Melting Temperature Fit
Download MPFit Figure
| 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] |
|---|---|---|
| 14.8122 ± 0.0878 | 14.8945 ± 0.0952 | 0.0823407 ± 0.105 |
=======================================================================================================
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:
-7.0311820000000003 0.0000000000000000 -7.5729579999999999
-7.0311820000000003 0.0000000000000000 7.5729579999999999
0.0000000000000000 12.178364000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.334 10.334 12.178 90.000 90.000 94.249
In UNIT-cell, number of atoms: 18 6 total: 24
Inverse Matrix is:
-7.1111798841219029E-002 -7.1111798841219029E-002 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.2112835517151567E-002
-6.6024398920474681E-002 6.6024398920474681E-002 0.0000000000000000
In SUPER-cell, number of atoms: 72 24 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/3568f8b3-5985-45eb-a2ba-1dda76b2cdeb/Cu18As6/Dir_lammps
['Cu', 'As']
elements: ['Cu', 'As']
counts: [72, 24]
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 = 34200.7771
Pressure trial 2: scale=1.01
Pressure = 7015.79352
Pressure trial 3: scale=1.02
Pressure = -14355.85616
Pressure trial 4: scale=1.0150000000000001
Pressure = -4809.49309
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 = 26182.9765
Pressure trial 2: scale=1.0250000000000001
Pressure = 4469.64725
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
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3498.6237636321125
500 1 0 1
1000 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 = 9121.581703
Pressure trial 2: scale=1.0250000000000001
Pressure = -12055.3788
Pressure trial 3: scale=1.0200000000000002
Pressure = -3620.811921
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: 750/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 1, '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: 751.61731499999996 3477.0467007511452
500 1 0 1
750 0.5 0.5 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/1, step_param=1000
Pressure trial 1: scale=1.0200000000000002
Pressure = -6722.6162
Pressure trial 2: scale=1.0150000000000003
Pressure = 3042.128115
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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=1.0200000000000002
Pressure = 11394.264
Pressure trial 2: scale=1.0300000000000002
Pressure = -8211.35936
Pressure trial 3: scale=1.0250000000000004
Pressure = 2597.20602
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 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': 2, 'solid': 2, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 750.09407099999999 3473.0403228159480
500 1 0 1
625 1 0 1
750 0.5 0.5 1
875 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/2, step_param=1100
Pressure trial 1: scale=1.0150000000000003
Pressure = 3299.909149
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/3, step_param=1200
Pressure trial 1: scale=1.0150000000000003
Pressure = 5438.32787
Pressure trial 2: scale=1.0250000000000004
Pressure = -16883.2484
Pressure trial 3: scale=1.0200000000000005
Pressure = -6828.72188
Pressure trial 4: scale=1.0150000000000006
Pressure = 5082.02755
Pressure trial 5: scale=1.0175000000000005
Pressure = -1217.93914
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/4, step_param=1300
Pressure trial 1: scale=1.0175000000000005
Pressure = -431.593068
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.0200000000000002
Pressure = -480.215667
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: 750/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 9 trajectories
Wrote phase_pred.csv: {'liquid': 2, '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: 745.32781399999999 2844.3749186494424
500 1 0 1
625 4 0 4
750 1 1 2
875 0 1 1
1000 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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.0200000000000002
Pressure = -679.191498
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.0200000000000002
Pressure = 1380.636342
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: 750/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 745.17385249999995 2837.0189262623389
500 1 0 1
625 4 0 4
750 1.5 2.5 4
875 0 1 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 875.00000000000000 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=1.0250000000000004
Pressure = 1344.71814
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=1.0250000000000004
Pressure = 4739.349811
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.0250000000000004
Pressure = 128.569943
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 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
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'liquid': 6, 'solid': 5, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 736.78710032320066 34.795343225030024
500 1 0 1
625 4 0 4
750 1.5 2.5 4
875 0 4 4
1000 0 1 1
current fit
1 736.78710032320066 34.795343225030024
possibilities:
current fit
0 736.78710032320066 34.795343225030024
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -3.973857 0.129789 1009.347929 15.393794 -5578.907047 0.00000024 up 1.36934750e-05 P1 (1) liquid liquid liquid 1.71749815e-05 1.02119686e-05 Both original halves agree 11100 RESOLVED
500/1 -4.094550 0.064995 505.459590 14.481040 -171.494800 -0.00000065 down 5.52756121e-07 P1 (1) solid solid solid 0.00000000e+00 1.12530687e-06 Both original halves agree 11100 RESOLVED
625/1 -4.070082 0.080075 622.734053 14.596775 652.729232 0.00000011 up 1.71146942e-06 P1 (1) solid solid solid 7.31580618e-07 2.69135823e-06 Both original halves agree 21100 RESOLVED
625/2 -4.058867 0.080383 625.124707 14.716380 -924.792464 0.00000015 up 1.57380632e-06 P1 (1) solid solid solid 1.68415064e-06 1.46346200e-06 Both original halves agree 51200 RESOLVED
625/3 -4.074819 0.081254 631.896980 14.621353 1817.592677 -0.00000170 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
625/4 -4.077690 0.081203 631.505971 14.688837 1134.981198 -0.00000031 down 1.94019410e-07 P1 (1) solid solid solid 3.99702365e-07 0.00000000e+00 Both original halves agree 31400 RESOLVED
750/1 -4.022430 0.096605 751.280413 14.960251 -4298.558463 0.00000005 up 6.69207705e-06 P1 (1) unresolved unresolved unresolved 5.92190915e-06 7.46224495e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000
750/2 -4.029654 0.097398 757.451550 14.796741 8449.046677 0.00000007 up 3.95226201e-06 P1 (1) unresolved unresolved unresolved 3.01475942e-06 4.88976459e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
750/3 -4.021112 0.096308 748.975183 14.967137 -3621.711737 0.00000039 up 1.24410803e-05 P1 (1) liquid liquid liquid 1.14765712e-05 1.34055893e-05 Both original halves agree 41300 RESOLVED
750/4 -4.029990 0.096092 747.289734 14.993301 -3345.923530 0.00000001 up 6.24528182e-06 P1 (1) unresolved unresolved unresolved 4.81396165e-06 7.67660199e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000
875/1 -3.991916 0.113637 883.738959 15.208572 -5032.237078 0.00000022 up 2.19295791e-05 P1 (1) liquid liquid liquid 2.44592729e-05 1.62870713e-05 Both original halves agree 31100 RESOLVED
875/2 -4.002617 0.113677 884.044457 15.053617 -897.549148 0.00000031 up 1.48307586e-05 P1 (1) liquid liquid liquid 1.87285114e-05 1.09330058e-05 Both original halves agree 11200 RESOLVED
875/3 -3.997865 0.113242 880.663262 15.135432 104.827777 0.00000039 up 1.48759719e-05 P1 (1) liquid liquid liquid 1.13042143e-05 1.84477295e-05 Both original halves agree 21300 RESOLVED
875/4 -4.004101 0.112446 874.477064 15.023696 2344.106528 -0.00000008 down 1.30361759e-05 P1 (1) liquid liquid liquid 1.22210596e-05 1.38512922e-05 Both original halves agree 11400 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'liquid': 6, 'solid': 5, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/3568f8b3-5985-45eb-a2ba-1dda76b2cdeb/Cu18As6/Dir_lammps/cost_table.out
Collected 41 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 41
Total wall time = 4:47:28
Total seconds = 17248
Total GPU hours = 4.79
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 736.7871003232007
STD_LMP = 34.795343225030024
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 = 736.7871003232007
STD_LMP = 34.795343225030024
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 ===
Cu18 As6 1.0 3.5155910000000001 -6.0891820000000001 0.0000000000000000 3.5155910000000001 6.0891820000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.5729579999999999 Cu As 18 6 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Cu 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cu 0.3333330000000000 0.6666670000000000 0.1597040000000000 Cu 0.6666670000000000 0.3333330000000000 0.3402960000000000 Cu 0.6666670000000000 0.3333330000000000 0.8402960000000000 Cu 0.3333330000000000 0.6666670000000000 0.6597040000000000 Cu 0.6712630000000001 0.0637080000000000 0.0833530000000000 Cu 0.9362920000000000 0.6075550000000000 0.0833530000000000 Cu 0.3924450000000000 0.3287370000000000 0.0833530000000000 Cu 0.6075550000000000 0.9362920000000000 0.4166470000000000 Cu 0.3287370000000000 0.3924450000000000 0.4166470000000000 Cu 0.0637080000000000 0.6712630000000001 0.4166470000000000 Cu 0.3287370000000000 0.9362920000000000 0.9166470000000000 Cu 0.0637080000000000 0.3924450000000000 0.9166470000000000 Cu 0.6075550000000000 0.6712630000000001 0.9166470000000000 Cu 0.3924450000000000 0.0637080000000000 0.5833530000000000 Cu 0.6712630000000001 0.6075550000000000 0.5833530000000000 Cu 0.9362920000000000 0.3287370000000000 0.5833530000000000 Cu 0.3032790000000000 0.0000000000000000 0.2500000000000000 As 0.0000000000000000 0.3032790000000000 0.2500000000000000 As 0.6967210000000000 0.6967210000000000 0.2500000000000000 As 0.6967210000000000 0.0000000000000000 0.7500000000000000 As 0.0000000000000000 0.6967210000000000 0.7500000000000000 As 0.3032790000000000 0.3032790000000000 0.7500000000000000 As
No output files have been received yet.