Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.746981 ± 0.0654 eV/atom
72.0727 ± 6.31 kJ/mol of atoms
|
0.000219772 ± 2.05e-05
eV/(atom K)
21.2048 ± 1.98 J/(mol of atoms K)
|
| PBE |
0.719228 ± 0.0625 eV/atom
69.395 ± 6.03 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.2048 ± 1.98 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.746981 ± 0.0654 eV/atom
72.0727 ± 6.31 kJ/mol of atoms
|
0.000219772 ± 2.05e-05
eV/(atom K)
21.2048 ± 1.98 J/(mol of atoms K)
|
| R2SCAN |
0.744853 ± 0.0643 eV/atom
71.8674 ± 6.21 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.2048 ± 1.98 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:
0.0000000000000000 0.0000000000000000 14.209552240000001
12.670104620000002 5.4863133099999999 0.0000000000000000
-4.7512805499999988 13.715783160000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.210 13.807 14.515 85.693 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 6.8631274151765495E-002 -2.7452509890881799E-002
-0.0000000000000000 2.3774540191768462E-002 6.3398889699767660E-002
7.0375194313652772E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 92 184 total: 276
POSCAR_STRCT atoms = 276
Accepted radius = 14 with 276 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/bb1939b0-3228-443d-aadb-6270f5e9e372/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [92, 184]
solid atom IDs: 1:276
liquid atom IDs: 277:552
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 = -1200.217976
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 = 23864.4998
Pressure trial 2: scale=1.01
Pressure = -36316.8273
Pressure trial 3: scale=1.0050000000000001
Pressure = -6539.311254
Pressure trial 4: scale=1.0000000000000002
Pressure = 23864.7631
Pressure trial 5: scale=1.0025000000000002
Pressure = 8550.6355
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=1.0025000000000002
Pressure = 40301.0244
Pressure trial 2: scale=1.0125000000000002
Pressure = -17461.82991
Pressure trial 3: scale=1.0075000000000003
Pressure = 9943.584314
Pressure trial 4: scale=1.0100000000000002
Pressure = -5322.818274
Pressure trial 5: scale=1.0087500000000003
Pressure = 2121.97475
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=1.0087500000000003
Pressure = 127117.075
Pressure trial 2: scale=1.0187500000000003
Pressure = 71770.7438
Pressure trial 3: scale=1.0287500000000003
Pressure = 25647.54147
Pressure trial 4: scale=1.0387500000000003
Pressure = -17919.16618
Pressure trial 5: scale=1.0337500000000004
Pressure = 3759.301299
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 = 6617.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.3987930058975
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=1.0337500000000004
Pressure = 62189.49494
Pressure trial 2: scale=1.0437500000000004
Pressure = 25164.8872
Pressure trial 3: scale=1.0537500000000004
Pressure = -10152.46053
Pressure trial 4: scale=1.0487500000000005
Pressure = 3922.455656
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 = 9735.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9744.0154413835608
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=1.0487500000000005
Pressure = 37944.0023
Pressure trial 2: scale=1.0587500000000005
Pressure = 7242.457267
Pressure trial 3: scale=1.0687500000000005
Pressure = -17009.992801
Pressure trial 4: scale=1.0637500000000006
Pressure = -4788.442028
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 = 14308.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14255.124638159064
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=1.0487500000000005
Pressure = 22575.9399
Pressure trial 2: scale=1.0587500000000005
Pressure = -11331.05774
Pressure trial 3: scale=1.0537500000000006
Pressure = 7454.01291
Pressure trial 4: scale=1.0562500000000006
Pressure = 125.65235
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 = 13749.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13766.388378286589
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=1.0562500000000006
Pressure = -3606.70136
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=1.0562500000000006
Pressure = -1718.43696
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=1.0562500000000006
Pressure = 3354.26933
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=1.0637500000000006
Pressure = -8611.79601
Pressure trial 2: scale=1.0587500000000007
Pressure = 6827.1721
Pressure trial 3: scale=1.0612500000000007
Pressure = -3110.51546
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=1.0612500000000007
Pressure = -1332.66474
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=1.0612500000000007
Pressure = -3004.392678
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 = 3398.75 K
Uncertainty = 107.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.1181910107912 107.81841780583541
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 3399.1181910107912 107.81841780583541
possibilities:
current fit
0 3399.1181910107912 107.81841780583541
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 -8.155570 0.129284 1001.996011 10.589069 3560.109886 -0.00000064 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -8.085476 0.194695 1508.963270 10.742201 669.602316 -0.00000090 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -7.882753 0.256567 1988.492685 11.152465 -2458.326410 -0.00001074 down 1.32231335e-09 P1 (1) solid solid solid 0.00000000e+00 4.11630511e-09 Both original halves agree 21100 RESOLVED
2800/1 -7.790873 0.362914 2812.722385 11.357003 -2575.353126 -0.00002254 down 6.44096792e-07 P1 (1) solid solid solid 0.00000000e+00 1.18943751e-06 Both original halves agree 21100 RESOLVED
3200/1 -7.780700 0.412602 3197.823575 11.298767 13034.578630 -0.00001178 down 1.04925081e-06 P1 (1) solid solid solid 0.00000000e+00 2.06920640e-06 Both original halves agree 41100 RESOLVED
3200/2 -7.739119 0.412498 3197.013645 11.383865 12945.174165 -0.00001021 down 2.96859845e-07 P1 (1) solid solid solid 4.56530055e-08 5.48066684e-07 Both original halves agree 41200 RESOLVED
3200/3 -7.798440 0.414045 3209.004815 11.250790 18629.039615 -0.00000855 down 3.27391536e-07 P1 (1) solid solid solid 1.38525183e-07 5.16257890e-07 Both original halves agree 61300 RESOLVED
3200/4 -7.758100 0.414905 3215.669235 11.377197 10484.601445 -0.00001683 down 0.00000000e+00 P1 (1) solid solid solid 6.98553942e-08 0.00000000e+00 Both original halves agree 31400 RESOLVED
3600/1 -7.095625 0.458320 3552.149675 13.170496 7325.966005 0.00000881 up 5.14803603e-05 P1 (1) liquid liquid liquid 1.91875366e-05 8.37731840e-05 Both original halves agree 21100 RESOLVED
3600/2 -6.952791 0.464610 3600.903030 13.626868 8486.752799 0.00002082 up 8.43755058e-05 P1 (1) liquid liquid liquid 7.61921559e-05 9.25588558e-05 Both original halves agree 21200 RESOLVED
3600/3 -7.187026 0.466686 3616.995710 12.941180 2396.530816 0.00000301 up 4.19910573e-05 P1 (1) liquid liquid liquid 1.74243682e-05 6.65577464e-05 Both original halves agree 31300 RESOLVED
3600/4 -6.928017 0.464527 3600.258720 13.971171 -8351.157560 0.00001136 up 1.09474732e-04 P1 (1) liquid liquid liquid 9.88233990e-05 1.20126065e-04 Both original halves agree 41400 RESOLVED
500/1 -8.222501 0.064405 499.160412 10.466786 1232.206967 0.00000007 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.44605983e-09 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 = 3398.89 K
Uncertainty = 107.87 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bb1939b0-3228-443d-aadb-6270f5e9e372/ZrB2/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 49
Total wall time = 5:42:36
Total seconds = 20556
Total GPU hours = 5.71
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3398.885446521621
STD_LMP = 107.86854165530009
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.76942314
PBE_energy_eV_per_atom = -7.80626450
N_solid_PBE = 4
SEM_lammps_solid_PBE = 5.26192752e-03 eV/atom
SEM_PBE_solid = 5.73263049e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.02244248
PBE_energy_eV_per_atom = -7.08703631
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 6.52212939e-02 eV/atom
SEM_PBE_liquid = 6.22602896e-02 eV/atom
DH_LMP_raw_PBE = 0.74698066 eV/atom
DH_LMP_PBE = 0.74698066 eV/atom
DH_PBE = 0.71922819 eV/atom
STD_DH_LMP_PBE = 6.54332106e-02 eV/atom
STD_DH_PBE = 6.25236493e-02 eV/atom
COV_DH_PBE_LMP = 4.09006684e-03 (eV/atom)^2
DH_raw_PBE = 0.71922819 eV/atom
MT_PBE = 3272.60713060 K
STD_PBE = 104.08623345 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3398.885446521621
STD_LMP = 107.86854165530009
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.76942314
R2SCAN_energy_eV_per_atom = -13.01490264
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 5.26192752e-03 eV/atom
SEM_R2SCAN_solid = 5.96024381e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.02244248
R2SCAN_energy_eV_per_atom = -12.27004961
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 6.52212939e-02 eV/atom
SEM_R2SCAN_liquid = 6.40560684e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.74698066 eV/atom
DH_LMP_R2SCAN = 0.74698066 eV/atom
DH_R2SCAN = 0.74485304 eV/atom
STD_DH_LMP_R2SCAN = 6.54332106e-02 eV/atom
STD_DH_R2SCAN = 6.43327631e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.20831351e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.74485304 eV/atom
MT_R2SCAN = 3389.20439861 K
STD_R2SCAN = 107.86885889 K
=== DFT corrections end ===
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.