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Job 717215c9-f812-4032-96a3-ef23fee69df5

Job Information

Name
Al
MLP
SevenNet-Omni-i12
Space group
Fm-3m (225)
Materials Project
mp-134
Status
Completed
Worker
sc031-726093
Created
20260601 11:58:27
Updated
20261015 15:10:05

Melting Temperature

uMLIP: 937 +/- 35 K
PBE-corrected MT: 908 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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)
0.150066 eV/atom
14.4792 kJ/mol of atoms
0.000160122 eV/(atom K)
15.4494 J/(mol of atoms K)
PBE
0.145453 eV/atom
14.0341 kJ/mol of atoms
Inherited from matched uMLIP estimate
15.4494 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:
   6.5955439999999985        4.6637540000000000       -8.5678669999999997     
  -6.5955440000000038        9.3275079999999999        0.0000000000000000     
   6.5955439999999985        4.6637540000000000        8.5678629999999991     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.775    11.424    11.775    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   5.0539160306292553E-002  -5.0539172103670808E-002   5.0539183901049056E-002
   3.5736582109949004E-002   7.1473180903909875E-002   3.5736598793960926E-002
  -5.8357595503663991E-002   0.0000000000000000        5.8357595503663991E-002
In SUPER-cell, number of atoms:   96 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
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 = 15946.538020
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3010.037245
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 37901.268800
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 21148.857500
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 4704.453140
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 29648.478500
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 13994.900490
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 2629.347910
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 19955.511650
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 8946.584370
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 2234.633708
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/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 = 8288.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8259.4879501518171
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 29486.346900
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 10336.109440
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -4938.854569
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8264.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8249.9411631602179
500 1 0 1
750 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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 926.785340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 896.41 K
Uncertainty = 7564.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7583.6412123228965
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -474.191120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -452.788714
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1769.372924
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4954.628120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3673.773920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6220.290230
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -7042.800580
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -3881.529993
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/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
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 936.97 K
Uncertainty = 34.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 937.08108053966180 34.058782194645829
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   937.08108053966180        34.058782194645829     
 possibilities:
 current fit
           0   937.08108053966180        34.058782194645829     
 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  -3.477149         0.128509          999.393407   19.644928            -7291.199740   0.00000426    up          1.040e-04           P1 (1)
1000/2  -3.477768         0.127992          995.371237   19.563515            -4766.734390   0.00000472    up          6.780e-05           P1 (1)
1000/3  -3.483990         0.128476          999.138612   19.420821            -3036.881935   0.00000582    up          6.020e-05           P1 (1)
1000/4  -3.479076         0.128261          997.467246   19.547322            -5757.533810   0.00000522    up          8.080e-05           P1 (1)
1500/1  -3.380479         0.189574          1474.285580  20.848220            -3793.453820   0.00000654    up          1.690e-04           P1 (1)
2000/1  -3.312672         0.255715          1988.652445  21.831228            -2296.111546   0.00000557    up          2.710e-04           P1 (1)
500/1   -3.677792         0.064958          505.170174   17.232807            -5816.661260   0.00000076    up          1.390e-08           Pm (6)
750/1   -3.626914         0.097648          759.395627   17.530587            4009.785066    -0.00001061   down        5.510e-07           P1 (1)
875/1   -3.599299         0.115194          895.845733   18.210836            -13278.842240  -0.00001137   down        1.870e-07           P1 (1)
875/2   -3.632961         0.115279          896.504865   17.278198            11749.628645   -0.00000733   down        2.260e-08           P1 (1)
875/3   -3.629883         0.113339          881.421426   17.299117            11937.153905   -0.00000726   down        2.770e-07           P1 (1)
875/4   -3.631446         0.113858          885.458375   17.307863            11001.819125   -0.00000571   down        3.250e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/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
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 937.20 K
Uncertainty = 34.08 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/cost_table.out
Collected 35 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 35
Total wall time                 = 22:29:13
Total seconds                  = 80953
Total GPU hours                = 22.49
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 937.2007961040798
STD_LMP = 34.08219707425105
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.62873332
  PBE_energy_eV_per_atom = -3.62003517
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.47866703
  PBE_energy_eV_per_atom = -3.47458196
DH_LMP_raw_PBE = 0.15006629 eV/atom
DH_LMP_PBE = 0.15006629 eV/atom
DH_PBE = 0.14545321 eV/atom
DH_raw_PBE = 0.14545321 eV/atom
MT_PBE = 908.39099035 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 937.2007961040798
STD_LMP = 34.08219707425105
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
1.0
   2.4733290000000001    0.0000000000000000    1.4279770000000001
   0.8244429999999990    2.3318770000000000    1.4279770000000001
   0.0000000000000000    0.0000000000000000    2.8559549999999998
Al
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.