Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.22643 ± 0.0452 eV/atom
21.8472 ± 4.36 kJ/mol of atoms
|
8.71247e-05 ± 1.78e-05
eV/(atom K)
8.40626 ± 1.71 J/(mol of atoms K)
|
| PBE |
0.229255 ± 0.0462 eV/atom
22.1198 ± 4.45 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.40626 ± 1.71 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.22643 ± 0.0452 eV/atom
21.8472 ± 4.36 kJ/mol of atoms
|
8.71247e-05 ± 1.78e-05
eV/(atom K)
8.40626 ± 1.71 J/(mol of atoms K)
|
| R2SCAN |
0.264958 ± 0.0528 eV/atom
25.5645 ± 5.09 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.40626 ± 1.71 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 -10.807019120000000
0.0000000000000000 10.807019120000000 0.0000000000000000
10.807019120000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.807 10.807 10.807 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002
0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000
-9.2532454037149894E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 56 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/2d583e52-1c18-495c-90f2-d871a314680a/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 8866.515789
Pressure trial 2: scale=1.01
Pressure = -24154.0563
Pressure trial 3: scale=1.0050000000000001
Pressure = -8493.80117
Pressure trial 4: scale=1.0000000000000002
Pressure = 8857.68951
Pressure trial 5: scale=1.0025000000000002
Pressure = -305.188804
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=1.0025000000000002
Pressure = 26445.2919
Pressure trial 2: scale=1.0125000000000002
Pressure = -10940.98805
Pressure trial 3: scale=1.0075000000000003
Pressure = 4089.638321
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=1.0075000000000003
Pressure = 28608.5399
Pressure trial 2: scale=1.0175000000000003
Pressure = -3275.750032
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=1.0175000000000003
Pressure = 40381.60201
Pressure trial 2: scale=1.0275000000000003
Pressure = 20296.0941
Pressure trial 3: scale=1.0375000000000003
Pressure = -2317.02518
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 6621.9958467611250
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=1.0375000000000003
Pressure = 27569.1313
Pressure trial 2: scale=1.0475000000000003
Pressure = 19415.5735
Pressure trial 3: scale=1.0575000000000003
Pressure = 5121.51489
Pressure trial 4: scale=1.0675000000000003
Pressure = -12707.171959
Pressure trial 5: scale=1.0625000000000004
Pressure = 2650.07945
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 10814.848993446712
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=1.0375000000000003
Pressure = 12685.473517
Pressure trial 2: scale=1.0475000000000003
Pressure = 2063.79317
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 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: 2452.1437833000000 10425.143731625121
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
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 2800.0000000000000 K
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=1.0475000000000003
Pressure = -3209.136945
Production: at most 8 blocks of 10000 steps, in00 steps, includinCompleted! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0475000000000003
Pressure = -6977.32561
Pressure trial 2: scale=1.0425000000000004
Pressure = 6799.237234
Pressure trial 3: scale=1.0450000000000004
Pressure = -6491.08204
Pressure trial 4: scale=1.0437500000000004
Pressure = 1115.296321
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0437500000000004
Pressure = 1940.11645
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0625000000000004
Pressure = -4825.72512
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0625000000000004
Pressure = -5460.372233
Pressure trial 2: scale=1.0575000000000006
Pressure = 2043.039515
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0575000000000006
Pressure = -1140.885317
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2598.9200083441624 108.57123094292426
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
current fit
1 2598.9200083441624 108.57123094292426
possibilities:
current fit
0 2598.9200083441624 108.57123094292426
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 -8.941398 0.129901 1010.699043 15.226889 2287.280655 -0.00000102 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -8.866732 0.189558 1474.866025 15.479467 4328.870603 0.00000109 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -8.749392 0.259245 2017.068785 15.875331 2505.061899 -0.00001364 down 0.00000000e+00 P1 (1) solid solid solid 2.64850924e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2400/1 -8.580761 0.309541 2408.401320 17.243635 -7581.777655 -0.00000326 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2400/2 -8.633984 0.306989 2388.541130 16.725152 -18535.923690 -0.00001292 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2400/3 -8.740269 0.314356 2445.857615 15.786338 13828.348980 -0.00001132 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
2400/4 -8.576456 0.306053 2381.260150 17.156492 -890.054104 0.00000198 up 2.79766665e-07 P1 (1) solid solid solid 4.36652348e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/1 -8.408557 0.358275 2787.570775 18.675121 2362.901629 0.00000239 up 4.54091602e-05 P1 (1) liquid liquid liquid 5.17403829e-05 3.90779375e-05 Both original halves agree 11100 RESOLVED
2800/2 -8.403932 0.366465 2851.295730 18.797004 6906.850360 0.00000215 up 1.92245570e-05 P1 (1) liquid liquid liquid 1.99536610e-05 1.84954531e-05 Both original halves agree 11200 RESOLVED
2800/3 -8.401375 0.358072 2785.998000 18.545284 3323.134178 0.00000546 up 3.18084178e-05 P1 (1) liquid liquid liquid 2.46081585e-05 3.90086770e-05 Both original halves agree 11300 RESOLVED
2800/4 -8.415731 0.361546 2813.026280 18.359055 6348.735210 0.00000668 up 4.19411488e-05 P1 (1) liquid liquid liquid 3.81655083e-05 4.57167892e-05 Both original halves agree 11400 RESOLVED
500/1 -9.006517 0.063522 494.235872 14.980968 938.857189 0.00000015 up 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/2d583e52-1c18-495c-90f2-d871a314680a/La4Zr4O14/Dir_lammps/cost_table.out
Collected 42 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 42
Total wall time = 1:24:23
Total seconds = 5063
Total GPU hours = 1.41
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2598.9200083441624
STD_LMP = 108.57123094292426
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.62897983
PBE_energy_eV_per_atom = -8.67843700
N_solid_PBE = 4
SEM_lammps_solid_PBE = 4.36285261e-02 eV/atom
SEM_PBE_solid = 4.47856800e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.40254972
PBE_energy_eV_per_atom = -8.44918167
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.17717062e-02 eV/atom
SEM_PBE_liquid = 1.11552914e-02 eV/atom
DH_LMP_raw_PBE = 0.22643011 eV/atom
DH_LMP_PBE = 0.22643011 eV/atom
DH_PBE = 0.22925534 eV/atom
STD_DH_LMP_PBE = 4.51887304e-02 eV/atom
STD_DH_PBE = 4.61540644e-02 eV/atom
COV_DH_PBE_LMP = 2.08440929e-03 (eV/atom)^2
DH_raw_PBE = 0.22925534 eV/atom
MT_PBE = 2631.34734136 K
STD_PBE = 111.50877723 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.9200083441624
STD_LMP = 108.57123094292426
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.62897983
R2SCAN_energy_eV_per_atom = -16.69136354
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 4.36285261e-02 eV/atom
SEM_R2SCAN_solid = 5.16612059e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.40254972
R2SCAN_energy_eV_per_atom = -16.42640582
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.17717062e-02 eV/atom
SEM_R2SCAN_liquid = 1.06918252e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.22643011 eV/atom
DH_LMP_R2SCAN = 0.22643011 eV/atom
DH_R2SCAN = 0.26495772 eV/atom
STD_DH_LMP_R2SCAN = 4.51887304e-02 eV/atom
STD_DH_R2SCAN = 5.27559980e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.37792932e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.26495772 eV/atom
MT_R2SCAN = 3041.13222926 K
STD_R2SCAN = 134.18937235 K
=== DFT corrections end ===
La4 Zr4 O14 1.0 -0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 -0.0000000000000000 La Zr O 4 4 14 direct 0.6250000000000000 0.6250000000000000 0.1250000000000000 La 0.6250000000000000 0.1250000000000000 0.6250000000000000 La 0.1250000000000000 0.6250000000000000 0.6250000000000000 La 0.6250000000000000 0.6250000000000000 0.6250000000000000 La 0.1250000000000000 0.1250000000000000 0.6250000000000000 Zr 0.1250000000000000 0.6250000000000000 0.1250000000000000 Zr 0.6250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.1250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.5000000000000000 0.5000000000000000 0.5000000000000000 O 0.0430924700000000 0.4569075300000000 0.0430924700000000 O 0.7930924700000000 0.2069075300000000 0.7930924700000000 O 0.0430924700000000 0.0430924700000000 0.4569075300000000 O 0.4569075300000000 0.0430924700000000 0.0430924700000000 O 0.0430924700000000 0.4569075300000000 0.4569075300000000 O 0.4569075300000000 0.4569075300000000 0.0430924700000000 O 0.4569075300000000 0.0430924700000000 0.4569075300000000 O 0.2069075300000000 0.7930924700000000 0.7930924700000000 O 0.7930924700000000 0.2069075300000000 0.2069075300000000 O 0.2069075300000000 0.7930924700000000 0.2069075300000000 O 0.7930924700000000 0.7930924700000000 0.2069075300000000 O 0.2069075300000000 0.2069075300000000 0.7930924700000000 O
No output files have been received yet.