| 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:
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
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/87796b42-3b6f-4542-840c-aa679d3124e6/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 25261.456
Pressure trial 2: scale=1.01
Pressure = 6626.43793
Pressure trial 3: scale=1.02
Pressure = -10716.64516
Pressure trial 4: scale=1.0150000000000001
Pressure = -3019.467459
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=1.0150000000000001
Pressure = 32669.668
Pressure trial 2: scale=1.0250000000000001
Pressure = 12299.00244
Pressure trial 3: scale=1.0350000000000001
Pressure = 1200.03221
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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=1.0350000000000001
Pressure = 21010.214343
Pressure trial 2: scale=1.0450000000000002
Pressure = 10452.46661
Pressure trial 3: scale=1.0550000000000002
Pressure = 3982.11101
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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=1.0550000000000002
Pressure = 19356.25727
Pressure trial 2: scale=1.0650000000000002
Pressure = 12066.455308
Pressure trial 3: scale=1.0750000000000002
Pressure = 2399.29848
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
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: {'liquid': 3, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8270.7019148906984
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 13462.45344
Pressure trial 2: scale=1.0250000000000001
Pressure = -1669.015021
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'liquid': 3, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8257.9137250490294
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.0250000000000001
Pressure = 7775.96675
Pressure trial 2: scale=1.0350000000000001
Pressure = -5637.99121
Pressure trial 3: scale=1.0300000000000002
Pressure = 740.729468
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 875/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'liquid': 3, 'solid': 2, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 872.71594900000002 3495.5771759253207
500 1 0 1
750 1 0 1
875 0.5 0.5 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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.0250000000000001
Pressure = 1361.20624
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.0250000000000001
Pressure = 24.004394
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.0250000000000001
Pressure = -655.57334
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.0300000000000002
Pressure = 767.96369
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 875/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 874.88938658000006 2324.8782830119048
500 1 0 1
750 4 0 4
875 1 1 2
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
875, 875, 4
Adaptive temp step = 100
875 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.0300000000000002
Pressure = 1288.993951
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/87796b42-3b6f-4542-840c-aa679d3124e6/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 758.13262199999997 2788.3561203388795
500 1 0 1
750 4 0 4
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.0250000000000001
Pressure = 8633.70789
Pressure trial 2: scale=1.0350000000000001
Pressure = -5852.74301
Pressure trial 3: scale=1.0300000000000002
Pressure = 1038.121479
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
875, 875, 1
Adaptive temp step = 100
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 887.32835499999999 2708.6891759182063
500 1 0 1
750 4 0 4
875 1 0 1
1000 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
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.0300000000000002
Pressure = 1242.459717
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.0300000000000002
Pressure = 1960.660356
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = -4283.04197
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.0350000000000001
Pressure = -2951.190714
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.0350000000000001
Pressure = 1195.101416
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.0350000000000001
Pressure = 2202.418458
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 906.97139139311912 56.345751362264863
500 1 0 1
750 4 0 4
875 3 1 4
1000 0 4 4
current fit
1 906.97139139311912 56.345751362264863
possibilities:
current fit
0 906.97139139311912 56.345751362264863
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 937.50000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
937, 937, 4
Adaptive temp step = 100
937 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/1, step_param=1000
Pressure trial 1: scale=1.0300000000000002
Pressure = 3106.959113
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
937 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/2, step_param=1100
Pressure trial 1: scale=1.0300000000000002
Pressure = 2597.178249
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
937 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/3, step_param=1200
Pressure trial 1: scale=1.0300000000000002
Pressure = 2359.449661
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
937 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = 1706.296279
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
937 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 8
Adaptive temp step = 100
875 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/5, step_param=1400
Pressure trial 1: scale=1.0300000000000002
Pressure = 283.083742
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/6, step_param=1500
Pressure trial 1: scale=1.0300000000000002
Pressure = -2790.430216
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/7, step_param=1600
Pressure trial 1: scale=1.0300000000000002
Pressure = 3641.93398
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/8, step_param=1700
Pressure trial 1: scale=1.0300000000000002
Pressure = -2386.681683
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'liquid': 11, 'solid': 10}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
ERROR: Invalid target: 937.50000000000000 4
NEEDS REVIEW: Usable trajectory targets were not met after the scheduler returned.
Do not wait on capped trajectories or refit unchanged results.
Stopped: UpdateJob failed (exit 1).
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 906.9713913931191
STD_LMP = 56.34575136226486
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 906.9713913931191
STD_LMP = 56.34575136226486
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Job lease expired while running. Marked failed and abandoned.
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
No output files have been received yet.