Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.731261 ± 0.0551 eV/atom
70.5559 ± 5.31 kJ/mol of atoms
|
0.000192551 ± 1.55e-05
eV/(atom K)
18.5783 ± 1.49 J/(mol of atoms K)
|
| PBE |
0.701113 ± 0.0542 eV/atom
67.6472 ± 5.23 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.5783 ± 1.49 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.731261 ± 0.0551 eV/atom
70.5559 ± 5.31 kJ/mol of atoms
|
0.000192551 ± 1.55e-05
eV/(atom K)
18.5783 ± 1.49 J/(mol of atoms K)
|
| R2SCAN |
0.749795 ± 0.0576 eV/atom
72.3442 ± 5.55 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.5783 ± 1.49 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] |
|---|---|---|
| 12.7354 ± 0.0635 | 14.2179 ± 0.428 | 1.48252 ± 0.427 |
=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.3868389500000013 4.7567650500000003 13.522568499999998
-9.5851137600000005 9.5135301000000005 -5.4102120999999999
-10.539849340000000 -9.5135301000000005 -1.1846999999999999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.532 14.548 14.198 87.079 95.594 91.363
In UNIT-cell, number of atoms: 1 1 2 total: 4
Inverse Matrix is:
-1.7257762595372594E-002 -4.3123626457588597E-002 -5.1752507755274894E-002
1.9111536927620781E-002 4.7778842319051953E-002 -4.7778842319051953E-002
6.4181550209076080E-002 -2.4418576882561206E-002 7.6721982219768396E-003
In SUPER-cell, number of atoms: 66 66 132 total: 264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3744cfee-f635-45d5-ba04-4ecc772766d5/TaNbC2/Dir_lammps
['Ta', 'Nb', 'C']
elements: ['Ta', 'Nb', 'C']
counts: [66, 66, 132]
solid atom IDs: 1:264
liquid atom IDs: 265:528
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Pressure trial 1: scale=1.0
Pressure = -12509.50393
Pressure trial 2: scale=0.995
Pressure = 22815.7073
Pressure trial 3: scale=0.9974999999999999
Pressure = 4862.50961
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9974999999999999
Pressure = 32617.7321
Pressure trial 2: scale=1.0074999999999998
Pressure = -41176.4775
Pressure trial 3: scale=1.0025
Pressure = -6173.24508
Pressure trial 4: scale=0.9974999999999999
Pressure = 32618.1507
Pressure trial 5: scale=0.9999999999999999
Pressure = 12701.41338
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=0.9999999999999999
Pressure = 53196.9115
Pressure trial 2: scale=1.0099999999999998
Pressure = -22145.2783
Pressure trial 3: scale=1.005
Pressure = 13684.301619
Pressure trial 4: scale=1.0074999999999998
Pressure = -4393.78711
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0074999999999998
Pressure = 114847.2473
Pressure trial 2: scale=1.0174999999999998
Pressure = 52454.1059
Pressure trial 3: scale=1.0274999999999999
Pressure = 1244.55322
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6612.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.6094082717636
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
Start running job (temp, id) 2800 1000 ...
Pressure trial 1: scale=1.0274999999999999
Pressure = 54901.10053
Pressure trial 2: scale=1.0374999999999999
Pressure = 3646.16072
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9724.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.2892251768299
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Pressure trial 1: scale=1.0374999999999999
Pressure = 43600.6384
Pressure trial 2: scale=1.0474999999999999
Pressure = 7584.6802
Pressure trial 3: scale=1.0574999999999999
Pressure = -37339.12702
Pressure trial 4: scale=1.0525
Pressure = -16769.72333
Pressure trial 5: scale=1.0475
Pressure = 1224.78271
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12764.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12797.046039923145
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Pressure trial 1: scale=1.0475
Pressure = 34740.3555
Pressure trial 2: scale=1.0575
Pressure = 3432.0809
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17734.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17730.953396707846
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Pressure trial 1: scale=1.0575
Pressure = -16104.15794
Pressure trial 2: scale=1.0525000000000002
Pressure = -905.307756
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17703.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17735.034222629991
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0475
Pressure = -354.76116
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0475
Pressure = 3544.037
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0475
Pressure = 3167.2361
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0525000000000002
Pressure = -8507.67835
Pressure trial 2: scale=1.0475000000000003
Pressure = 16430.376379
Pressure trial 3: scale=1.0500000000000003
Pressure = 9421.988739
Pressure trial 4: scale=1.0525000000000002
Pressure = 7378.2605
Pressure trial 5: scale=1.0550000000000002
Pressure = -3511.40074
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0550000000000002
Pressure = -10076.06581
Pressure trial 2: scale=1.0500000000000003
Pressure = 11128.79824
Pressure trial 3: scale=1.0525000000000002
Pressure = -3028.21384
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0525000000000002
Pressure = 3255.434
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3798.12 K
Uncertainty = 105.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.6747703320457 105.74248620246668
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
current fit
1 3797.6747703320457 105.74248620246668
possibilities:
current fit
0 3797.6747703320457 105.74248620246668
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
1000/1 -10.496209 0.129338 1002.500744 11.618202 -931.826723 -0.00000038 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
1500/1 -10.414568 0.192163 1489.456680 11.798653 -3405.653816 0.00000054 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
2000/1 -10.265749 0.258513 2003.735690 11.974071 22829.326950 -0.00001929 down 2.80175431e-07 P1 (1) solid solid solid 4.88497056e-08 4.86695119e-07 Both original halves agree
2800/1 -10.111219 0.371692 2880.992125 12.486734 -11228.283255 -0.00003844 down 3.77933437e-07 P1 (1) solid solid solid 0.00000000e+00 8.89571345e-07 Both original halves agree
3600/1 -10.030966 0.467686 3625.041535 12.589203 2484.791735 -0.00000788 down 8.85354498e-09 P1 (1) solid solid solid 2.00316521e-08 0.00000000e+00 Both original halves agree
3600/2 -10.025009 0.466196 3613.493895 12.588564 8299.498975 -0.00000897 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
3600/3 -10.019628 0.461325 3575.738730 12.583297 9238.052096 -0.00001187 down 0.00000000e+00 P1 (1) solid solid solid 2.44887431e-08 0.00000000e+00 Both original halves agree
3600/4 -9.976423 0.466860 3618.640810 12.807790 -14827.953075 -0.00001397 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
4000/1 -9.386828 0.511709 3966.266425 13.936576 15618.680940 0.00002991 up 4.63837817e-05 P1 (1) liquid liquid liquid 1.42029765e-05 7.85645868e-05 Both original halves agree
4000/2 -9.406487 0.510900 3959.994180 13.906559 14728.434880 0.00002358 up 5.89305338e-05 P1 (1) liquid liquid liquid 2.40860198e-05 9.37750478e-05 Both original halves agree
4000/3 -9.198518 0.513800 3982.468845 14.794326 -9590.278027 0.00002396 up 1.28136720e-04 P1 (1) liquid liquid liquid 1.23591398e-04 1.28778459e-04 Both original halves agree
4000/4 -9.191052 0.512083 3969.161370 14.657620 2326.582305 0.00000057 up 9.56446313e-05 P1 (1) liquid liquid liquid 9.86079020e-05 9.21499362e-05 Both original halves agree
4400/1 -9.154949 0.560524 4344.633640 14.533036 13552.354010 0.00003510 up 8.46733057e-05 P1 (1) liquid liquid liquid 7.40401901e-05 9.53064212e-05 Both original halves agree
500/1 -10.562160 0.064962 503.518333 11.478015 1898.666062 -0.00000011 down 0.00000000e+00 P1 (1) solid solid solid 3.63592165e-09 0.00000000e+00 Both original halves agree
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.75 K
Uncertainty = 105.67 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3744cfee-f635-45d5-ba04-4ecc772766d5/TaNbC2/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 52
Total wall time = 5:47:18
Total seconds = 20838
Total GPU hours = 5.79
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.753110130229
STD_LMP = 105.67435944397796
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.01950421
PBE_energy_eV_per_atom = -10.15475726
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.89125763e-02 eV/atom
SEM_PBE_solid = 1.84724239e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.28824361
PBE_energy_eV_per_atom = -9.45364378
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 5.17158993e-02 eV/atom
SEM_PBE_liquid = 5.09363679e-02 eV/atom
DH_LMP_raw_PBE = 0.73126061 eV/atom
DH_LMP_PBE = 0.73126061 eV/atom
DH_PBE = 0.70111348 eV/atom
STD_DH_LMP_PBE = 5.50655953e-02 eV/atom
STD_DH_PBE = 5.41825066e-02 eV/atom
COV_DH_PBE_LMP = 2.98274449e-03 (eV/atom)^2
DH_raw_PBE = 0.70111348 eV/atom
MT_PBE = 3641.18600929 K
STD_PBE = 101.78909893 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.753110130229
STD_LMP = 105.67435944397796
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.01950421
R2SCAN_energy_eV_per_atom = -23.43490597
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 1.89125763e-02 eV/atom
SEM_R2SCAN_solid = 1.99472110e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.28824361
R2SCAN_energy_eV_per_atom = -22.68511108
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 5.17158993e-02 eV/atom
SEM_R2SCAN_liquid = 5.39998202e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.73126061 eV/atom
DH_LMP_R2SCAN = 0.73126061 eV/atom
DH_R2SCAN = 0.74979488 eV/atom
STD_DH_LMP_R2SCAN = 5.50655953e-02 eV/atom
STD_DH_R2SCAN = 5.75662384e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.16968811e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.74979488 eV/atom
MT_R2SCAN = 3894.00964656 K
STD_R2SCAN = 108.56348456 K
=== DFT corrections end ===
Ta1 Nb1 C2 1.0 5.2699246700000000 -1.5855883500000001 0.0005923500000000 5.2699246700000000 1.5855883500000001 0.0005923500000000 4.7925568800000002 -0.0000000000000000 2.7051060499999999 Ta Nb C 1 1 2 direct -0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ta 0.5000000000000000 0.5000000000000000 0.5000000000000000 Nb 0.2523386200000000 0.2523386200000000 0.2523386200000000 C 0.7476613800000000 0.7476613800000000 0.7476613800000000 C
No output files have been received yet.