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Job 45a63d0d-e119-4afc-b7b5-27199ab59a94

Job Information

Name
In2Bi
MLP
mace-mpa-0-medium
Space group
P6_3/mmc (194)
Materials Project
unnamed_structure
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1728717
Created
20260519 12:46:00
Updated
20261015 15:09:27

Melting Temperature

uMLIP: 474 +/- 33 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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -13.016881980000001     
   11.118382960000000        9.6288047200000015        0.0000000000000000     
   11.118382960000000       -9.6288047200000015        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.017    14.708    14.708    81.787    90.000    90.000
In UNIT-cell, number of atoms:    4    2 total:     6
Inverse Matrix is:
   0.0000000000000000        4.4970568274075709E-002   4.4970568274075709E-002
   0.0000000000000000        5.1927525226620225E-002  -5.1927525226620225E-002
  -7.6823313104971383E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   64   32 total:   96
====================================================================================================
/projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps
['In', 'Bi']
elements: ['In', 'Bi']
counts: [64, 32]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 15468.848400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5784.594950
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -2062.054328
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 13008.014330
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5723.374990
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 30.033463
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 11345.942484
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 5162.169890
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -191.024520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9482.719120
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5438.976600
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 1779.849020
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 2289.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2288.4793573132110
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -9079.625370
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5440.653320
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1500.227370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 252.43 K
Uncertainty = 2087.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2088.3178787600800
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -5718.178750
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -1951.464716
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 377.56 K
Uncertainty = 1737.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1734.8041292064174
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2619.689258
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -1903.990790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2611.615900
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1641.937540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1848.585812
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1652.988555
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        4 |        0 |        4
     500 |        1 |        3 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 621.06 K
Uncertainty = 442.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 620.52218468368346 442.60935128964184
250 1 0 1
375 4 0 4
500 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6534.683210
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -505.049277
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        4 |        0 |        4
     500 |        1 |        3 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 488.52 K
Uncertainty = 64.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 488.45418938668666 63.943268948970974
250 1 0 1
375 4 0 4
500 1 3 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
625, 625, 1
Adaptive temp step = 100
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2871.318937
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        4 |        0 |        4
     500 |        1 |        3 |        4
     625 |        0 |        1 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 479.58 K
Uncertainty = 43.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 479.58775568400904 43.197346035582214
250 1 0 1
375 4 0 4
500 1 3 4
625 0 1 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
625, 625, 4
Adaptive temp step = 100
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2404.819151
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2328.039919
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1640.370924
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
625, 625, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        4 |        0 |        4
     500 |        1 |        3 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 473.96 K
Uncertainty = 32.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 473.94684883349674 32.153020666771582
250 1 0 1
375 4 0 4
500 1 3 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   473.94684883349674        32.153020666771582     
 possibilities:
 current fit
           0   473.94684883349674        32.153020666771582     
 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  -2.900015         0.128166          996.727585   35.857666            -2054.498518  0.00000399    up          1.050e-04              
1500/1  -2.845182         0.191803          1491.621665  38.136096            -1137.267973  0.00000478    up          1.830e-04              
2000/1  -2.787891         0.257489          2002.453600  40.514033            1554.026658   0.00000627    up          1.310e-04              
250/1   -3.065776         0.032231          250.655890   30.338608            593.616164    0.00000005    up          1.320e-07              
375/1   -3.044000         0.048028          373.505838   30.910435            -588.740880   0.00000038    up          1.780e-06              
375/2   -3.045531         0.048682          378.588872   30.927846            -784.361042   -0.00000029   down        9.650e-07              
375/3   -3.045502         0.048272          375.404948   30.955530            -877.221442   0.00000028    up          7.700e-07              
375/4   -3.044972         0.048059          373.748853   30.974449            -995.398071   0.00000062    up          3.520e-07              
500/1   -2.995613         0.062750          487.997056   32.171700            63.048614     0.00000443    up          1.600e-05              
500/2   -2.992453         0.063533          494.083728   32.514532            -1254.949187  0.00000467    up          2.150e-05              
500/3   -3.000702         0.063563          494.317376   32.293228            -1463.433640  0.00000254    up          7.270e-08              
500/4   -2.995466         0.063595          494.571595   32.361091            -838.444759   0.00000343    up          1.700e-05              
625/1   -2.961122         0.079896          621.337044   33.544679            -1776.706777  0.00000239    up          3.050e-05              
625/2   -2.961332         0.080379          625.095747   33.588439            -1984.577943  0.00000226    up          4.030e-05              
625/3   -2.960135         0.080088          622.829205   33.712037            -2405.299559  0.00000217    up          4.960e-05              
625/4   -2.961655         0.080346          624.835146   33.390708            -571.443485   0.00000190    up          5.060e-05              
750/1   -2.937767         0.096440          749.997280   34.566778            -2769.037558  0.00000326    up          6.410e-05              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        4 |        0 |        4
     500 |        1 |        3 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 473.95 K
Uncertainty = 32.23 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 46
Total wall time                 = 21:59:30
Total seconds                  = 79170
Total GPU hours                = 21.99
====================================
Submitted POSCAR 
In4 Bi2
1.0
   2.7795957400000000   -4.8144023599999999   -0.0000000000000000
   2.7795957400000000    4.8144023599999999   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.5084409900000004
In Bi
4 2
direct
  -0.0000000000000000    0.0000000000000000    0.5000000000000000 In
   0.0000000000000000    0.0000000000000000    0.0000000000000000 In
   0.3333330000000000    0.6666670000000000    0.7500000000000000 In
   0.6666670000000000    0.3333330000000000    0.2500000000000000 In
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Bi
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Bi

Returned Output Files

No output files have been received yet.