908561e-01, 8.68662015e-01, 4.29424535e-04,
1.95673736e-01, 3.91193022e-01, 4.13133242e-01,
1.00000000e+00]))
('Phase fractions', array([ 0.07365014, 0.41870047, 0.5076494 ]))
('NEW_L_MULTIPLIERS', array([ -481.45451146, -2663.82808144, -2737.02425331,
-15143.86309491, -2433.71234644, -31194.3681607 ,
-135654.14911852, -47263.53442425, -92293.95503867]))
('Chem pot progress', array([ 3.80871851, -4.10671643, 2.09571151]))
('Energy progress', -2.0664958630804904)
('Driving force', -1.2696135755249998)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812370e-02, -7.829593e+01, -5.917274e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812370e-02, -7.828993e+01, -5.917727e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 5.47509849e-09 6.00059144e-03 -4.52577530e-03
-1.26977986e-04 -5.73255856e-03 -8.67647004e-03 1.11231417e-02]
[ 0.00000000e+00 6.00059144e-03 2.90856218e+00 -3.72833259e+00
2.68346319e+00 3.02029996e-02 4.70155909e+00 6.59159895e+00]
[ 0.00000000e+00 -4.52577530e-03 -3.72833259e+00 1.01830734e-01
-1.14037469e+00 2.94093200e+00 1.01717693e+01 -2.24622157e+00]
[ 0.00000000e+00 -1.26977986e-04 2.68346319e+00 -1.14037469e+00
-1.49249635e-01 1.00914600e+01 -2.33011706e+00 8.95648013e+00]
[ 0.00000000e+00 -5.73255856e-03 3.02029996e-02 2.94093200e+00
1.00914600e+01 -3.49337153e-01 2.95774925e+00 2.59179962e+00]
[ 0.00000000e+00 -8.67647004e-03 4.70155909e+00 1.01717693e+01
-2.33011706e+00 2.95774925e+00 -9.80870490e+00 2.27229915e+00]
[ 0.00000000e+00 1.11231417e-02 6.59159895e+00 -2.24622157e+00
8.95648013e+00 2.59179962e+00 2.27229915e+00 1.17904856e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47857654e-02,
7.97508823e-01, 1.77705412e-01, 1.30910519e-01,
8.68663718e-01, 4.25762806e-04]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812373e-02, -7.829580e+01, -5.917985e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812370e-02, -7.828968e+01, -5.917730e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 3.61196642e-08 6.12099542e-03 2.54974870e-03
1.05346813e-02 1.35151531e-03 -5.11299307e-03 5.81839131e-03]
[ 0.00000000e+00 6.12099542e-03 1.17677701e+01 5.36677776e+00
-4.60388508e+00 3.74995025e+00 -7.18272185e-01 6.58897669e+00]
[ 0.00000000e+00 2.54974870e-03 5.36677776e+00 1.14091825e-01
6.78604463e-01 -4.31600627e+00 2.88980682e+00 8.62163298e+00]
[ 0.00000000e+00 1.05346813e-02 -4.60388508e+00 6.78604463e-01
-7.42933824e+00 2.79632820e+00 6.75251616e+00 -5.65519289e+00]
[ 0.00000000e+00 1.35151531e-03 3.74995025e+00 -4.31600627e+00
2.79632820e+00 -5.40478504e-02 -6.80262427e-01 -1.03527511e+00]
[ 0.00000000e+00 -5.11299307e-03 -7.18272185e-01 2.88980682e+00
6.75251616e+00 -6.80262427e-01 4.74950696e+00 2.27229915e+00]
[ 0.00000000e+00 5.81839131e-03 6.58897669e+00 8.62163298e+00
-5.65519289e+00 -1.03527511e+00 2.27229915e+00 4.08594247e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.47867662e-02,
7.97507841e-01, 1.77705393e-01, 1.30908561e-01,
8.68662015e-01, 4.29424535e-04]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721415e-02, -6.575112e+01, -7.056050e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721413e-02, -6.574192e+01, -7.056256e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.41289828e-08 9.20405901e-03 -2.05415529e-03
-5.64757849e-03 3.38296990e-02]
[ 0.00000000e+00 9.20405901e-03 2.86322376e+01 -1.09682816e+01
-2.40365538e+01 -3.22378062e+01]
[ 0.00000000e+00 -2.05415529e-03 -1.09682816e+01 -1.43269364e+01
8.65487797e+00 -1.88247510e+01]
[ 0.00000000e+00 -5.64757849e-03 -2.40365538e+01 8.65487797e+00
-7.88773050e+00 2.43367408e+01]
[ 0.00000000e+00 3.38296990e-02 -3.22378062e+01 -1.88247510e+01
2.43367408e+01 8.31872886e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.95673736e-01,
3.91193022e-01, 4.13133242e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 1.10117887e-04, -7.62692318e-05, -3.38486553e-05,
-3.15287726e-04, -5.56300905e-04, 8.71588631e-04,
1.09465688e-04, -7.35523600e-05, -3.59133280e-05,
-3.16785087e-04, -5.54819448e-04, 8.71604535e-04,
3.91446481e-04, -9.69821000e-04, 5.78374520e-04,
1.45832881e-16, 4.80614727e-04, 9.04196060e-04,
-1.38481079e-03, -4.83930692e+02, -2.68126194e+03,
-2.73916854e+03, -1.51768125e+04, -2.44964524e+03,
-3.11387269e+04, -1.35644072e+05, -4.72689231e+04,
-9.22936313e+04]))
('Site fractions', array([ 0.02489588, 0.79743255, 0.17767156, 0.13059523, 0.86810742,
0.00129735, 0.02489623, 0.79743429, 0.17766948, 0.13059178,
0.8681072 , 0.00130103, 0.19606518, 0.3902232 , 0.41371162, 1. ]))
('Phase fractions', array([ 0.07413075, 0.41960467, 0.50626458]))
('NEW_L_MULTIPLIERS', array([ -483.93069236, -2681.26194208, -2739.16854411,
-15176.81251499, -2449.64523778, -31138.72691811,
-135644.07195647, -47268.92307287, -92293.63132982]))
('Chem pot progress', array([ 10.07716205, -5.38864862, 0.32370885]))
('Energy progress', -0.86138472042512149)
('Driving force', -2.2676665598992258)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812341e-02, -7.826546e+01, -5.917927e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812341e-02, -7.826452e+01, -5.918320e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 7.91333717e-09 9.34415621e-04 -3.93431858e-03
-1.24453544e-03 2.27521896e-03 -1.99944594e-03 7.78854150e-04]
[ 0.00000000e+00 9.34415621e-04 5.92681933e+00 5.36677776e+00
-1.60478749e-01 -6.31775350e+00 1.63381484e+01 1.46578227e+00]
[ 0.00000000e+00 -3.93431858e-03 5.36677776e+00 1.05384996e+00
-1.14037469e+00 5.21088904e+00 -3.33090491e+00 8.80292119e+00]
[ 0.00000000e+00 -1.24453544e-03 -1.60478749e-01 -1.14037469e+00
3.84591768e-01 8.92942743e+00 -1.83523213e+00 -5.16897896e-01]
[ 0.00000000e+00 2.27521896e-03 -6.31775350e+00 5.21088904e+00
8.92942743e+00 3.12173691e+00 4.86423988e+00 8.65001808e+00]
[ 0.00000000e+00 -1.99944594e-03 1.63381484e+01 -3.33090491e+00
-1.83523213e+00 4.86423988e+00 -7.85666286e+00 2.27229915e+00]
[ 0.00000000e+00 7.78854150e-04 1.46578227e+00 8.80292119e+00
-5.16897896e-01 8.65001808e+00 2.27229915e+00 8.45667049e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.48958833e-02,
7.97432554e-01, 1.77671563e-01, 1.30595231e-01,
8.68107418e-01, 1.29735144e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812345e-02, -7.826188e+01, -5.918637e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812341e-02, -7.826447e+01, -5.918321e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 4.04073794e-08 -2.59275137e-03 3.15117810e-03
2.26120987e-03 -1.29781809e-03 -2.00712201e-03 1.43863623e-02]
[ 0.00000000e+00 -2.59275137e-03 -5.90814010e+00 5.36677776e+00
-1.28853896e-01 4.70754610e+00 2.06834329e-02 1.05923301e+01]
[ 0.00000000e+00 3.15117810e-03 5.36677776e+00 1.03219724e+00
4.31666375e+00 1.60596200e+00 -1.49695633e+00 -3.96984389e+00]
[ 0.00000000e+00 2.26120987e-03 -1.28853896e-01 4.31666375e+00
8.18867431e+00 1.98511498e+01 -7.27858140e+00 1.26657045e+00]
[ 0.00000000e+00 -1.29781809e-03 4.70754610e+00 1.60596200e+00
1.98511498e+01 3.65081200e+00 3.05064628e+00 1.39652914e+00]
[ 0.00000000e+00 -2.00712201e-03 2.06834329e-02 -1.49695633e+00
-7.27858140e+00 3.05064628e+00 6.69635493e+00 4.53309743e-01]
[ 0.00000000e+00 1.43863623e-02 1.05923301e+01 -3.96984389e+00
1.26657045e+00 1.39652914e+00 4.53309743e-01 1.98110545e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.48962319e-02,
7.97434288e-01, 1.77669480e-01, 1.30591776e-01,
8.68107195e-01, 1.30102907e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721194e-02, -6.571484e+01, -7.057100e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721192e-02, -6.571905e+01, -7.057642e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.05075070e-08 -4.20943344e-03 -5.42659222e-03
2.91165787e-03 1.43179969e-02]
[ 0.00000000e+00 -4.20943344e-03 2.85924914e+01 -2.61128790e+01
7.54508229e+00 -6.40915024e+01]
[ 0.00000000e+00 -5.42659222e-03 -2.61128790e+01 -5.07154618e+00
8.05423907e+00 -5.04566021e+00]
[ 0.00000000e+00 2.91165787e-03 7.54508229e+00 8.05423907e+00
4.77777071e-02 8.40739238e+00]
[ 0.00000000e+00 1.43179969e-02 -6.40915024e+01 -5.04566021e+00
8.40739238e+00 8.32990376e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.96065182e-01,
3.90223201e-01, 4.13711617e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 1.49786141e-04, 2.13487909e-04, -3.63274050e-04,
-7.84529767e-04, -4.17024192e-04, 1.20155396e-03,
1.49879574e-04, 2.12376326e-04, -3.62255901e-04,
-7.83985621e-04, -4.17571245e-04, 1.20155687e-03,
2.04270081e-04, -4.12909122e-04, 2.08639040e-04,
-1.10634056e-16, 5.05248319e-05, 3.74996335e-04,
-4.25521167e-04, -4.83059190e+02, -2.68266851e+03,
-2.73482838e+03, -1.51880033e+04, -2.45785712e+03,
-3.11256741e+04, -1.35630065e+05, -4.72707244e+04,
-9.22985816e+04]))
('Site fractions', array([ 0.02504567, 0.79764604, 0.17730829, 0.1298107 , 0.86769039,
0.00249891, 0.02504611, 0.79764666, 0.17730722, 0.12980779,
0.86768962, 0.00250259, 0.19626945, 0.38981029, 0.41392026, 1. ]))
('Phase fractions', array([ 0.07418128, 0.41997966, 0.50583906]))
('NEW_L_MULTIPLIERS', array([ -483.05919002, -2682.66851391, -2734.82838212,
-15188.00326703, -2457.85711675, -31125.67409756,
-135630.06530767, -47270.72439209, -92298.5815944 ]))
('Chem pot progress', array([ 14.0066488 , -1.80131922, -4.95026457]))
('Energy progress', -1.5265760760958074)
('Driving force', -1.4973191259341547)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812366e-02, -7.822920e+01, -5.919276e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812366e-02, -7.823462e+01, -5.918887e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 5.79720923e-09 -5.42130846e-03 3.88851147e-03
-5.39836198e-03 -3.32321050e-03 -8.09862410e-03 1.20177847e-02]
[ 0.00000000e+00 -5.42130846e-03 -6.32585215e-02 3.54778599e+00
7.66301642e-01 -9.52704804e+00 -6.60866463e+00 -1.33765858e+00]
[ 0.00000000e+00 3.88851147e-03 3.54778599e+00 -1.61052236e+00
-2.95945482e+00 4.63103929e+00 6.74729667e+00 -2.97232893e+00]
[ 0.00000000e+00 -5.39836198e-03 7.66301642e-01 -2.95945482e+00
-2.65247777e+00 1.93314298e-01 1.80088241e-01 -6.98498029e+00]
[ 0.00000000e+00 -3.32321050e-03 -9.52704804e+00 4.63103929e+00
1.93314298e-01 6.86616819e+00 -1.47247710e+00 -2.38974496e+00]
[ 0.00000000e+00 -8.09862410e-03 -6.60866463e+00 6.74729667e+00
1.80088241e-01 -1.47247710e+00 -6.39169686e+00 -1.36576013e+00]
[ 0.00000000e+00 1.20177847e-02 -1.33765858e+00 -2.97232893e+00
-6.98498029e+00 -2.38974496e+00 -1.36576013e+00 1.45698639e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.50456694e-02,
7.97646042e-01, 1.77308289e-01, 1.29810701e-01,
8.67690393e-01, 2.49890539e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812367e-02, -7.823626e+01, -5.919276e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812366e-02, -7.823453e+01, -5.918889e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.17009507e-08 1.72595240e-03 3.87089415e-03
-1.87512342e-03 2.01467833e-04 -8.09366503e-03 -4.21700244e-03]
[ 0.00000000e+00 1.72595240e-03 -1.30026275e+01 -9.01975693e-02
7.76112840e-01 1.23879303e+01 -1.93004542e+01 -3.14823492e+00]
[ 0.00000000e+00 3.87089415e-03 -9.01975693e-02 -1.61829446e+00
6.78604463e-01 -4.43332885e+00 -4.15679308e+00 -8.46875352e+00]
[ 0.00000000e+00 -1.87512342e-03 7.76112840e-01 6.78604463e-01
4.89399855e+00 -1.07155641e+01 -5.26741935e+00 7.52978056e+00]
[ 0.00000000e+00 2.01467833e-04 1.23879303e+01 -4.43332885e+00
-1.07155641e+01 4.03831327e-02 -3.28880397e+00 1.26531263e+00]
[ 0.00000000e+00 -8.09366503e-03 -1.93004542e+01 -4.15679308e+00
-5.26741935e+00 -3.28880397e+00 -6.38899280e+00 4.09128856e+00]
[ 0.00000000e+00 -4.21700244e-03 -3.14823492e+00 -8.46875352e+00
7.52978056e+00 1.26531263e+00 4.09128856e+00 -2.45196889e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.50461114e-02,
7.97646665e-01, 1.77307224e-01, 1.29807790e-01,
8.67689624e-01, 2.50258594e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721091e-02, -6.570951e+01, -7.058074e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721090e-02, -6.570839e+01, -7.058169e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.57325092e-08 1.12241349e-03 -9.47955600e-04
1.25089800e-04 8.33184432e-03]
[ 0.00000000e+00 1.12241349e-03 -1.27834170e+01 -1.06840311e+00
3.99554939e+00 -2.96278507e+01]
[ 0.00000000e+00 -9.47955600e-04 -1.06840311e+00 -1.05068207e-01
8.18220137e+00 -1.27291624e+01]
[ 0.00000000e+00 1.25089800e-04 3.99554939e+00 8.18220137e+00
1.35650864e+01 1.05929901e+01]
[ 0.00000000e+00 8.33184432e-03 -2.96278507e+01 -1.27291624e+01
1.05929901e+01 8.33083963e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.96269452e-01,
3.89810292e-01, 4.13920256e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 8.45658656e-05, 2.33771842e-04, -3.18337708e-04,
-5.67972700e-04, -1.12553810e-04, 6.80526509e-04,
8.44365884e-05, 2.33342499e-04, -3.17779088e-04,
-5.66970850e-04, -1.13548250e-04, 6.80519101e-04,
-1.03695437e-05, 1.12140076e-04, -1.01770532e-04,
-2.08179622e-16, -2.92748766e-04, -1.15206818e-05,
3.04269448e-04, -4.80380274e+02, -2.67167231e+03,
-2.73039114e+03, -1.51852774e+04, -2.45738511e+03,
-3.11416146e+04, -1.35622172e+05, -4.72696271e+04,
-9.23033608e+04]))
('Site fractions', array([ 0.02513024, 0.79787981, 0.17698995, 0.12924273, 0.86757784,
0.00317943, 0.02513055, 0.79788001, 0.17698944, 0.12924082,
0.86757608, 0.00318311, 0.19625908, 0.38992243, 0.41381849, 1. ]))
('Phase fractions', array([ 0.07388853, 0.41996814, 0.50614333]))
('NEW_L_MULTIPLIERS', array([ -480.38027403, -2671.67230786, -2730.39114447,
-15185.27741587, -2457.38511286, -31141.61455929,
-135622.17215643, -47269.62707358, -92303.36081691]))
('Chem pot progress', array([ 7.89315124, 1.09731851, -4.77922251]))
('Energy progress', -0.93248463845520746)
('Driving force', -0.25480688286188524)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812405e-02, -7.821804e+01, -5.920455e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812403e-02, -7.821942e+01, -5.919119e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.32003990e-08 -1.38783550e-03 1.33635437e-02
-1.30686366e-03 -1.06258108e-04 -3.38280796e-03 4.74667253e-04]
[ 0.00000000e+00 -1.38783550e-03 9.62076011e+00 -9.02733018e-02
-9.80686389e+00 -4.43619434e+00 -2.70183346e+00 1.08064123e+01]
[ 0.00000000e+00 1.33635437e-02 -9.02733018e-02 -4.52640682e+00
6.78604463e-01 3.08679947e+00 1.52856248e+00 -6.69431138e+00]
[ 0.00000000e+00 -1.30686366e-03 -9.80686389e+00 6.78604463e-01
-1.80988465e+00 1.18977959e+01 1.45101631e+01 5.75232724e+00]
[ 0.00000000e+00 -1.06258108e-04 -4.43619434e+00 3.08679947e+00
1.18977959e+01 5.67917793e-01 -2.46853488e+00 -4.90154764e-01]
[ 0.00000000e+00 -3.38280796e-03 -2.70183346e+00 1.52856248e+00
1.45101631e+01 -2.46853488e+00 8.55617237e+00 4.53269510e-01]
[ 0.00000000e+00 4.74667253e-04 1.08064123e+01 -6.69431138e+00
5.75232724e+00 -4.90154764e-01 4.53269510e-01 -1.14055458e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51302353e-02,
7.97879814e-01, 1.76989951e-01, 1.29242729e-01,
8.67577840e-01, 3.17943190e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812405e-02, -7.822157e+01, -5.917261e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812403e-02, -7.821936e+01, -5.919121e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.31408792e-08 2.21076575e-03 -1.85984728e-02
-8.43223165e-03 1.05473735e-02 3.72268145e-03 1.67534751e-03]
[ 0.00000000e+00 2.21076575e-03 -1.62928435e+00 -9.02733018e-02
1.09150190e+00 -4.36809112e+00 6.42226023e+00 -3.74874277e+00]
[ 0.00000000e+00 -1.85984728e-02 -9.02733018e-02 -4.52882067e+00
-1.14037469e+00 -5.97311803e+00 3.35720642e+00 4.18938974e+00]
[ 0.00000000e+00 -8.43223165e-03 1.09150190e+00 -1.14037469e+00
-8.95668678e+00 1.19134052e+01 1.78663778e+00 9.36310540e+00]
[ 0.00000000e+00 1.05473735e-02 -4.36809112e+00 -5.97311803e+00
1.19134052e+01 8.63379273e-01 1.17083343e+00 6.79856497e+00]
[ 0.00000000e+00 3.72268145e-03 6.42226023e+00 3.35720642e+00
1.78663778e+00 1.17083343e+00 8.56237311e+00 -1.36571990e+00]
[ 0.00000000e+00 1.67534751e-03 -3.74874277e+00 4.18938974e+00
9.36310540e+00 6.79856497e+00 -1.36571990e+00 6.18263112e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51305480e-02,
7.97880007e-01, 1.76989445e-01, 1.29240819e-01,
8.67576076e-01, 3.18310504e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721109e-02, -6.569974e+01, -7.057964e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721108e-02, -6.571016e+01, -7.057949e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 8.07961963e-09 -1.04173856e-02 1.47563069e-04
-2.36173505e-03 -5.72219208e-03]
[ 0.00000000e+00 -1.04173856e-02 7.81094189e+00 -1.80766701e+01
-1.32440738e+01 -1.29037783e+01]
[ 0.00000000e+00 1.47563069e-04 -1.80766701e+01 4.10888947e-01
-1.20838662e+00 -5.89142315e+00]
[ 0.00000000e+00 -2.36173505e-03 -1.32440738e+01 -1.20838662e+00
4.24830407e+00 4.03843487e+00]
[ 0.00000000e+00 -5.72219208e-03 -1.29037783e+01 -5.89142315e+00
4.03843487e+00 8.32721589e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.96259083e-01,
3.89922432e-01, 4.13818485e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 1.25859712e-05, 4.29426249e-05, -5.55285961e-05,
-9.32310871e-05, -8.89449736e-06, 1.02125584e-04,
1.26380318e-05, 4.35727432e-05, -5.62107750e-05,
-9.41032387e-05, -7.97779925e-06, 1.02081038e-04,
-1.15741807e-05, 4.41035547e-05, -3.25293740e-05,
-4.54285947e-17, -2.11703623e-03, 2.02908313e-03,
8.79530973e-05, -4.66499820e+02, -2.59505316e+03,
-2.74289640e+03, -1.52582251e+04, -2.45690418e+03,
-3.11457986e+04, -1.35621015e+05, -4.72692965e+04,
-9.23042217e+04]))
('Site fractions', array([ 0.02514282, 0.79792276, 0.17693442, 0.1291495 , 0.86756895,
0.00328156, 0.02514319, 0.79792358, 0.17693323, 0.12914672,
0.8675681 , 0.00328519, 0.19624751, 0.38996654, 0.41378596, 1. ]))
('Phase fractions', array([ 0.07177149, 0.42199722, 0.50623129]))
('NEW_L_MULTIPLIERS', array([ -466.4998203 , -2595.0531561 , -2742.89640323,
-15258.22506459, -2456.90417856, -31145.79863975,
-135621.01503029, -47269.29647788, -92304.2217417 ]))
('Chem pot progress', array([ 1.15712614, 0.33059569, -0.86092479]))
('Energy progress', -0.1451583874586504)
('Driving force', -0.0027059928979724646)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812412e-02, -7.821697e+01, -5.919405e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821728e+01, -5.919148e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.54054717e-08 -3.09744765e-04 2.56994355e-03
1.10610481e-03 -4.28538232e-03 -6.71953302e-03 1.52770069e-03]
[ 0.00000000e+00 -3.09744765e-04 1.76469568e+00 5.36677776e+00
5.56881693e+00 -4.92849571e+00 7.91634714e+00 -2.85231499e+00]
[ 0.00000000e+00 2.56994355e-03 5.36677776e+00 -5.06185330e+00
-6.59741314e+00 -6.97233952e+00 3.68935243e+00 -5.64898114e-01]
[ 0.00000000e+00 1.10610481e-03 5.56881693e+00 -6.59741314e+00
-2.20909181e+00 -6.19687463e+00 -1.25038756e+01 8.26886386e+00]
[ 0.00000000e+00 -4.28538232e-03 -4.92849571e+00 -6.97233952e+00
-6.19687463e+00 6.02568948e-01 -5.05993480e-01 3.75273838e+00]
[ 0.00000000e+00 -6.71953302e-03 7.91634714e+00 3.68935243e+00
-1.25038756e+01 -5.05993480e-01 8.58744134e+00 4.53269510e-01]
[ 0.00000000e+00 1.52770069e-03 -2.85231499e+00 -5.64898114e-01
8.26886386e+00 3.75273838e+00 4.53269510e-01 4.06675864e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51428213e-02,
7.97922756e-01, 1.76934423e-01, 1.29149497e-01,
8.67568945e-01, 3.28155749e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812415e-02, -7.822404e+01, -5.917630e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821722e+01, -5.919149e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 4.23827800e-08 6.82693107e-03 -1.51972641e-02
-6.02687741e-03 -4.30010579e-03 3.95539226e-03 -4.41639000e-03]
[ 0.00000000e+00 6.82693107e-03 4.39094513e+00 -1.90926508e+00
1.93979804e+00 -1.20328560e+00 1.15953426e+01 -6.47894844e+00]
[ 0.00000000e+00 -1.51972641e-02 -1.90926508e+00 -5.07212332e+00
-8.41649327e+00 -3.30183507e+00 3.70082173e+00 -2.42031220e+00]
[ 0.00000000e+00 -6.02687741e-03 1.93979804e+00 -8.41649327e+00
-1.90528564e+00 -9.82573243e+00 2.05915403e+00 2.77873105e+00]
[ 0.00000000e+00 -4.30010579e-03 -1.20328560e+00 -3.30183507e+00
-9.82573243e+00 1.03694456e+00 -2.32189993e+00 -3.50601575e+00]
[ 0.00000000e+00 3.95539226e-03 1.15953426e+01 3.70082173e+00
2.05915403e+00 -2.32189993e+00 8.59041947e+00 4.53309743e-01]
[ 0.00000000e+00 -4.41639000e-03 -6.47894844e+00 -2.42031220e+00
2.77873105e+00 -3.50601575e+00 4.53309743e-01 -2.55116446e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51431861e-02,
7.97923580e-01, 1.76933234e-01, 1.29146716e-01,
8.67568098e-01, 3.28518608e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721118e-02, -6.571084e+01, -7.060058e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721117e-02, -6.571104e+01, -7.057875e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.24065278e-08 -1.98474433e-04 2.18283693e-02
3.83265154e-03 2.26652856e-02]
[ 0.00000000e+00 -1.98474433e-04 -1.80558829e+01 1.02425058e+01
2.51597260e+01 6.63791604e+01]
[ 0.00000000e+00 2.18283693e-02 1.02425058e+01 1.49950282e-01
-6.82544061e+00 -3.92232718e+01]
[ 0.00000000e+00 3.83265154e-03 2.51597260e+01 -6.82544061e+00
-1.10483516e+01 -7.82103813e+00]
[ 0.00000000e+00 2.26652856e-02 6.63791604e+01 -3.92232718e+01
-7.82103813e+00 8.32528762e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.96247509e-01,
3.89966536e-01, 4.13785956e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 2.93545038e-07, 9.57391594e-07, -1.25093663e-06,
-2.26105564e-06, -3.05409699e-07, 2.56646534e-06,
1.66020127e-07, 6.32262472e-07, -7.98282600e-07,
-1.23213382e-06, -3.49126024e-08, 1.26704642e-06,
-2.35526864e-07, 8.53762734e-07, -6.18235870e-07,
4.22361881e-18, -3.33768410e-02, 3.33752167e-02,
1.62423913e-06, -2.49556270e+02, -1.38824092e+03,
-2.95981605e+03, -1.64649706e+04, -2.45689414e+03,
-3.11458745e+04, -1.35620996e+05, -4.72692900e+04,
-9.23042368e+04]))
('Site fractions', array([ 0.02514311, 0.79792371, 0.17693317, 0.12914724, 0.86756864,
0.00328412, 0.02514335, 0.79792421, 0.17693244, 0.12914548,
0.86756806, 0.00328645, 0.19624727, 0.38996739, 0.41378534, 1. ]))
('Phase fractions', array([ 0.03839465, 0.45537244, 0.50623291]))
('NEW_L_MULTIPLIERS', array([ -249.55627 , -1388.2409153 , -2959.81605145,
-16464.97057432, -2456.89413594, -31145.87451492,
-135620.99610784, -47269.29002993, -92304.23682807]))
('Chem pot progress', array([ 0.01892245, 0.00644795, -0.01508637]))
('Energy progress', -0.0006330728210741654)
('Driving force', -0.00062671679188497365)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812411e-02, -7.821695e+01, -5.920117e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821723e+01, -5.919149e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 6.66698301e-09 -2.84801722e-04 9.68548999e-03
-6.04062994e-03 2.80718849e-03 -1.02593682e-02 2.34393460e-03]
[ 0.00000000e+00 -2.84801722e-04 -1.98133145e+00 -1.90926508e+00
-1.69000437e+00 -4.85429702e+00 2.49515631e+00 -1.01490875e+00]
[ 0.00000000e+00 9.68548999e-03 -1.90926508e+00 9.47844691e+00
6.78705439e-01 -3.31232661e+00 5.99586787e-02 1.22624376e+00]
[ 0.00000000e+00 -6.04062994e-03 -1.69000437e+00 6.78705439e-01
5.38605022e+00 8.35869757e+00 2.05563814e+00 -9.94764416e+00]
[ 0.00000000e+00 2.80718849e-03 -4.85429702e+00 -3.31232661e+00
8.35869757e+00 9.56414518e-01 -4.14081863e+00 7.40515700e+00]
[ 0.00000000e+00 -1.02593682e-02 2.49515631e+00 5.99586787e-02
2.05563814e+00 -4.14081863e+00 -5.96372212e+00 -1.36571990e+00]
[ 0.00000000e+00 2.34393460e-03 -1.01490875e+00 1.22624376e+00
-9.94764416e+00 7.40515700e+00 -1.36571990e+00 -3.98978461e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51431148e-02,
7.97923714e-01, 1.76933172e-01, 1.29147236e-01,
8.67568640e-01, 3.28412395e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812414e-02, -7.822047e+01, -5.918341e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821719e+01, -5.919150e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 3.42278150e-08 3.28334886e-03 -8.08349938e-03
-2.48812926e-03 2.79268867e-03 -6.72207765e-03 3.09161449e-03]
[ 0.00000000e+00 3.28334886e-03 2.27198619e+00 1.72879421e+00
5.59082055e+00 9.75294684e+00 -8.39323289e+00 -1.00810246e+00]
[ 0.00000000e+00 -8.08349938e-03 1.72879421e+00 9.47223067e+00
2.49758362e+00 2.16537961e+00 -7.20898395e+00 1.20290502e+00]
[ 0.00000000e+00 -2.48812926e-03 5.59082055e+00 2.49758362e+00
-1.70184216e+00 -6.18731517e+00 -3.39453270e+00 9.44980172e-01]
[ 0.00000000e+00 2.79268867e-03 9.75294684e+00 2.16537961e+00
-6.18731517e+00 1.23003060e+00 -2.31983607e+00 -1.67891259e+00]
[ 0.00000000e+00 -6.72207765e-03 -8.39323289e+00 -7.20898395e+00
-3.39453270e+00 -2.31983607e+00 -5.96169494e+00 2.27229915e+00]
[ 0.00000000e+00 3.09161449e-03 -1.00810246e+00 1.20290502e+00
9.44980172e-01 -1.67891259e+00 2.27229915e+00 -2.22813830e-01]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51433521e-02,
7.97924212e-01, 1.76932436e-01, 1.29145484e-01,
8.67568063e-01, 3.28645312e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721119e-02, -6.571795e+01, -7.057570e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721117e-02, -6.571106e+01, -7.057874e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.77843726e-08 6.89680898e-03 -3.03620067e-03
3.80814058e-03 2.26569701e-02]
[ 0.00000000e+00 6.89680898e-03 -1.79919037e+01 -2.43336251e+01
-1.84570734e+01 6.65013554e+01]
[ 0.00000000e+00 -3.03620067e-03 -2.43336251e+01 7.47694806e-02
5.93931555e+00 -6.42117192e+00]
[ 0.00000000e+00 3.80814058e-03 -1.84570734e+01 5.93931555e+00
-3.78655146e+00 3.58914883e+01]
[ 0.00000000e+00 2.26569701e-02 6.65013554e+01 -6.42117192e+00
3.58914883e+01 8.33112771e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.96247273e-01,
3.89967390e-01, 4.13785337e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 1.13956294e-07, 2.42250814e-07, -3.56207108e-07,
-8.45354117e-07, -2.74804821e-07, 1.12015894e-06,
-1.01691982e-08, -1.72852803e-08, 2.74544781e-08,
6.91972445e-08, 2.74886427e-08, -9.66858871e-08,
1.21915361e-10, -4.12717572e-10, 2.90802174e-10,
1.41355652e-16, -1.91568725e-02, 1.91568728e-02,
-2.92291988e-10, -1.25041115e+02, -6.95583205e+02,
-3.08433120e+03, -1.71576283e+04, -2.45689414e+03,
-3.11458745e+04, -1.35620996e+05, -4.72692900e+04,
-9.23042368e+04]))
('Site fractions', array([ 0.02514323, 0.79792396, 0.17693282, 0.12914639, 0.86756836,
0.00328524, 0.02514334, 0.79792419, 0.17693246, 0.12914555,
0.86756809, 0.00328636, 0.19624727, 0.38996739, 0.41378534, 1. ]))
('Phase fractions', array([ 0.01923778, 0.47452931, 0.50623291]))
('NEW_L_MULTIPLIERS', array([ -1.25041115e+02, -6.95583205e+02, -3.08433120e+03,
-1.71576283e+04, -2.45689414e+03, -3.11458745e+04,
-1.35620996e+05, -4.72692900e+04, -9.23042368e+04]))
('Chem pot progress', array([ -8.09191260e-06, 7.68413884e-07, 3.10072210e-06]))
('Energy progress', -0.0006263306422624737)
('Driving force', 0.00028318268596194685)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812412e-02, -7.821693e+01, -5.918696e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821721e+01, -5.919149e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.33532668e-08 -2.78005409e-04 -4.53434054e-03
1.07429078e-03 2.80221430e-03 3.92104820e-04 -4.40116907e-03]
[ 0.00000000e+00 -2.78005409e-04 1.11187865e+01 3.54771025e+00
-8.96354165e+00 2.44833556e+00 6.88484832e-01 -6.46856082e+00]
[ 0.00000000e+00 -4.53434054e-03 3.54771025e+00 -5.07681067e+00
2.49768459e+00 9.43077090e+00 1.88245224e+00 3.03399665e+00]
[ 0.00000000e+00 1.07429078e-03 -8.96354165e+00 2.49768459e+00
-1.79884325e+00 4.72353635e+00 1.11539033e+01 8.23197680e+00]
[ 0.00000000e+00 2.80221430e-03 2.44833556e+00 9.43077090e+00
4.72353635e+00 -6.18751542e+00 1.31714075e+00 1.34440169e-01]
[ 0.00000000e+00 3.92104820e-04 6.88484832e-01 1.88245224e+00
1.11539033e+01 1.31714075e+00 -5.96275602e+00 2.27233939e+00]
[ 0.00000000e+00 -4.40116907e-03 -6.46856082e+00 3.03399665e+00
8.23197680e+00 1.34440169e-01 2.27233939e+00 -2.22976647e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51432288e-02,
7.97923956e-01, 1.76932815e-01, 1.29146391e-01,
8.67568365e-01, 3.28524411e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812411e-02, -7.822049e+01, -5.918341e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821719e+01, -5.919150e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 5.83454057e-09 3.29593093e-03 -8.08303826e-03
1.06580441e-03 -7.55352736e-04 3.81532207e-04 -5.00629931e-04]
[ 0.00000000e+00 3.29593093e-03 -4.87460347e+00 -1.90934081e+00
-8.96117298e+00 9.75066460e+00 1.52530071e+01 -2.82731577e+00]
[ 0.00000000e+00 -8.08303826e-03 -1.90934081e+00 -5.07979096e+00
-1.14037469e+00 5.80258399e+00 -3.57120253e+00 1.20393761e+00]
[ 0.00000000e+00 1.06580441e-03 -8.96117298e+00 -1.14037469e+00
5.56706711e+00 4.72631983e+00 2.43269309e-01 -8.73113480e-01]
[ 0.00000000e+00 -7.55352736e-04 9.75066460e+00 5.80258399e+00
4.72631983e+00 1.21923609e+00 1.31815224e+00 3.77761395e+00]
[ 0.00000000e+00 3.81532207e-04 1.52530071e+01 -3.57120253e+00
2.43269309e-01 1.31815224e+00 8.59044557e+00 4.09132880e+00]
[ 0.00000000e+00 -5.00629931e-04 -2.82731577e+00 1.20393761e+00
-8.73113480e-01 3.77761395e+00 4.09132880e+00 -5.63863016e+00]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51433419e-02,
7.97924195e-01, 1.76932463e-01, 1.29145553e-01,
8.67568091e-01, 3.28635644e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721118e-02, -6.571437e+01, -7.058638e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721117e-02, -6.571106e+01, -7.057874e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.06797975e-08 3.31502009e-03 7.63854039e-03
-3.29742696e-03 1.55659381e-02]
[ 0.00000000e+00 3.31502009e-03 -1.79919355e+01 1.13249397e+00
-3.90505756e+00 1.55686715e+01]
[ 0.00000000e+00 7.63854039e-03 1.13249397e+00 -1.44774315e+01
2.30124141e+00 -1.00592604e+01]
[ 0.00000000e+00 -3.29742696e-03 -3.90505756e+00 2.30124141e+00
-2.56149003e+01 -4.89134152e-01]
[ 0.00000000e+00 1.55659381e-02 1.55686715e+01 -1.00592604e+01
-4.89134152e-01 8.32821725e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.96247273e-01,
3.89967389e-01, 4.13785338e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 5.67711476e-08, 1.19623618e-07, -1.76394768e-07,
-4.20020794e-07, -1.38058661e-07, 5.58079455e-07,
4.19376078e-10, 7.15756239e-10, -1.13513256e-09,
-2.85207408e-09, -1.13081781e-09, 3.98289215e-09,
1.08355868e-11, -9.92058386e-12, -9.15286676e-13,
2.13542743e-16, -9.61766496e-03, 9.61766505e-03,
-9.17868974e-11, -6.25285095e+01, -3.47835836e+02,
-3.14684381e+03, -1.75053757e+04, -2.45689414e+03,
-3.11458745e+04, -1.35620996e+05, -4.72692900e+04,
-9.23042368e+04]))
('Site fractions', array([ 0.02514329, 0.79792408, 0.17693264, 0.12914597, 0.86756823,
0.0032858 , 0.02514334, 0.7979242 , 0.17693246, 0.12914555,
0.86756809, 0.00328636, 0.19624727, 0.38996739, 0.41378534, 1. ]))
('Phase fractions', array([ 0.00962011, 0.48414698, 0.50623291]))
('NEW_L_MULTIPLIERS', array([ -6.25285095e+01, -3.47835836e+02, -3.14684381e+03,
-1.75053757e+04, -2.45689414e+03, -3.11458745e+04,
-1.35620996e+05, -4.72692900e+04, -9.23042368e+04]))
('Chem pot progress', array([ 1.87844853e-06, 3.85698513e-08, -9.27291694e-07]))
('Energy progress', 0.00028319397824816406)
('Driving force', 0.00016555773618165404)
('obj weight', 1.0)
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812412e-02, -7.821693e+01, -5.919052e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821720e+01, -5.919149e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.31466051e-08 -2.67355231e-04 -9.76783536e-04
-6.03535481e-03 -4.31290153e-03 -3.16506383e-03 -4.22510090e-03]
[ 0.00000000e+00 -2.67355231e-04 1.03955563e+01 -7.36639188e+00
-5.32438038e+00 6.09958860e+00 6.94833128e-01 2.62801934e+00]
[ 0.00000000e+00 -9.76783536e-04 -7.36639188e+00 -5.07830215e+00
-4.77843398e+00 3.40626881e-01 1.64364109e+01 6.66648428e+00]
[ 0.00000000e+00 -6.03535481e-03 -5.32438038e+00 -4.77843398e+00
5.52214751e+00 4.72493449e+00 -3.39650756e+00 1.18648731e+01]
[ 0.00000000e+00 -4.31290153e-03 6.09958860e+00 3.40626881e-01
4.72493449e+00 1.15397754e+00 1.31769777e+00 -1.68193461e+00]
[ 0.00000000e+00 -3.16506383e-03 6.94833128e-01 1.64364109e+01
-3.39650756e+00 1.31769777e+00 -5.96227066e+00 4.53309743e-01]
[ 0.00000000e+00 -4.22510090e-03 2.62801934e+00 6.66648428e+00
1.18648731e+01 -1.68193461e+00 4.53309743e-01 -7.89329269e-01]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51432855e-02,
7.97924075e-01, 1.76932639e-01, 1.29145971e-01,
8.67568227e-01, 3.28580219e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 76.5625%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812412e-02, -7.821692e+01, -5.920117e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.812410e-02, -7.821719e+01, -5.919150e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 1.29387912e-08 -2.67620123e-04 9.67908515e-03
1.05483926e-03 6.35363078e-03 -6.72586488e-03 -1.11453294e-02]
[ 0.00000000e+00 -2.67620123e-04 2.39602812e+00 7.18576954e+00
-5.32318482e+00 2.47489053e+00 4.33894751e+00 8.10667759e-01]
[ 0.00000000e+00 9.67908515e-03 7.18576954e+00 -5.07979989e+00
-1.14037469e+00 3.45580753e-01 -7.20925037e+00 -6.15171505e-01]
[ 0.00000000e+00 1.05483926e-03 -5.32318482e+00 -1.14037469e+00
5.56735683e+00 4.72632969e+00 1.11571548e+01 9.45829165e-01]
[ 0.00000000e+00 6.35363078e-03 2.47489053e+00 3.45580753e-01
4.72632969e+00 1.21968101e+00 -5.95796340e+00 3.77763175e+00]
[ 0.00000000e+00 -6.72586488e-03 4.33894751e+00 -7.20925037e+00
1.11571548e+01 -5.95796340e+00 8.59044955e+00 2.27229915e+00]
[ 0.00000000e+00 -1.11453294e-02 8.10667759e-01 -6.15171505e-01
9.45829165e-01 3.77763175e+00 2.27229915e+00 6.61492531e-01]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 2.51433423e-02,
7.97924196e-01, 1.76932462e-01, 1.29145550e-01,
8.67568089e-01, 3.28636042e-03]))
[['AL', 'CR', 'NI'], ['AL', 'CR', 'NI']]
--
--
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 69.44444444444444%)
x: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721120e-02, -6.571439e+01, -7.058636e+01,...
y: array([[ 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00,
0.000000e+00, 0.000000e+00],
[ 0.000000e+00, -2.721117e-02, -6.571106e+01, -7.057874e+01,...
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.48906871e-08 3.32957241e-03 7.62035047e-03
7.36095015e-03 8.44580185e-03]
[ 0.00000000e+00 3.32957241e-03 -3.25437704e+01 -3.52480989e+01
-2.67099941e-01 6.65017053e+01]
[ 0.00000000e+00 7.62035047e-03 -3.52480989e+01 3.71286558e+00
-3.15584749e+00 -2.78314290e+00]
[ 0.00000000e+00 7.36095015e-03 -2.67099941e-01 -3.15584749e+00
1.07656927e+01 2.86153369e+01]
[ 0.00000000e+00 8.44580185e-03 6.65017053e+01 -2.78314290e+00
2.86153369e+01 8.32821725e+04]]
('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.96247273e-01,
3.89967389e-01, 4.13785338e-01, 1.00000000e+00]))
[['AL', 'CR', 'NI'], ['VA']]
--
('Phases', array(['GAMMA_PRIME', 'GAMMA_PRIME', 'FCC_A1'],
dtype='<U11'))
('step', array([ 2.83953853e-08, 6.00986344e-08, -8.84940207e-08,
-2.10512187e-07, -6.85560836e-08, 2.79068271e-07,
-8.20129868e-12, -1.45969970e-11, 2.27984960e-11,
5.73563455e-11, 2.24972294e-11, -7.98535200e-11,
1.17504195e-13, -1.34944069e-13, 1.73472386e-14,
-2.97839935e-16, -4.80972557e-03, 4.80972556e-03,
1.34365420e-11, -3.12664013e+01, -1.73929859e+02,
-3.17810592e+03, -1.76792816e+04, -2.45689414e+03,
-3.11458745e+04, -1.35620996e+05, -4.72692900e+04,
-9.23042368e+04]))
('Site fractions', array([ 0.02514331, 0.79792414, 0.17693255, 0.12914576, 0.86756816,
0.00328608, 0.02514334, 0.7979242 , 0.17693246, 0.12914555,
0.86756809, 0.00328636, 0.19624727, 0.38996739, 0.41378534, 1. ]))
('Phase fractions', array([ 0.00481039, 0.4889567 , 0.50623291]))
('NEW_L_MULTIPLIERS', array([ -3.12664013e+01, -1.73929859e+02, -3.17810592e+03,
-1.76792816e+04, -2.45689414e+03, -3.11458745e+04,
-1.35620996e+05, -4.72692900e+04, -9.23042368e+04]))
('Chem pot progress', array([ 1.76369213e-08, 2.98314262e-10, -8.48376658e-09]))
('Energy progress', 0.00016555890033487231)
('Driving force', 3.7058867746964097e-05)
('obj weight', 1.0)
No progress
In [3]:
eq
Out[3]:
<xarray.Dataset>
Dimensions: (P: 1, T: 1, X_AL: 1, X_CR: 1, component: 3, internal_dof: 6, vertex: 3)
Coordinates:
* P (P) float64 1.013e+05
* T (T) float64 1.273e+03
* X_AL (X_AL) float64 0.1246
* X_CR (X_CR) float64 0.6
* vertex (vertex) int64 0 1 2
* component (component) <U2 'AL' 'CR' 'NI'
* internal_dof (internal_dof) int64 0 1 2 3 4 5
Data variables:
X (P, T, X_AL, X_CR, vertex, component) float64 0.05114 ...
NP (P, T, X_AL, X_CR, vertex) float64 0.00481 0.489 0.5062
GM (P, T, X_AL, X_CR) float64 -7.068e+04
Phase (P, T, X_AL, X_CR, vertex) <U11 'GAMMA_PRIME' ...
MU (P, T, X_AL, X_CR, component) float64 -1.356e+05 ...
Y (P, T, X_AL, X_CR, vertex, internal_dof) float64 0.02514 ...
Attributes:
engine: pycalphad 0.4.2+166.g0f1534c.dirty
solve_iterations: 17
hull_iterations: 1
created: 2017-03-21 16:43:47.350934
In [4]:
eq.GM.values
Out[4]:
array([[[[-70680.53700478]]]])
In [5]:
(eq.X * eq.NP).sum(axis=-2)
Out[5]:
<xarray.DataArray (P: 1, T: 1, X_AL: 1, X_CR: 1, component: 3)>
array([[[[[ 0.1246, 0.6 , 0.2754]]]]])
Coordinates:
* P (P) float64 1.013e+05
* T (T) float64 1.273e+03
* X_AL (X_AL) float64 0.1246
* X_CR (X_CR) float64 0.6
* component (component) <U2 'AL' 'CR' 'NI'
In [6]:
sum(np.squeeze(eq.MU.values) * [0.1246, 0.6, 1-(0.6+0.1246)])
Out[6]:
-70680.536955136748
In [7]:
eq.Y
Out[7]:
<xarray.DataArray 'Y' (P: 1, T: 1, X_AL: 1, X_CR: 1, vertex: 3, internal_dof: 6)>
array([[[[[[ 0.02514331, 0.79792414, 0.17693255, 0.12914576,
0.86756816, 0.00328608],
[ 0.02514334, 0.7979242 , 0.17693246, 0.12914555,
0.86756809, 0.00328636],
[ 0.19624727, 0.38996739, 0.41378534, 1. ,
nan, nan]]]]]])
Coordinates:
* P (P) float64 1.013e+05
* T (T) float64 1.273e+03
* X_AL (X_AL) float64 0.1246
* X_CR (X_CR) float64 0.6
* vertex (vertex) int64 0 1 2
* internal_dof (internal_dof) int64 0 1 2 3 4 5
Hessian mismatch
Not equal to tolerance rtol=1e-07, atol=0
(mismatch 53.125%) x: array([[ -0.000000e+00, -0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00], [ -0.000000e+00, -5.476986e-02, -8.690206e+01, -5.472656e+01,... y: array([[ 0.000000e+00, -6.635584e+01, -1.515135e+05, 0.000000e+00, -2.664257e+05, 0.000000e+00, 0.000000e+00, 0.000000e+00], [ 0.000000e+00, -6.980498e+01, -2.664257e+05, -7.424881e+01,... [[ 0.00000000e+00 -6.63558420e+01 -1.51513479e+05 0.00000000e+00 -2.66425667e+05 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -6.97502143e+01 -2.66338765e+05 -1.95222520e+01 -1.02480385e+05 1.25225654e+02 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.26532444e+01 -7.03144582e+04 -1.22393038e+05 -4.33049259e+04 2.66505973e+05 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -8.49995534e+01 2.90506364e+04 -3.67187926e+04 -2.68563738e+05 1.02556891e+05 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 7.53462656e+01 1.22406719e+05 2.21757348e+04 -1.97110052e+04 1.94854455e+05 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 5.88698116e+01 3.00750789e+05 -9.22638253e+04 1.94854455e+05 3.52309661e+05 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 7.03350099e+04 -2.48465473e+03 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ -2.72785265e-02 -2.91090718e+04 -1.02555731e+05 -1.39726116e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00]] ('DOF:', array([ 1.01325000e+05, 1.27300000e+03, 1.91466366e-01, 4.29294845e-01, 3.79238789e-01, 1.00000000e+00])) [['AL', 'CR', 'NI'], ['VA']]
In [8]:
mod = Model(dbf, ['AL', 'CR', 'NI', 'VA'], 'FCC_A1')
mod.GM.diff(v.T, v.P)
Out[8]:
0
In [ ]:
Content source: richardotis/pycalphad-sandbox
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