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Job dcb26c0c-d985-4d2a-abd2-3d14d6b1f536

Job Information

Name
TiPbO3
MLP
Allegro-OAM-L
Space group
P4mm (99)
Materials Project
mp-aaaabegx
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-239439
Created
20260611 08:09:20
Updated
20260622 14:34:10

Melting Temperature

uMLIP: 1938 +/- 34 K
Expt Correction: 1635 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:
   0.0000000000000000        7.7591038000000001       -8.5717752399999991     
   0.0000000000000000        7.7591038000000001        8.5717752399999991     
   11.638655700000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.562    11.562    11.639    90.000    90.000    95.698
In UNIT-cell, number of atoms:    1    1    3 total:     5
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.5920575861695089E-002
   6.4440431896271314E-002   6.4440431896271314E-002  -0.0000000000000000     
  -5.8330974156527236E-002   5.8330974156527236E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24   24   72 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [24, 24, 72]
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 = 20068.399500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7070.165730
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 5742.528089
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -1211.318478
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 11376.066152
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -13530.024390
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -956.767996
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 15491.417180
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -5890.489790
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 11660.215910
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 4063.551040
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 23591.938320
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 12223.241430
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -1173.943120
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7253.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7259.3659707401857
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -10131.687180
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -10716.866900
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -6634.229706
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 2138.869095
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/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
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6973.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6968.6842612286891
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -14881.032255
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -5386.302290
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 3230.924810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6690.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6705.3699193922484
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2036.100210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 3040.174020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 10874.293300
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -7756.364639
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 2771.537180
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 9961.849680
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -7739.618912
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 4402.984150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 729.153910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -2830.119877
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1937.48 K
Uncertainty = 33.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1937.5061831865823 33.514402296642494
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 0 4 4
 current fit
           1   1937.5061831865823        33.514402296642494     
 possibilities:
 current fit
           0   1937.5061831865823        33.514402296642494     
 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  -7.460581         0.128485          998.164009   13.984008            -2082.987454  0.00000032    up          1.270e-08              
1500/1  -7.378800         0.191431          1487.171230  14.408381            -352.571326   0.00000112    up          1.420e-07              
1750/1  -7.312315         0.226225          1757.478475  15.008970            -4939.666733  0.00000337    up          2.900e-07              
1875/1  -7.292670         0.237977          1848.773400  15.037071            2344.969550   0.00000501    up          8.320e-08              
1875/2  -7.282811         0.242317          1882.486935  15.328660            6732.055192   0.00000130    up          2.220e-07              
1875/3  -7.283621         0.235471          1829.302805  15.348173            12578.142945  0.00000286    up          1.340e-06              
1875/4  -7.292954         0.242193          1881.527010  15.174825            5898.945139   0.00000195    up          8.440e-09              
2000/1  -7.220634         0.256539          1992.979635  16.752780            36418.535550  0.00000765    up          1.850e-05              
2000/2  -7.221208         0.258501          2008.216140  17.309570            25023.733360  0.00000320    up          2.180e-05              
2000/3  -7.222075         0.256388          1991.800700  17.067613            29470.005950  0.00000441    up          1.440e-05              
2000/4  -7.231714         0.254923          1980.418570  16.505841            28121.186200  0.00000526    up          5.920e-06              
500/1   -7.534028         0.064910          504.269319   13.651561            125.788893    -0.00000007   down        5.090e-08              
======================================================================================================================================================
Submitted POSCAR 
Ti1 Pb1 O3
1.0
   3.8795519000000001    0.0000000000000000    0.0000000000000000
   0.0000000000000000    3.8795519000000001   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.2858876199999996
Ti Pb O
1 1 3
direct
   0.5000000000000000    0.5000000000000000    0.5825144400000000 Ti
  -0.0000000000000000    0.0000000000000000    0.1235879500000000 Pb
  -0.0000000000000000    0.5000000000000000    0.4941576500000000 O
   0.5000000000000000    0.0000000000000000    0.4941576500000000 O
   0.5000000000000000    0.5000000000000000    0.9957823200000000 O

Returned Output Files

No output files have been received yet.