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Job 454f6aa0-9dfe-42c7-9ff1-f7bac6846ede

Job Information

Name
Al
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-134
Status
Completed
Worker
sol-login02-3752006
Created
20260514 21:32:31
Updated
20261015 15:09:27

Melting Temperature

uMLIP: 937 +/- 35 K
PBE-corrected MT: 892 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
Expt Correction: 1019 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)
0.116938 eV/atom
11.2828 kJ/mol of atoms
0.000124782 eV/(atom K)
12.0397 J/(mol of atoms K)
PBE
0.111318 eV/atom
10.7406 kJ/mol of atoms
Inherited from matched uMLIP estimate
12.0397 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       -14.279774999999999     
  -6.2172489379008766E-015   13.991261999999999       -2.0000000002795559E-006
   14.839974000000002        0.0000000000000000       -2.9999999995311555E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.280    13.991    14.840    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -1.4156853898824726E-008   0.0000000000000000        6.7385562804894397E-002
  -1.0010407154720620E-008   7.1473180903909889E-002   2.9943890606764600E-017
  -7.0029114604396786E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:  180 total:  180
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [180]
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 = 20195.139410
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2307.693046
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 36433.239000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 20367.388000
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 4589.937600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 28317.942200
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 14165.968480
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 3550.408330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 19205.390530
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 8750.551380
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 422.909220
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/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 = 8276.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8279.0386008198639
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
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 24769.109800
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 7605.721150
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -7709.766490
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -292.916394
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/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 = 8263.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8240.3572914241413
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
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5895.441904
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -7298.452140
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -682.184499
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/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 = 7549.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7549.2394345130770
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
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1863.798384
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3218.416485
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1136.501008
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5990.661010
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -6719.985730
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -477.056475
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -852.710953
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -526.803783
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/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          = 937.01 K
Uncertainty = 34.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 936.99033047634134 34.132112403739860
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   936.99033047634134        34.132112403739860     
 possibilities:
 current fit
           0   936.99033047634134        34.132112403739860     
 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  -3.488293         0.127734          990.946862   19.389055            -4094.264140  0.00000565    up          6.280e-05           P1 (1)
1000/2  -3.518387         0.126981          985.105236   18.715796            5408.790200   0.00000450    up          2.900e-05           P1 (1)
1000/3  -3.488718         0.128470          996.659020   19.400355            -4843.052405  0.00000330    up          5.670e-05           P1 (1)
1000/4  -3.485273         0.128719          998.591090   19.431688            -4436.138840  0.00000430    up          5.900e-05           P1 (1)
1500/1  -3.398189         0.192763          1495.430540  20.660492            -6221.065910  0.00000445    up          1.480e-04           P1 (1)
2000/1  -3.322723         0.254056          1970.937755  21.526049            -651.523928   0.00000522    up          2.350e-04           P1 (1)
500/1   -3.681947         0.064571          500.933722   17.133691            -3169.791368  0.00000055    up          4.500e-08           P1 (1)
750/1   -3.649464         0.097566          756.904932   17.157376            9113.684785   -0.00000614   down        3.440e-08           P1 (1)
875/1   -3.613717         0.113106          877.462349   17.618600            5052.223169   -0.00000742   down        7.440e-07           P1 (1)
875/2   -3.624636         0.113911          883.705118   17.524413            4171.503602   -0.00000739   down        7.840e-08           P1 (1)
875/3   -3.600012         0.114796          890.573149   18.113920            -8762.849805  -0.00000883   down        2.170e-06           P1 (1)
875/4   -3.600445         0.114412          887.593557   18.098246            -8340.085820  -0.00000791   down        2.800e-06           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/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          = 937.14 K
Uncertainty = 34.17 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/cost_table.out
Collected 38 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 38
Total wall time                 = 18:06:57
Total seconds                  = 65217
Total GPU hours                = 18.12
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 7
MT_LMP = 937.1351551462074
STD_LMP = 34.17483900184867
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.61500667
  PBE_energy_eV_per_atom = -3.59523329
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.49806861
  PBE_energy_eV_per_atom = -3.48391494
DH_LMP_raw_PBE = 0.11693806 eV/atom
DH_LMP_PBE = 0.11693806 eV/atom
DH_PBE = 0.11131835 eV/atom
DH_raw_PBE = 0.11131835 eV/atom
MT_PBE = 892.09914451 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 937.1351551462074
STD_LMP = 34.17483900184867
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.