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Job df6bef57-231a-4de4-9e16-bd942df25b83

Job Information

Name
La2Zr2O7
MLP
Allegro-OAM-L
Space group
Fd-3m (227)
Materials Project
mp-4974
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1365390
Created
20260531 14:03:19
Updated
20261015 15:11:53

Melting Temperature

uMLIP: 2998 +/- 108 K
Expt Correction: 2546 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 = 16
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000       -5.4035095599999998        16.210528679999999     
   16.210528679999999        0.0000000000000000       -5.4035095599999998     
   0.0000000000000000        16.210528679999999        5.4035095599999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    17.087    17.087    17.087    95.739    90.000   107.458
In UNIT-cell, number of atoms:    4    4   14 total:    22
Inverse Matrix is:
   1.8506490807429977E-002   6.1688302691433265E-002   6.1688302691433267E-003
  -1.8506490807429977E-002   0.0000000000000000        5.5519472422289939E-002
   5.5519472422289939E-002  -0.0000000000000000        1.8506490807429977E-002
In SUPER-cell, number of atoms:   60   60  210 total:  330
POSCAR_STRCT atoms = 330
Accepted radius = 16 with 330 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [60, 60, 210]
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 = 11011.855680
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25812.859400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8148.892420
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11011.800890
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1377.914877
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20578.726800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -16946.976600
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1291.780271
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 24898.129900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -11240.969010
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 4258.600620
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 30014.149110
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -4034.092586
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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 = 6623.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.0970338027691
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 29803.511700
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 1693.234361
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9748.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.8046077196614
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 36012.229700
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 20374.649700
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 3495.936220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14289.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14308.111176983721
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -6575.839743
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -1089.643350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14390.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14405.287944953756
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 6424.679730
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -11448.344260
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -920.768063
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4217.353790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3283.743994
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -6719.208530
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 8410.318020
Step reduced to 0.0025
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 3702.514850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -1897.149660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3657.151180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.20 K
Uncertainty = 106.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2998.0309356796770 107.04031917246090
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2998.0309356796770        107.04031917246090     
 possibilities:
 current fit
           0   2998.0309356796770        107.04031917246090     
 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  -8.942916         0.130484          1010.997082  15.216238            944.094994    -0.00000043   down        1.370e-08              
1500/1  -8.865305         0.193571          1499.802345  15.482299            998.613565    0.00000010    up          2.490e-08              
2000/1  -8.786276         0.257324          1993.765565  15.716193            4712.976087   -0.00000114   down        2.140e-07              
2800/1  -8.627163         0.361803          2803.280455  16.457787            -3351.225658  -0.00000366   down        8.000e-07              
2800/2  -8.628412         0.363260          2814.563170  16.346518            2162.001277   -0.00000406   down        6.100e-07              
2800/3  -8.633372         0.363323          2815.054375  16.377993            -957.740547   -0.00000494   down        8.090e-07              
2800/4  -8.635503         0.361333          2799.637620  16.297121            1666.302929   -0.00000304   down        2.880e-07              
3200/1  -8.342700         0.411192          3185.948030  18.203126            15779.545410  0.00000886    up          4.850e-05              
3200/2  -8.343004         0.413027          3200.161845  18.278374            18338.797865  0.00000754    up          4.030e-05              
3200/3  -8.338844         0.409281          3171.138350  18.137995            15988.138015  0.00001353    up          6.940e-05              
3200/4  -8.346653         0.409631          3173.853210  18.068458            19582.724785  0.00001377    up          3.840e-05              
3600/1  -8.257466         0.459861          3563.039040  18.822594            18552.222635  0.00000749    up          8.150e-05              
500/1   -9.010563         0.064503          499.772137   14.965795            -163.060507   0.00000003    up          1.920e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.73 K
Uncertainty = 106.68 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/cost_table.out
Collected 43 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 43
Total wall time                 = 28:02:16
Total seconds                  = 100936
Total GPU hours                = 28.04
====================================
Submitted POSCAR 
La4 Zr4 O14
1.0
  -0.0000000000000000    5.4035095599999998    5.4035095599999998
   5.4035095599999998    0.0000000000000000    5.4035095599999998
   5.4035095599999998    5.4035095599999998   -0.0000000000000000
La Zr O
4 4 14
direct
   0.6250000000000000    0.6250000000000000    0.1250000000000000 La
   0.6250000000000000    0.1250000000000000    0.6250000000000000 La
   0.1250000000000000    0.6250000000000000    0.6250000000000000 La
   0.6250000000000000    0.6250000000000000    0.6250000000000000 La
   0.1250000000000000    0.1250000000000000    0.6250000000000000 Zr
   0.1250000000000000    0.6250000000000000    0.1250000000000000 Zr
   0.6250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
   0.0430924700000000    0.4569075300000000    0.0430924700000000 O
   0.7930924700000000    0.2069075300000000    0.7930924700000000 O
   0.0430924700000000    0.0430924700000000    0.4569075300000000 O
   0.4569075300000000    0.0430924700000000    0.0430924700000000 O
   0.0430924700000000    0.4569075300000000    0.4569075300000000 O
   0.4569075300000000    0.4569075300000000    0.0430924700000000 O
   0.4569075300000000    0.0430924700000000    0.4569075300000000 O
   0.2069075300000000    0.7930924700000000    0.7930924700000000 O
   0.7930924700000000    0.2069075300000000    0.2069075300000000 O
   0.2069075300000000    0.7930924700000000    0.2069075300000000 O
   0.7930924700000000    0.7930924700000000    0.2069075300000000 O
   0.2069075300000000    0.2069075300000000    0.7930924700000000 O

Returned Output Files

No output files have been received yet.