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Job 5366355e-7b7b-4ef1-96c6-c0756adc2ea1

Job Information

Name
Ti3Al
MLP
mace-mpa-0-medium
Space group
P6_3/mmc (194)
Materials Project
mp-aaaaacsd
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-816486
Created
20260706 09:24:23
Updated
20261015 15:09:39

Melting Temperature

uMLIP: 2197 +/- 108 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
  -2.8738322500000000       -4.9776141100000002        9.2610945400000002     
   3.7439999999833162E-005  -9.9552498800000002       -4.6305472700000001     
   11.495403880000000       -4.3319999999999999E-005   4.6305472700000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.900    10.979    12.393    99.066    85.819    86.805
In UNIT-cell, number of atoms:    6    2 total:     8
Inverse Matrix is:
  -3.1633333616747777E-002   1.5816288268138249E-002   7.9082955501633800E-002
  -3.6527214522150631E-002  -8.2185905515410884E-002  -9.1314764711096282E-003
   7.8529889111004308E-002  -3.9264944555502154E-002   1.9632472277751077E-002
In SUPER-cell, number of atoms:   66   22 total:   88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [66, 22]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 437.483810
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 16727.074100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17020.450200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -934.454594
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 22958.678200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -7741.011910
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 6725.213040
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -653.414233
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 28236.938300
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 1033.288622
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6630.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.8695320562238
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 34620.460300
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 13248.355090
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -7278.190790
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 1926.211003
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10805.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10789.063084338577
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 15521.847540
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -5243.525774
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 4177.708898
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10877.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10866.794016390839
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 4512.156476
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 1361.450912
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -579.951146
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 7791.471630
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -14835.539580
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -3526.794840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -759.750200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -3181.475696
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.50 K
Uncertainty = 107.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.8607630569754 107.74245523277975
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2196.8607630569754        107.74245523277975     
 possibilities:
 current fit
           0   2196.8607630569754        107.74245523277975     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  ---
1000/1  -7.006896         0.128107          996.740387   17.117479            -826.813603   0.00000060    up          1.550e-06              
1500/1  -6.918656         0.194001          1509.432400  17.390335            1416.079020   0.00000002    up          1.380e-07              
2000/1  -6.808237         0.255028          1984.252965  17.755751            5170.824895   -0.00000261   down        2.560e-07              
2000/2  -6.813336         0.258473          2011.063345  17.726881            5519.136095   -0.00000297   down        2.010e-07              
2000/3  -6.795514         0.254422          1979.539610  17.808726            3208.976476   -0.00000169   down        4.510e-09              
2000/4  -6.809681         0.259680          2020.451730  17.760284            4006.376455   -0.00000293   down        6.560e-08              
2400/1  -6.535043         0.309172          2405.528835  18.828712            2981.689463   0.00002089    up          8.630e-05              
2400/2  -6.508176         0.305803          2379.313830  19.110508            -3561.363270  0.00000618    up          2.460e-05              
2400/3  -6.520727         0.307097          2389.378940  19.102083            -6182.818884  0.00000275    up          8.950e-05              
2400/4  -6.509526         0.306116          2381.745685  19.119079            -4489.024354  0.00000586    up          6.530e-05              
2800/1  -6.444352         0.358896          2792.408490  19.533029            -6272.884565  0.00000414    up          1.270e-04              
500/1   -7.075539         0.064153          499.145154   16.860918            -375.297780   0.00000003    up          8.650e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.07 K
Uncertainty = 107.68 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/cost_table.out
Collected 37 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 37
Total wall time                 = 19:18:45
Total seconds                  = 69525
Total GPU hours                = 19.31
====================================
Submitted POSCAR 
Ti6 Al2
1.0
   5.7477019399999998   -0.0000216600000000    0.0000000000000000
  -2.8738696899999998    4.9776357700000000    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.6305472700000001
Ti Al
6 2
direct
   0.8299056700000000    0.6597932600000000    0.2500000000000000 Ti
   0.1701080900000000    0.8298959800000000    0.7500000000000000 Ti
   0.6597917800000000    0.8299052800000000    0.7500000000000000 Ti
   0.3402056500000000    0.1700936300000000    0.2500000000000000 Ti
   0.8298946800000000    0.1701053100000000    0.2500000000000000 Ti
   0.1700967200000000    0.3402072900000000    0.7500000000000000 Ti
   0.3333346000000000    0.6666587000000000    0.2500000000000000 Al
   0.6666628200000000    0.3333395400000000    0.7500000000000000 Al

Returned Output Files

No output files have been received yet.