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Job 34ff7364-14ff-411d-8495-9b5788bc64ad

Job Information

Name
AlFe
MLP
Allegro-OAM-L
Space group
Pm-3m (221)
Materials Project
mp-2658
Status
Completed
Worker
sc022-1815649
Created
20260615 12:02:25
Updated
20261015 15:09:21

Melting Temperature

uMLIP: 2320 +/- 113 K
PBE-corrected MT: 2363 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
Expt Correction: 1927 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)
0.143533 eV/atom
13.8489 kJ/mol of atoms
6.19109e-05 eV/(atom K)
5.97349 J/(mol of atoms K)
PBE
0.14632 eV/atom
14.1177 kJ/mol of atoms
Inherited from matched uMLIP estimate
5.97349 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:
   0.0000000000000000        0.0000000000000000       -11.382023999999999     
   0.0000000000000000        11.382023999999999        0.0000000000000000     
   11.382023999999999        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.382    11.382    11.382    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.7857836180981530E-002
   0.0000000000000000        8.7857836180981530E-002  -0.0000000000000000     
  -8.7857836180981530E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   64   64 total:  128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps
['Al', 'Fe']
elements: ['Al', 'Fe']
counts: [64, 64]
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 = 13776.523100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -20470.839400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4199.430540
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 26016.181300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -6836.034440
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 8452.453710
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 525.980111
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 = 37047.462400
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 8832.561910
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -15717.000280
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -3673.086120
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 22576.288700
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 876.067540
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 = 6627.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6636.9933974404057
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 42988.822800
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 20385.306800
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 8414.320440
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = -8781.877473
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = -2948.110130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 = 10807.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.287862617806
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 21246.241900
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 1909.187608
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 = 10882.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10881.203469111078
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 2911.006810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 1329.388510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -3340.614399
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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3180.204321
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 4293.527370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 847.741682
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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
    2000 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2373.13 K
Uncertainty = 9564.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9603.9873744983033
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 6496.183830
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -4622.184660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -743.673050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -11197.271696
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -3399.643600
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2319.27 K
Uncertainty = 112.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2319.6485184782605 112.64046996731929
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2319.6485184782605        112.64046996731929     
 possibilities:
 current fit
           0   2319.6485184782605        112.64046996731929     
 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  -6.281120         0.129525          1005.979760  12.496833            -142.800374   -0.00000082   down        1.950e-08           P1 (1)
1500/1  -6.192376         0.193691          1504.333655  13.008115            -211.403749   0.00000013    up          3.220e-08           P1 (1)
2000/1  -6.078787         0.257424          1999.331355  13.768469            -5781.478834  0.00000384    up          3.940e-08                 
2000/2  -6.079075         0.257396          1999.112100  13.774623            -6061.515060  0.00000408    up          1.000e-07           P1 (1)
2000/3  -6.079745         0.259256          2013.553385  13.779512            -5940.489335  0.00000306    up          4.870e-08           P1 (1)
2000/4  -6.078571         0.258598          2008.444170  13.759095            -3848.943931  0.00000424    up          1.160e-07           P1 (1)
2400/1  -5.924369         0.303529          2357.411490  14.466866            14322.903275  0.00001788    up          1.150e-05           P1 (1)
2400/2  -5.934545         0.297678          2311.969780  14.416448            13152.458399  0.00001738    up          7.420e-06           P1 (1)
2400/3  -5.885028         0.299025          2322.426465  14.538148            27418.606390  0.00002670    up          2.300e-05           P1 (1)
2400/4  -5.948570         0.305162          2370.097410  14.457214            4407.677941   0.00001269    up          2.050e-06           P1 (1)
2800/1  -5.693234         0.358765          2786.407380  16.233489            1643.627127   0.00001770    up          1.190e-04           P1 (1)
2800/2  -5.680367         0.355085          2757.831195  16.319340            966.492478    0.00001455    up          1.400e-04           P1 (1)
2800/3  -5.677849         0.356673          2770.165370  16.360254            108.752702    0.00001464    up          1.600e-04           P1 (1)
2800/4  -5.681118         0.353296          2743.935265  16.260536            3260.204165   0.00001729    up          1.450e-04           P1 (1)
500/1   -6.355247         0.064463          500.661651   12.107365            842.687808    -0.00000005   down        4.150e-10           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2318.39 K
Uncertainty = 112.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 46
Total wall time                 = 11:21:56
Total seconds                  = 40916
Total GPU hours                = 11.37
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 4
MT_LMP = 2318.38876413511
STD_LMP = 112.15953559155814
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.06950182
  PBE_energy_eV_per_atom = -5.97318670
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.92596836
  PBE_energy_eV_per_atom = -5.82686689
DH_LMP_raw_PBE = 0.14353346 eV/atom
DH_LMP_PBE = 0.14353346 eV/atom
DH_PBE = 0.14631980 eV/atom
DH_raw_PBE = 0.14631980 eV/atom
MT_PBE = 2363.39439787 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2318.38876413511
STD_LMP = 112.15953559155814
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
Submitted POSCAR 
Al1 Fe1
1.0
   2.8455059999999999    0.0000000000000000    0.0000000000000000
   0.0000000000000000    2.8455059999999999    0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.8455059999999999
Al Fe
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Fe

Returned Output Files

No output files have been received yet.