Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.731676 ± 0.0464 eV/atom
70.596 ± 4.47 kJ/mol of atoms
|
0.000192648 ± 1.33e-05
eV/(atom K)
18.5877 ± 1.29 J/(mol of atoms K)
|
| PBE |
0.694815 ± 0.0446 eV/atom
67.0394 ± 4.3 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.5877 ± 1.29 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.731676 ± 0.0464 eV/atom
70.596 ± 4.47 kJ/mol of atoms
|
0.000192648 ± 1.33e-05
eV/(atom K)
18.5877 ± 1.29 J/(mol of atoms K)
|
| R2SCAN |
0.755966 ± 0.0506 eV/atom
72.9396 ± 4.88 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.5877 ± 1.29 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] |
|---|---|---|
| 13.5519 ± 0.191 | 17.3368 ± 0.365 | 3.7849 ± 0.433 |
=======================================================================================================
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:
-1.2275321000000048 -1.6069704799999998 13.862540450000001
10.533641369999998 -11.248793360000001 1.3411700000000000E-003
10.288134950000000 9.6418228799999994 2.7738492600000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.009 15.411 14.370 90.022 87.059 88.629
In UNIT-cell, number of atoms: 4 1 3 total: 8
Inverse Matrix is:
-1.0077682294257536E-002 4.4590373544929361E-002 5.0342488753374673E-002
-9.4286207121335244E-003 -4.7143103560667636E-002 4.7143103560667622E-002
7.0151485569781125E-002 -1.5164219686864086E-003 9.9227552981627099E-003
In SUPER-cell, number of atoms: 132 33 99 total: 264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/03812ed1-1869-4bb7-9a9c-1cd7dabf7b3e/Hf4CN3/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [132, 33, 99]
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 = -5746.67471
Pressure trial 2: scale=0.995
Pressure = 25253.7337
Pressure trial 3: scale=0.9974999999999999
Pressure = 9502.15297
Pressure trial 4: scale=0.9999999999999999
Pressure = -5746.61248
Pressure trial 5: scale=0.9987499999999999
Pressure = 1789.244944
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9987499999999999
Pressure = 27574.4592
Pressure trial 2: scale=1.0087499999999998
Pressure = -35189.0081
Pressure trial 3: scale=1.00375
Pressure = -4905.06392
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.00375
Pressure = 25022.9401
Pressure trial 2: scale=1.01375
Pressure = -35432.9893
Pressure trial 3: scale=1.00875
Pressure = -6265.82337
Pressure trial 4: scale=1.0037500000000001
Pressure = 24832.7063
Pressure trial 5: scale=1.00625
Pressure = 9121.97814
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.00625
Pressure = 62088.4494
Pressure trial 2: scale=1.01625
Pressure = 2213.94126
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 = 6610.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6633.3155570934423
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=1.01625
Pressure = 142407.082
Pressure trial 2: scale=1.02625
Pressure = 87113.7045
Pressure trial 3: scale=1.0362500000000001
Pressure = 56454.6889
Pressure trial 4: scale=1.0462500000000001
Pressure = 8359.06642
Pressure trial 5: scale=1.0562500000000001
Pressure = -22612.52085
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 = 9735.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9725.3102540147902
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=1.0562500000000001
Pressure = 27407.8361
Pressure trial 2: scale=1.0662500000000001
Pressure = 810.68886
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 = 12782.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12742.928876263457
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=1.0662500000000001
Pressure = 37549.6006
Pressure trial 2: scale=1.0762500000000002
Pressure = 10297.67923
Pressure trial 3: scale=1.0862500000000002
Pressure = -13285.80928
Pressure trial 4: scale=1.0812500000000003
Pressure = 3895.92805
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 = 17715.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17725.378601683547
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=1.0812500000000003
Pressure = -17124.70475
Pressure trial 2: scale=1.0762500000000004
Pressure = -5851.41042
Pressure trial 3: scale=1.0712500000000005
Pressure = 537.07192
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 = 17711.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17739.423206345600
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=1.0662500000000001
Pressure = 274.16544
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0662500000000001
Pressure = 1225.002428
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0662500000000001
Pressure = -10272.89542
Pressure trial 2: scale=1.0612500000000002
Pressure = 6995.705634
Pressure trial 3: scale=1.0637500000000002
Pressure = 2655.13604
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=1.0712500000000005
Pressure = -5708.961203
Pressure trial 2: scale=1.0662500000000006
Pressure = 13610.83542
Pressure trial 3: scale=1.0687500000000005
Pressure = 6550.90625
Pressure trial 4: scale=1.0712500000000005
Pressure = 6738.54521
Pressure trial 5: scale=1.0737500000000004
Pressure = -1797.5761
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0737500000000004
Pressure = -3709.036358
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0737500000000004
Pressure = -1442.90248
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 = 3797.69 K
Uncertainty = 105.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.2960139740962 105.53712876063706
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 3798.2960139740962 105.53712876063706
possibilities:
current fit
0 3798.2960139740962 105.53712876063706
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 -10.723703 0.128956 999.536243 12.241041 -2055.260460 0.00000014 up 0.00000000e+00 R-3m (166) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.660280 0.194058 1504.146025 12.367870 2959.747233 -0.00000085 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.565495 0.256944 1991.576720 12.554784 6854.591751 -0.00000336 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.390659 0.363563 2817.985935 12.993176 3594.817545 -0.00004041 down 2.39833967e-07 P1 (1) solid solid solid 3.69690980e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -10.283782 0.464451 3599.967965 13.151277 25025.535600 -0.00002753 down 1.89911084e-07 P1 (1) solid solid solid 0.00000000e+00 5.19786659e-08 Both original halves agree 21100 RESOLVED
3600/2 -10.079954 0.472575 3662.936470 14.297920 -45423.431800 -0.00003054 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
3600/3 -10.283648 0.463398 3591.803795 13.181011 20772.515860 -0.00002678 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED
3600/4 -10.257829 0.467985 3627.361660 13.336758 6518.082999 -0.00002333 down 4.35258512e-07 P1 (1) solid solid solid 5.68193357e-08 8.13697687e-07 Both original halves agree 21400 RESOLVED
4000/1 -9.514583 0.512947 3975.859200 16.565135 13260.644082 0.00001722 up 6.17622121e-05 P1 (1) liquid liquid liquid 6.60245250e-05 5.74998993e-05 Both original halves agree 21100 RESOLVED
4000/2 -9.496775 0.511292 3963.029145 16.929706 5141.892354 0.00001307 up 6.74908796e-05 P1 (1) liquid liquid liquid 5.86991086e-05 7.62826505e-05 Both original halves agree 31200 RESOLVED
4000/3 -9.467218 0.518446 4018.485125 17.413378 -6190.645540 0.00001541 up 8.91723970e-05 P1 (1) liquid liquid liquid 8.86271736e-05 8.97176203e-05 Both original halves agree 31300 RESOLVED
4000/4 -9.477300 0.518071 4015.575165 17.089638 -951.539086 0.00000640 up 9.39659954e-05 P1 (1) liquid liquid liquid 9.06655373e-05 9.72664536e-05 Both original halves agree 51400 RESOLVED
4400/1 -9.467793 0.566451 4390.569270 16.330436 31353.471800 0.00002961 up 7.26167135e-05 P1 (1) liquid liquid liquid 7.04775330e-05 7.47558941e-05 Both original halves agree 11100 RESOLVED
500/1 -10.787285 0.064720 501.648668 12.075016 34.925765 -0.00000013 down 0.00000000e+00 P1 (1) solid solid solid 9.67359758e-10 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
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 = 3797.99 K
Uncertainty = 105.37 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/03812ed1-1869-4bb7-9a9c-1cd7dabf7b3e/Hf4CN3/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 55
Total wall time = 3:57:38
Total seconds = 14258
Total GPU hours = 3.96
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.9868471524746
STD_LMP = 105.36767066886824
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.23096605
PBE_energy_eV_per_atom = -11.66119133
N_solid_PBE = 4
SEM_lammps_solid_PBE = 4.39930982e-02 eV/atom
SEM_PBE_solid = 4.25301209e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.49928977
PBE_energy_eV_per_atom = -10.96637671
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.46317246e-02 eV/atom
SEM_PBE_liquid = 1.32795172e-02 eV/atom
DH_LMP_raw_PBE = 0.73167628 eV/atom
DH_LMP_PBE = 0.73167628 eV/atom
DH_PBE = 0.69481462 eV/atom
STD_DH_LMP_PBE = 4.63624854e-02 eV/atom
STD_DH_PBE = 4.45550980e-02 eV/atom
COV_DH_PBE_LMP = 2.06339511e-03 (eV/atom)^2
DH_raw_PBE = 0.69481462 eV/atom
MT_PBE = 3606.64525146 K
STD_PBE = 100.68051765 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.9868471524746
STD_LMP = 105.36767066886824
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.23096605
R2SCAN_energy_eV_per_atom = -29.81422241
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 4.39930982e-02 eV/atom
SEM_R2SCAN_solid = 4.81676465e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.49928977
R2SCAN_energy_eV_per_atom = -29.05825682
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.46317246e-02 eV/atom
SEM_R2SCAN_liquid = 1.55699637e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.73167628 eV/atom
DH_LMP_R2SCAN = 0.73167628 eV/atom
DH_R2SCAN = 0.75596558 eV/atom
STD_DH_LMP_R2SCAN = 4.63624854e-02 eV/atom
STD_DH_R2SCAN = 5.06215955e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.34501108e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.75596558 eV/atom
MT_R2SCAN = 3924.06782718 K
STD_R2SCAN = 110.26612902 K
=== DFT corrections end ===
Hf4 C1 N3 1.0 10.5336413699999998 -1.6069704800000000 0.0013411700000000 10.5336413699999998 1.6069704800000000 0.0013411700000000 10.2881349499999999 0.0000000000000000 2.7738492600000000 Hf C N 4 1 3 direct 0.8742142300000000 0.8742142300000000 0.8742142300000000 Hf 0.1257857700000000 0.1257857700000000 0.1257857700000000 Hf 0.3743206800000000 0.3743206800000000 0.3743206800000000 Hf 0.6256793200000000 0.6256793200000000 0.6256793200000000 Hf -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.2484438800000000 0.2484438800000000 0.2484438800000000 N 0.5000000000000000 0.5000000000000000 0.5000000000000000 N 0.7515561200000000 0.7515561200000000 0.7515561200000000 N
No output files have been received yet.