Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.660728 ± 0.0435 eV/atom
63.7506 ± 4.2 kJ/mol of atoms
|
0.000194378 ± 1.42e-05
eV/(atom K)
18.7546 ± 1.37 J/(mol of atoms K)
|
| PBE |
0.589328 ± 0.04 eV/atom
56.8615 ± 3.86 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.7546 ± 1.37 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.660728 ± 0.0435 eV/atom
63.7506 ± 4.2 kJ/mol of atoms
|
0.000194378 ± 1.42e-05
eV/(atom K)
18.7546 ± 1.37 J/(mol of atoms K)
|
| R2SCAN |
0.661466 ± 0.0438 eV/atom
63.8218 ± 4.23 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.7546 ± 1.37 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
6.1890575499999994 10.003029240000000 7.6569708500000004
7.0732027999999989 -10.003029240000000 6.1255787200000000
10.609808279999999 0.0000000000000000 -9.1883701200000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.035 13.697 14.035 84.400 91.364 92.797
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.4273611244825482E-002 3.4273611244825482E-002 5.1410395941333349E-002
4.8470161769441501E-002 -5.1499555004074604E-002 6.0587500083169408E-003
3.9575728842195408E-002 3.9575728842195408E-002 -4.9469661052744258E-002
In SUPER-cell, number of atoms: 132 132 total: 264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e6c404b9-cb30-4093-8299-cf5d119e93e2/TiC/Dir_lammps
['Ti', 'C']
elements: ['Ti', 'C']
counts: [132, 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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -2603.49112
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 34272.6477
Pressure trial 2: scale=1.01
Pressure = -31155.8056
Pressure trial 3: scale=1.0050000000000001
Pressure = 473.435532
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0050000000000001
Pressure = 96736.6903
Pressure trial 2: scale=1.0150000000000001
Pressure = 37639.7423
Pressure trial 3: scale=1.0250000000000001
Pressure = -11658.86464
Pressure trial 4: scale=1.0200000000000002
Pressure = 5711.57338
Pressure trial 5: scale=1.0225000000000002
Pressure = 7225.240539
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0225000000000002
Pressure = 54590.2819
Pressure trial 2: scale=1.0325000000000002
Pressure = 10603.26638
Pressure trial 3: scale=1.0425000000000002
Pressure = -24257.47444
Pressure trial 4: scale=1.0375000000000003
Pressure = -4929.617606
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
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 = 6633.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.6800516841704
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 resolved; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0375000000000003
Pressure = 36244.1983
Pressure trial 2: scale=1.0475000000000003
Pressure = -1837.11608
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/5 attempts
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 = 9734.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9707.7262165263728
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 33811.8855
Pressure trial 2: scale=1.0575000000000003
Pressure = 5931.89431
Pressure trial 3: scale=1.0675000000000003
Pressure = -19150.73065
Pressure trial 4: scale=1.0625000000000004
Pressure = -7424.581754
Pressure trial 5: scale=1.0575000000000006
Pressure = -2437.23885
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, '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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14277.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14274.620609327687
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 17386.8499
Pressure trial 2: scale=1.0575000000000003
Pressure = -12176.123951
Pressure trial 3: scale=1.0525000000000004
Pressure = -48.09983
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 resolved; 1/5 attempts
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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13758.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13770.221231260082
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0525000000000004
Pressure = -6281.970186
Pressure trial 2: scale=1.0475000000000005
Pressure = 12510.85763
Pressure trial 3: scale=1.0500000000000005
Pressure = 9565.74115
Pressure trial 4: scale=1.0525000000000004
Pressure = 9454.6207
Pressure trial 5: scale=1.0550000000000004
Pressure = -3137.41765
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0550000000000004
Pressure = 1310.32338
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0550000000000004
Pressure = -3054.35251
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 resolved; 4/8 attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0575000000000006
Pressure = -963.884665
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0575000000000006
Pressure = 2034.30335
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0575000000000006
Pressure = 10319.05732
Pressure trial 2: scale=1.0675000000000006
Pressure = -16757.90419
Pressure trial 3: scale=1.0625000000000007
Pressure = -6039.087
Pressure trial 4: scale=1.0575000000000008
Pressure = 9806.0341
Pressure trial 5: scale=1.0600000000000007
Pressure = 3294.81574
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3398.77 K
Uncertainty = 107.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.2691017562215 107.91126913559233
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3399.2691017562215 107.91126913559233
possibilities:
current fit
0 3399.2691017562215 107.91126913559233
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 -9.224408 0.129735 1005.581770 10.512897 -3471.509270 -0.00000005 down 2.41366785e-09 P1 (1) solid solid solid 0.00000000e+00 1.96798066e-09 Both original halves agree 11100 RESOLVED
1500/1 -9.040942 0.194127 1504.678090 10.906829 6071.428942 -0.00001023 down 2.45698786e-07 P1 (1) solid solid solid 1.33671130e-08 4.78030458e-07 Both original halves agree 11100 RESOLVED
2000/1 -8.934625 0.260128 2016.260210 11.126105 6358.129848 -0.00002188 down 1.12810999e-06 P1 (1) solid solid solid 0.00000000e+00 2.26358591e-06 Both original halves agree 11100 RESOLVED
2800/1 -8.778641 0.371570 2880.048575 11.646479 -18896.890795 -0.00003063 down 1.36903004e-06 P1 (1) solid solid solid 0.00000000e+00 2.96293544e-06 Both original halves agree 11100 RESOLVED
3200/1 -8.812390 0.405855 3145.792370 11.314813 17966.525220 -0.00000967 down 0.00000000e+00 P1 (1) solid solid solid 9.20619076e-08 0.00000000e+00 Both original halves agree 41100 RESOLVED
3200/2 -8.774651 0.417717 3237.733195 11.547184 -2847.213553 -0.00000986 down 0.00000000e+00 P1 (1) solid solid solid 3.23629193e-07 0.00000000e+00 Both original halves agree 41200 RESOLVED
3200/3 -8.831444 0.414939 3216.197415 11.319595 9315.658070 -0.00001215 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED
3200/4 -8.821550 0.413953 3208.560110 11.348542 10433.531946 -0.00000726 down 0.00000000e+00 P1 (1) solid solid solid 3.19763845e-08 0.00000000e+00 Both original halves agree 51400 RESOLVED
3600/1 -8.264916 0.459250 3559.654460 12.684426 8716.626283 0.00002112 up 4.98138658e-05 P1 (1) liquid liquid liquid 1.88132580e-05 8.08144736e-05 Both original halves agree 11100 RESOLVED
3600/2 -8.148644 0.451622 3500.531040 12.797163 19906.353807 0.00003556 up 7.70694485e-05 P1 (1) liquid liquid liquid 4.78177483e-05 1.06321149e-04 Both original halves agree 11200 RESOLVED
3600/3 -8.221255 0.452856 3510.091705 12.747071 9575.333306 0.00002414 up 5.88944350e-05 P1 (1) liquid liquid liquid 2.07670027e-05 9.70218674e-05 Both original halves agree 11300 RESOLVED
3600/4 -8.052242 0.462308 3583.353135 13.524091 1225.582353 0.00001776 up 1.28429587e-04 P1 (1) liquid liquid liquid 1.22802416e-04 1.34056759e-04 Both original halves agree 21400 RESOLVED
500/1 -9.291008 0.063797 494.492800 10.340291 1882.571929 0.00000008 up 1.08306212e-09 P1 (1) solid solid solid 3.55344490e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.19 K
Uncertainty = 107.80 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e6c404b9-cb30-4093-8299-cf5d119e93e2/TiC/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 50
Total wall time = 4:42:28
Total seconds = 16948
Total GPU hours = 4.71
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3399.1897778449725
STD_LMP = 107.79739267504104
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.81187879
PBE_energy_eV_per_atom = -8.83762149
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.39675237e-02 eV/atom
SEM_PBE_solid = 1.31978032e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.15115033
PBE_energy_eV_per_atom = -8.24829374
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 4.12248639e-02 eV/atom
SEM_PBE_liquid = 3.78110235e-02 eV/atom
DH_LMP_raw_PBE = 0.66072846 eV/atom
DH_LMP_PBE = 0.66072846 eV/atom
DH_PBE = 0.58932775 eV/atom
STD_DH_LMP_PBE = 4.35267862e-02 eV/atom
STD_DH_PBE = 4.00481649e-02 eV/atom
COV_DH_PBE_LMP = 1.74286889e-03 (eV/atom)^2
DH_raw_PBE = 0.58932775 eV/atom
MT_PBE = 3031.86101342 K
STD_PBE = 96.42798152 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3399.1897778449725
STD_LMP = 107.79739267504104
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.81187879
R2SCAN_energy_eV_per_atom = -11.87822583
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 1.39675237e-02 eV/atom
SEM_R2SCAN_solid = 1.42456414e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.15115033
R2SCAN_energy_eV_per_atom = -11.21675945
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 4.12248639e-02 eV/atom
SEM_R2SCAN_liquid = 4.14265732e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.66072846 eV/atom
DH_LMP_R2SCAN = 0.66072846 eV/atom
DH_R2SCAN = 0.66146638 eV/atom
STD_DH_LMP_R2SCAN = 4.35267862e-02 eV/atom
STD_DH_R2SCAN = 4.38075253e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.90640305e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.66146638 eV/atom
MT_R2SCAN = 3402.98608211 K
STD_R2SCAN = 108.02199434 K
=== DFT corrections end ===
Ti1 C1 1.0 2.6524520699999998 0.0000000000000000 1.5313941700000000 0.8841513700000000 2.5007573100000000 1.5313941700000000 -0.0000000000000000 -0.0000000000000000 3.0627893600000000 Ti C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.