Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.222699 ± 0.0155 eV/atom
21.4871 ± 1.49 kJ/mol of atoms
|
8.56983e-05 ± 6.95e-06
eV/(atom K)
8.26863 ± 0.67 J/(mol of atoms K)
|
| PBE |
0.22075 ± 0.0153 eV/atom
21.2991 ± 1.47 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.26863 ± 0.67 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.222699 ± 0.0155 eV/atom
21.4871 ± 1.49 kJ/mol of atoms
|
8.56983e-05 ± 6.95e-06
eV/(atom K)
8.26863 ± 0.67 J/(mol of atoms K)
|
| R2SCAN |
0.262518 ± 0.0188 eV/atom
25.3292 ± 1.82 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.26863 ± 0.67 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 8.3951879999999992 -8.3951879999999992
0.0000000000000000 8.3951879999999992 8.3951879999999992
12.592782000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.873 11.873 12.593 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 3 total: 5
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 7.9410570277481177E-002
5.9557927708110886E-002 5.9557927708110886E-002 -0.0000000000000000
-5.9557927708110886E-002 5.9557927708110886E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 24 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/f4cb6f6f-b842-4e96-8894-a887a9058afd/SrZrO3/Dir_lammps
['Sr', 'Zr', 'O']
elements: ['Sr', 'Zr', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -9270.2419
Pressure trial 2: scale=0.995
Pressure = 7087.458027
Pressure trial 3: scale=0.9974999999999999
Pressure = -656.356252
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=0.9974999999999999
Pressure = 14709.23775
Pressure trial 2: scale=1.0074999999999998
Pressure = -17577.3661
Pressure trial 3: scale=1.0025
Pressure = -2110.04947
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=1.0025
Pressure = 22048.8691
Pressure trial 2: scale=1.0125
Pressure = -8015.442055
Pressure trial 3: scale=1.0075
Pressure = 3045.679076
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=1.0075
Pressure = 38443.3165
Pressure trial 2: scale=1.0175
Pressure = 9629.79038
Pressure trial 3: scale=1.0275
Pressure = 3152.12193
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 6618.7459689057332
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=1.0275
Pressure = 42212.0278
Pressure trial 2: scale=1.0375
Pressure = 29141.4219
Pressure trial 3: scale=1.0475
Pressure = 13516.35078
Pressure trial 4: scale=1.0575
Pressure = 4105.375591
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 10803.969629573645
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=1.0275
Pressure = 32834.10179
Pressure trial 2: scale=1.0375
Pressure = 4880.69883
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 10447.227938106487
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=1.0375
Pressure = 21134.5566
Pressure trial 2: scale=1.0475
Pressure = -4842.31188
Production: at most 8 blocks of 10000 steps, including the first
Completed! 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=1.0475
Pressure = -4902.006127
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=1.0475
Pressure = 7075.691376
Pressure trial 2: scale=1.0575
Pressure = -4781.22623
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=1.0575
Pressure = 4815.74485
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=1.0575
Pressure = 64.25884
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=1.0575
Pressure = 2671.9345
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: 2598.6334418050424 108.79475471785648
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 2598.6334418050424 108.79475471785648
possibilities:
current fit
0 2598.6334418050424 108.79475471785648
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 maise_half maise_quarter maise_eighth
1000/1 -8.119612 0.128522 998.446349 14.962544 -1020.955344 0.00000051 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 4.95201992e-09 Both original halves agree 11100 RESOLVED 0.878365 0.845862 0.849621
1500/1 -8.046230 0.194969 1514.656770 15.251642 -1079.005566 -0.00000194 down 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.993518 0.987411 0.987300
2000/1 -7.967662 0.258286 2006.547235 15.504418 194.457725 -0.00000818 down 0.00000000e+00 Pm (6) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.988243 0.982121 0.957064
2400/1 -7.808972 0.311633 2420.984025 16.649952 -2189.597895 -0.00000061 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 0.898472 0.898351 0.889601
2400/2 -7.816400 0.311062 2416.552815 16.732235 -508.138527 -0.00000450 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.886657 0.874870 0.869899
2400/3 -7.811236 0.311638 2421.022365 16.714582 276.469301 -0.00000659 down 4.48523046e-07 P1 (1) solid solid solid 0.00000000e+00 9.24397177e-07 Both original halves agree 11300 RESOLVED 0.867834 0.863840 0.826746
2400/4 -7.792546 0.311167 2417.368605 17.105480 -9003.071295 -0.00000682 down 1.34454627e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.844625 0.853171 0.832404
2800/1 -7.582698 0.356057 2766.099655 19.979479 8003.618525 0.00000830 up 2.77647820e-05 P1 (1) liquid liquid liquid 2.87465676e-05 2.67829964e-05 Both original halves agree 21100 RESOLVED 0.513869 0.535444 0.542303
2800/2 -7.593407 0.362495 2816.114360 20.306674 5283.044110 0.00000609 up 3.58035199e-05 P1 (1) liquid liquid liquid 2.25553422e-05 4.90516977e-05 Both original halves agree 21200 RESOLVED 0.522713 0.537575 0.521231
2800/3 -7.619220 0.360039 2797.036405 18.673975 18336.629140 0.00000613 up 2.80235559e-05 P1 (1) liquid liquid liquid 3.16173787e-05 1.89112044e-05 Both original halves agree 11300 RESOLVED 0.550288 0.551803 0.555714
2800/4 -7.626026 0.361469 2808.150135 18.443771 21910.729320 0.00001088 up 3.29059663e-05 P1 (1) liquid liquid liquid 2.85968990e-05 3.53891917e-05 Both original halves agree 11400 RESOLVED 0.574412 0.541161 0.548140
500/1 -8.186293 0.064322 499.701195 14.686301 206.377087 0.00000034 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.784585 0.786114 0.790079
======================================================================================================================================================
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/f4cb6f6f-b842-4e96-8894-a887a9058afd/SrZrO3/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 38
Total wall time = 1:29:36
Total seconds = 5376
Total GPU hours = 1.49
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2598.6334418050424
STD_LMP = 108.79475471785648
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.82466823
PBE_energy_eV_per_atom = -7.87564502
N_solid_PBE = 4
SEM_lammps_solid_PBE = 4.54768049e-03 eV/atom
SEM_PBE_solid = 3.92563701e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.60196969
PBE_energy_eV_per_atom = -7.65489532
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.47769246e-02 eV/atom
SEM_PBE_liquid = 1.47600039e-02 eV/atom
DH_LMP_raw_PBE = 0.22269854 eV/atom
DH_LMP_PBE = 0.22269854 eV/atom
DH_PBE = 0.22074970 eV/atom
STD_DH_LMP_PBE = 1.54608829e-02 eV/atom
STD_DH_PBE = 1.52731248e-02 eV/atom
COV_DH_PBE_LMP = 2.35334280e-04 (eV/atom)^2
DH_raw_PBE = 0.22074970 eV/atom
MT_PBE = 2575.89270320 K
STD_PBE = 108.84316654 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.6334418050424
STD_LMP = 108.79475471785648
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.82466823
R2SCAN_energy_eV_per_atom = -14.27390848
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 4.54768049e-03 eV/atom
SEM_R2SCAN_solid = 4.64178702e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.60196969
R2SCAN_energy_eV_per_atom = -14.01139009
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.47769246e-02 eV/atom
SEM_R2SCAN_liquid = 1.82468146e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.22269854 eV/atom
DH_LMP_R2SCAN = 0.22269854 eV/atom
DH_R2SCAN = 0.26251839 eV/atom
STD_DH_LMP_R2SCAN = 1.54608829e-02 eV/atom
STD_DH_R2SCAN = 1.88279694e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.88717672e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.26251839 eV/atom
MT_R2SCAN = 3063.28488756 K
STD_R2SCAN = 131.38030200 K
=== DFT corrections end ===
Sr1 Zr1 O3 1.0 4.1975939999999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.1975939999999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.1975939999999996 Sr Zr O 1 1 3 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Sr 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.0000000000000000 0.5000000000000000 0.0000000000000000 O 0.0000000000000000 0.0000000000000000 0.5000000000000000 O 0.5000000000000000 0.0000000000000000 0.0000000000000000 O
No output files have been received yet.