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Job 45f035f5-054a-4fcd-88be-4b06313da2fd

Job Information

Name
TiAl
MLP
CHGNet-0.3.0
Space group
P4/mmm (123)
Materials Project
mp-1953
Status
Completed
Worker
sc009-3350505
Created
20260624 20:54:10
Updated
20260813 15:41:16

Melting Temperature

uMLIP: 2198 +/- 108 K
PBE Correction: 3025 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
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:
   5.6215036200000004        5.6215036200000004       -8.1328438399999996     
   5.6215036200000004        5.6215036200000004        8.1328438399999996     
   8.4322554300000014       -8.4322554300000014        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.373    11.373    11.925    90.000    90.000    91.303
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   4.4472087345200355E-002   4.4472087345200355E-002   5.9296116460267140E-002
   4.4472087345200355E-002   4.4472087345200355E-002  -5.9296116460267140E-002
  -6.1479109870625527E-002   6.1479109870625527E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   48   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [48, 48]
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 = 3862.954336
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 = 21085.686500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7220.243820
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 6133.095950
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -847.795713
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 20083.779080
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -5226.269027
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 7428.456940
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 866.864879
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 19757.312530
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -3621.449431
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 6631.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6635.2347843133612
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 38005.437900
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 22163.554150
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 862.281706
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 10805.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10791.724410612371
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 11733.059940
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -6174.276968
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 3492.148245
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 10859.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10884.601802003175
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -6506.618394
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 3951.723210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3280.203380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 5731.399890
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -16712.144430
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -6395.290373
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 5749.855390
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -603.703837
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1428.983260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4063.776275
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 6771.420354
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -11398.270101
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -358.354000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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          = 2196.88 K
Uncertainty = 107.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.8279646651204 107.75709289431192
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   2197.8279646651204        107.75709289431192     
 possibilities:
 current fit
           0   2197.8279646651204        107.75709289431192     
 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  -6.076176         0.129355          1005.970084  16.848059            404.806188    -0.00000053   down        9.170e-09           P1 (1)      
1500/1  -6.003921         0.191911          1492.464630  17.321805            -1146.710934  0.00000037    up          3.390e-09           P1 (1)      
2000/1  -5.919634         0.256935          1998.143545  17.888947            -2172.766752  0.00000109    up          1.840e-07           P1 (1)      
2000/2  -5.909800         0.256093          1991.591610  18.004752            -5043.667795  0.00000342    up          6.100e-07           P1 (1)      
2000/3  -5.914453         0.257354          2001.399245  17.996195            -6168.653225  0.00000404    up          2.250e-07           P1 (1)      
2000/4  -5.922651         0.261200          2031.312025  17.958089            -6339.666945  0.00000217    up          1.080e-07           P1 (1)      
2400/1  -5.703889         0.309664          2408.207695  19.653903            -8000.987547  0.00001520    up          9.340e-05           P1 (1)      
2400/2  -5.696905         0.303772          2362.386125  19.696101            -9300.477630  0.00001514    up          8.030e-05           P1 (1)      
2400/3  -5.689349         0.301878          2347.658655  19.709809            -7785.112633  0.00001547    up          1.110e-04           P1 (1)      
2400/4  -5.710712         0.307824          2393.895720  19.609323            -8862.202415  0.00001065    up          8.800e-05           P1 (1)      
2800/1  -5.635413         0.360409          2802.840135  20.203603            -8391.265961  0.00001052    up          1.030e-04           P1 (1)      
500/1   -6.135964         0.063512          493.926098   16.530028            -502.186798   -0.00000006   down        1.040e-08           P4/mmm (123)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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          = 2196.83 K
Uncertainty = 107.43 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/cost_table.out
Collected 42 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 42
Total wall time                 = 5:29:50
Total seconds                  = 19790
Total GPU hours                = 5.50
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2196.8306309029704
STD_LMP = 107.43460170021586
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.91644245
  PBE_energy_eV_per_atom = -5.82631966
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.68167956
  PBE_energy_eV_per_atom = -5.52506457
DH_LMP_raw_PBE = 0.23476289 eV/atom
DH_LMP_PBE = 0.17647267 eV/atom
DH_PBE = 0.24296487 eV/atom
Cp_solid_PBE = 1.47245677e-04 eV/atom/K
Cp_liquid_PBE = 1.44205404e-04 eV/atom/K
Cp_avg_PBE = 1.45725540e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.30125508 eV/atom
MT_PBE = 3024.56264193 K
Submitted POSCAR 
Ti1 Al1
1.0
   2.8107518100000002    0.0000000000000000    0.0000000000000000
   0.0000000000000000    2.8107518100000002   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.0664219199999998
Ti Al
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Ti
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.