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Job 8793b9ed-2fae-4a50-a130-4418d0629c70

Job Information

Name
unnamed_structure
Space group
Fm-3m (225)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login03-1308624
Created
20260508 21:31:53
Updated
20261015 15:10:32

Melting Temperature

uMLIP: 828 +/- 40 K
PBE-corrected MT: 815 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)
0.0448892 eV/atom
4.33114 kJ/mol of atoms
5.44902e-05 eV/(atom K)
5.2575 J/(mol of atoms K)
PBE
0.0444074 eV/atom
4.28466 kJ/mol of atoms
Inherited from matched uMLIP estimate
5.2575 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)
27.8602 J/(mol of atoms K)
0.000288751 eV/(atom K)
27.8602 J/(mol of atoms K)
0.000288751 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)
by Qi-Jun Hong and previously with Axel van de Walle
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000        16.155718772729998     
   12.116789079547500        8.0778593863649988        1.0000000000000001E-015
  -8.0778593863649970        12.116789079547498        2.0000000000000000E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    16.156    14.563    14.563    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4 total:     4
Inverse Matrix is:
  -3.0650489703649778E-018   5.7136233680610250E-002  -3.8090822453740174E-002
  -3.0650489703649770E-018   3.8090822453740160E-002   5.7136233680610257E-002
   6.1897586487327773E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:  208 total:  208
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8793b9ed-2fae-4a50-a130-4418d0629c70/Al4/Dir_lammps
['Al']
elements: ['Al']
counts: [208]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 300
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 26967.644200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5700.519420
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -12189.389000
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -3374.853079
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 800 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 47056.753300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 26132.667300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7514.154790
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -6913.549451
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 230.998104
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 65551.941700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 42850.325400
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 24357.704200
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 7457.002155
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = -5741.136624
Step reduced to 0.005
New scale = 1.0350000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 86492.637800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 64651.011800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 44691.546500
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 27673.716000
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 14055.142210
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1700 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 128479.260000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 102245.203100
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 82000.887400
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 63061.097800
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 46229.128500
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 135868.058000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 111624.523900
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 88807.270500
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 69758.847200
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 52294.263500
New scale = 1.05
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 509.21103115100004 3242.2526808437224
500 1 0 1
800 0 1 1
1100 0 1 1
1400 0 1 1
1700 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 650.00000000000000 K
=== running MPFit ===
Melting temperature and std error: 653.47089597000013 3215.3604226150087
500 1 0 1
650 1 0 1
800 0 1 1
1100 0 1 1
1400 0 1 1
1700 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 650.00000000000000 K
next job: 4 MD duplicate(s) at 800.00000000000000 K
=== running MPFit ===
Melting temperature and std error: 806.05155343999991 1613.3028066168742
500 1 0 1
650 4 0 4
800 3 1 4
1100 0 1 1
1400 0 1 1
1700 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 650.00000000000000 K
next job: 4 MD duplicate(s) at 800.00000000000000 K
next job: 1 MD duplicate(s) at 950.00000000000000 K
next job: 1 MD duplicate(s) at 950.00000000000000 K
=== running MPFit ===
Melting temperature and std error: 879.81333534684029 120.83300230158746
500 1 0 1
650 4 0 4
800 3 1 4
950 0 1 1
1100 0 1 1
1400 0 1 1
1700 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 650.00000000000000 K
next job: 4 MD duplicate(s) at 800.00000000000000 K
next job: 4 MD duplicate(s) at 800.00000000000000 K
next job: 4 MD duplicate(s) at 950.00000000000000 K
next job: 4 MD duplicate(s) at 800.00000000000000 K
next job: 4 MD duplicate(s) at 950.00000000000000 K
=== running MPFit ===
Melting temperature and std error: 827.54744054487583 39.492261835920253
500 1 0 1
650 4 0 4
800 3 1 4
950 0 4 4
1100 0 1 1
1400 0 1 1
1700 0 1 1
2000 0 1 1
 current fit
           1   827.54744054487583        39.492261835920253     
 possibilities:
 current fit
           0   827.54744054487583        39.492261835920253     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 650.00000000000000 K
next job: 4 MD duplicate(s) at 800.00000000000000 K
next job: 4 MD duplicate(s) at 800.00000000000000 K
next job: 4 MD duplicate(s) at 950.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 8 MD duplicate(s) at 800.00000000000000 K

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 11
MT_LMP = 823.8026390434229
STD_LMP = 19.1832922363546
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.62519852
  PBE_energy_eV_per_atom = -3.61844718
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.56406713
  PBE_energy_eV_per_atom = -3.55779756
DH_LMP_raw_PBE = 0.06113140 eV/atom
DH_LMP_PBE = 0.04488915 eV/atom
DH_PBE = 0.04440738 eV/atom
Cp_solid_PBE = 2.88751068e-04 eV/atom/K
Cp_liquid_PBE = 2.88751068e-04 eV/atom/K
Cp_avg_PBE = 2.88751068e-04 eV/atom/K
DeltaT_PBE = 56.25 K
DH_raw_PBE = 0.06064962 eV/atom
MT_PBE = 814.96117759 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 823.8026390434229
STD_LMP = 19.1832922363546
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 
Al4
1.0
   4.0389296931824994    0.0000000000000000    0.0000000000000002
   0.0000000000000006    4.0389296931824994    0.0000000000000002
   0.0000000000000000    0.0000000000000000    4.0389296931824994
Al
4
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al0+
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Al0+
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Al0+
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Al0+

Returned Output Files

No output files have been received yet.