| 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:
-7.3447990000000001 -7.9330369999999997 1.5117130000000003
5.4240290000000000 -7.9330309999999997 -5.1779539999999997
6.9695330000000002 -3.9656660000000001 8.1260240000000010
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.916 10.916 11.416 77.400 93.425 82.639
In UNIT-cell, number of atoms: 4 6 total: 10
Inverse Matrix is:
-6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002
-6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002
2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002
In SUPER-cell, number of atoms: 60 90 total: 150
POSCAR_STRCT atoms = 150
Accepted radius = 11 with 150 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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 = 1802.560076
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 = 31188.2844
Pressure trial 2: scale=1.01
Pressure = -25391.7711
Pressure trial 3: scale=1.0050000000000001
Pressure = 1762.499636
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=1.0050000000000001
Pressure = 38822.6983
Pressure trial 2: scale=1.0150000000000001
Pressure = -13389.54517
Pressure trial 3: scale=1.0100000000000002
Pressure = 25030.6856
Pressure trial 4: scale=1.0125000000000002
Pressure = -1478.23534
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=1.0125000000000002
Pressure = 101844.8365
Pressure trial 2: scale=1.0225000000000002
Pressure = 33513.1656
Pressure trial 3: scale=1.0325000000000002
Pressure = 39904.5511
Pressure trial 4: scale=1.0425000000000002
Pressure = 15580.0049
Pressure trial 5: scale=1.0525000000000002
Pressure = -6701.28107
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6600.9443697580737
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0525000000000002
Pressure = 59825.6962
Pressure trial 2: scale=1.0625000000000002
Pressure = 32799.1328
Pressure trial 3: scale=1.0725000000000002
Pressure = 32085.9698
Pressure trial 4: scale=1.0825000000000002
Pressure = 7079.0443
Pressure trial 5: scale=1.0925000000000002
Pressure = 18563.31304
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10808.654292986243
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0525000000000002
Pressure = 20273.1658
Pressure trial 2: scale=1.0625000000000002
Pressure = 8831.40409
Pressure trial 3: scale=1.0725000000000002
Pressure = 6539.53999
Pressure trial 4: scale=1.0825000000000002
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 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: 2050.4090095999995 10813.013890955555
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0525000000000002
Pressure = 29316.7014
Pressure trial 2: scale=1.0625000000000002
Pressure = 17343.1657
Pressure trial 3: scale=1.0725000000000002
Pressure = 4583.72188
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
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: 2049.8939384000000 10841.696147676730
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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=1.0525000000000002
Pressure = 21669.4669
Pressure trial 2: scale=1.0625000000000002
Pressure = -21945.734744
Pressure trial 3: scale=1.0575000000000003
Pressure = -647.63893
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0575000000000003
Pressure = -1102.99749
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/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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: 2/1 usable completed; 2 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 2/1 usable completed; 2 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2034.0722972999999 10739.318484710037
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0575000000000003
Pressure = -13607.026392
Pressure trial 2: scale=1.0525000000000004
Pressure = -15476.201136
Pressure trial 3: scale=1.0475000000000005
Pressure = 18216.0549
Pressure trial 4: scale=1.0500000000000005
Pressure = 15085.4513
Pressure trial 5: scale=1.0525000000000004
Pressure = -690.6237
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0525000000000004
Pressure = 859.0104
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0725000000000002
Pressure = 12714.63129
Pressure trial 2: scale=1.0825000000000002
Pressure = -4436.35143
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0825000000000002
Pressure = 1174.6553
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/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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: 4/1 usable completed; 4 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2029.2887159693000 4227.2188115262943
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 2 2
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0825000000000002
Pressure = -16677.909874
Pressure trial 2: scale=1.0775000000000003
Pressure = -3057.037562
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0775000000000003
Pressure = 9080.2204
Pressure trial 2: scale=1.0875000000000004
Pressure = -5691.97427
Pressure trial 3: scale=1.0825000000000005
Pressure = -9628.8604
Pressure trial 4: scale=1.0775000000000006
Pressure = -2882.547
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 2400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
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: 2197.6849581456281 107.96215031400283
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.6849581456281 107.96215031400283
possibilities:
current fit
0 2197.6849581456281 107.96215031400283
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2200, 2200, 4
Adaptive temp step = 100
2200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/1, step_param=1000
Pressure trial 1: scale=1.0525000000000004
Pressure = 24091.581
Pressure trial 2: scale=1.0625000000000004
Pressure = 27287.7027
Pressure trial 3: scale=1.0725000000000005
Pressure = 4742.41691
Production: at most 8 blocks of 10000 steps, including the first
Al4 O6 1.0 4.2567729999999999 0.0003410000000000 2.9480670000000000 1.5445100000000000 3.9666869999999999 2.9480659999999999 0.0004970000000000 0.0003390000000000 5.1779560000000000 Al O 4 6 direct 0.6479040000000000 0.6479030000000000 0.6479030000000000 Al 0.8520970000000000 0.8520970000000000 0.8520970000000000 Al 0.1479040000000000 0.1479030000000000 0.1479030000000000 Al 0.3520970000000000 0.3520960000000000 0.3520960000000000 Al 0.4438550000000000 0.0561450000000000 0.7500010000000000 O 0.9438550000000000 0.2500010000000000 0.5561450000000000 O 0.0561440000000000 0.7500000000000000 0.4438550000000000 O 0.7500010000000000 0.4438560000000000 0.0561440000000000 O 0.2500000000000000 0.5561440000000000 0.9438550000000000 O 0.5561440000000000 0.9438560000000000 0.2499990000000000 O
No output files have been received yet.