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Job 33d9496a-6cfa-47e5-8248-4dfa7c9bce85

Job Information

Name
Ag3Sn
MLP
mace-mpa-0-medium
Space group
Pmmn (59)
Materials Project
mp-aaaaaaxn
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-4128214
Created
20260803 13:28:33
Updated
20261015 15:09:20

Melting Temperature

uMLIP: 725 +/- 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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000        12.112850600000000     
   4.7745809899999996        10.430885540000000        0.0000000000000000     
  -9.5491619799999992        5.2154427700000001        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.113    11.472    10.881    85.953    90.000    90.000
In UNIT-cell, number of atoms:    6    2 total:     8
Inverse Matrix is:
   0.0000000000000000        4.1888492502040485E-002  -8.3776985004080970E-002
  -0.0000000000000000        7.6695309993786015E-002   3.8347654996893007E-002
   8.2556949889235828E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60   20 total:   80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps
['Ag', 'Sn']
elements: ['Ag', 'Sn']
counts: [60, 20]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 24857.560000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7977.353720
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -6759.400260
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 146.182767
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 40030.038800
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 23906.201000
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 11440.062370
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 368.559262
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 21448.919900
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 10390.132777
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 1893.420064
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 18308.511540
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = 9205.859940
New scale = 1.0850000000000002
==============================
Iteration 3
Current scale = 1.0850000000000002
Pressure = 1874.016540
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8273.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8278.8828471893794
500 1 0 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 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 25234.130600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 9217.826264
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -3054.095297
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/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
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 506.77 K
Uncertainty = 3020.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3022.4538880118380
500 1 0 1
750 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -12732.947000
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -7575.829910
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -1738.673672
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/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
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        1 |        0 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 635.44 K
Uncertainty = 2996.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 2997.9605295228343
500 1 0 1
625 1 0 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2949.716555
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2660.210979
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -1693.747798
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3911.766304
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4116.826757
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3554.843613
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/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
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        4 |        0 |        4
     750 |        1 |        3 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 752.08 K
Uncertainty = 100.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 751.37137094903483 99.430613303123081
500 1 0 1
625 4 0 4
750 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 2602.216559
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/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
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        4 |        0 |        4
     750 |        1 |        3 |        4
     875 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 731.92 K
Uncertainty = 49.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 731.87646810037916 49.770417563606308
500 1 0 1
625 4 0 4
750 1 3 4
875 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 6805.304510
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -4784.827604
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -4600.801142
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -7637.404380
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -1662.702791
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        4 |        0 |        4
     750 |        1 |        3 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 724.53 K
Uncertainty = 32.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 724.56209661958258 32.829552103081404
500 1 0 1
625 4 0 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   724.56209661958258        32.829552103081404     
 possibilities:
 current fit
           0   724.56209661958258        32.829552103081404     
 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  -2.896330         0.128760          1002.397291  23.443917            -3653.996261  0.00000526    up          3.460e-05              
1500/1  -2.807171         0.192739          1500.473935  25.178405            -2600.146571  0.00000462    up          4.970e-05              
2000/1  -2.745620         0.257567          2005.156295  26.506115            -2463.480190  0.00000620    up          1.120e-04              
500/1   -3.073590         0.063738          496.198874   20.419096            -611.039269   0.00000050    up          1.000e-07              
625/1   -3.052446         0.080130          623.808266   20.671308            893.959952    -0.00000030   down        4.150e-08              
625/2   -3.054165         0.079449          618.508828   20.684082            -193.034656   0.00000023    up          2.170e-08              
625/3   -3.051986         0.078969          614.774368   20.682078            613.348491    -0.00000002   down        4.650e-08              
625/4   -3.053099         0.080883          629.674448   20.585594            3151.604375   -0.00000282   down        7.020e-08              
750/1   -2.986109         0.097013          755.247476   21.740319            -244.770394   0.00000066    up          5.370e-06              
750/2   -2.988095         0.097147          756.289488   21.829323            -2757.664415  0.00000076    up          4.620e-06              
750/3   -2.995387         0.097739          760.893574   21.692380            -3192.510979  -0.00000222   down        6.610e-07              
750/4   -2.966823         0.095033          739.827781   22.116594            -180.244623   0.00000272    up          1.070e-05              
875/1   -2.923252         0.112017          872.051879   22.982475            -3343.978102  0.00000560    up          2.070e-05              
875/2   -2.926557         0.111767          870.102193   22.898722            -1971.819045  0.00000464    up          3.250e-05              
875/3   -2.926878         0.112404          875.065953   22.809564            -869.755365   0.00000413    up          3.220e-05              
875/4   -2.917531         0.110785          862.460955   23.050355            -3549.311557  0.00000506    up          2.820e-05              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        4 |        0 |        4
     750 |        1 |        3 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 724.54 K
Uncertainty = 32.72 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 48
Total wall time                 = 21:25:57
Total seconds                  = 77157
Total GPU hours                = 21.43
====================================
Submitted POSCAR 
Ag6 Sn2
1.0
   4.7745809899999996    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.2154427700000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.0564252999999999
Ag Sn
6 2
direct
   0.7500000000000000    0.3245419800000000    0.2500000000000000 Ag
   0.2500000000000000    0.6754580200000000    0.7500000000000000 Ag
   0.2500000000000000    0.1644966100000000    0.5013719000000000 Ag
   0.7500000000000000    0.8355033900000000    0.4986281000000000 Ag
   0.2500000000000000    0.1644966100000000    0.9986281000000000 Ag
   0.7500000000000000    0.8355033900000000    0.0013719000000000 Ag
   0.2500000000000000    0.6696149600000000    0.2500000000000000 Sn
   0.7500000000000000    0.3303850400000000    0.7500000000000000 Sn

Returned Output Files

No output files have been received yet.