| 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.
| 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.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| — | — | — |
=======================================================================================================
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 -10.569342870000000
0.0000000000000000 10.569345869999999 0.0000000000000000
10.568803800000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.569 10.569 10.569 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 3 total: 4
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002
0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000
-9.4613261420291125E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 27 81 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/704b67d4-1264-4c90-919c-a827463d40d3/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 2702.398425
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 43451.143
Pressure trial 2: scale=1.01
Pressure = -4542.96751
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.01
Pressure = 60774.7345
Pressure trial 2: scale=1.02
Pressure = 14063.048007
Pressure trial 3: scale=1.03
Pressure = -19181.5302
Pressure trial 4: scale=1.0250000000000001
Pressure = -6874.425648
Pressure trial 5: scale=1.0200000000000002
Pressure = 18405.29626
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0200000000000002
Pressure = 58142.4501
Pressure trial 2: scale=1.0300000000000002
Pressure = 12194.74742
Pressure trial 3: scale=1.0400000000000003
Pressure = -16238.54592
Pressure trial 4: scale=1.0350000000000004
Pressure = -9002.54627
Pressure trial 5: scale=1.0300000000000005
Pressure = 16995.36007
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7258.7554651995069
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0300000000000005
Pressure = -4815.03416
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6978.3830481897476
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0300000000000005
Pressure = 9377.28622
Pressure trial 2: scale=1.0400000000000005
Pressure = -29564.9882
Pressure trial 3: scale=1.0350000000000006
Pressure = -7441.42316
Pressure trial 4: scale=1.0300000000000007
Pressure = 9705.04103
Pressure trial 5: scale=1.0325000000000006
Pressure = -1145.97128
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6705.0885998852236
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.0325000000000006
Pressure = 7598.984835
Pressure trial 2: scale=1.0425000000000006
Pressure = -23337.3315
Pressure trial 3: scale=1.0375000000000008
Pressure = -16740.80033
Pressure trial 4: scale=1.0325000000000009
Pressure = 1454.077915
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0325000000000009
Pressure = 3900.829886
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0325000000000009
Pressure = 4973.814279
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0300000000000005
Pressure = 15914.17777
Pressure trial 2: scale=1.0400000000000005
Pressure = -11681.72622
Pressure trial 3: scale=1.0350000000000006
Pressure = 8284.86885
Pressure trial 4: scale=1.0375000000000005
Pressure = -11898.484469
Pressure trial 5: scale=1.0362500000000006
Pressure = -4308.282215
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0362500000000006
Pressure = 4416.98506
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0362500000000006
Pressure = 1288.67508
Production: at most 8 blocks of 10000 steps, including the first
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/704b67d4-1264-4c90-919c-a827463d40d3/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 3/1 usable completed; 3 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1943.7215665041906 53.051464299343699
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 0 3 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0362500000000006
Pressure = -2693.468043
Production: at most 8 blocks of 10000 steps, including the first
Al1 Ni3 1.0 3.5229346000000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.5231152899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5231142900000001 Al Ni 1 3 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.0000000000000000 0.5000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.0000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.5000000000000000 0.0000000000000000 Ni
No output files have been received yet.