Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.836862 ± 0.0551 eV/atom
80.7449 ± 5.32 kJ/mol of atoms
|
0.000213634 ± 1.54e-05
eV/(atom K)
20.6125 ± 1.49 J/(mol of atoms K)
|
| PBE |
0.783417 ± 0.0529 eV/atom
75.5882 ± 5.11 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
20.6125 ± 1.49 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.836862 ± 0.0551 eV/atom
80.7449 ± 5.32 kJ/mol of atoms
|
0.000213634 ± 1.54e-05
eV/(atom K)
20.6125 ± 1.49 J/(mol of atoms K)
|
| R2SCAN |
0.86657 ± 0.0586 eV/atom
83.6113 ± 5.65 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
20.6125 ± 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) |
11.3563 J/(mol of atoms K)
0.0001177 eV/(atom K)
|
11.3563 J/(mol of atoms K)
0.0001177 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
11.3563 J/(mol of atoms K)
0.0001177 eV/(atom K)
|
11.3563 J/(mol of atoms K)
0.0001177 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] |
|---|---|---|
| 14.1067 ± 0.137 | 15.9423 ± 0.402 | 1.83558 ± 0.399 |
=======================================================================================================
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:
5.6758074699999996 8.0268046500000008 9.8307878399999993
11.351614970000000 -8.0268046500000008 8.8817841970012523E-016
5.6758074699999996 8.0268046500000008 -9.8307878400000011
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.903 13.903 13.903 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
2.9364397445465620E-002 5.8728794890931239E-002 2.9364397445465627E-002
4.1527525355556934E-002 -4.1527525245808161E-002 4.1527525355556927E-002
5.0860623597792955E-002 0.0000000000000000 -5.0860623597792955E-002
In SUPER-cell, number of atoms: 108 108 total: 216
POSCAR_STRCT atoms = 216
Accepted radius = 14 with 216 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9def32a3-a719-4c50-876c-f92c265f72b0/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [108, 108]
solid atom IDs: 1:216
liquid atom IDs: 217:432
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 = -4203.996992
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 = 15725.1002
Pressure trial 2: scale=1.01
Pressure = -42010.9986
Pressure trial 3: scale=1.0050000000000001
Pressure = -13616.0362
Pressure trial 4: scale=1.0000000000000002
Pressure = 15724.9951
Pressure trial 5: scale=1.0025000000000002
Pressure = 1031.879566
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 = 43069.7541
Pressure trial 2: scale=1.0125000000000002
Pressure = -9617.40668
Pressure trial 3: scale=1.0075000000000003
Pressure = 13894.64363
Pressure trial 4: scale=1.0100000000000002
Pressure = -1835.361457
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=1.0100000000000002
Pressure = 80513.7621
Pressure trial 2: scale=1.0200000000000002
Pressure = 35656.5563
Pressure trial 3: scale=1.0300000000000002
Pressure = -11269.30136
Pressure trial 4: scale=1.0250000000000004
Pressure = 6304.85808
Pressure trial 5: scale=1.0275000000000003
Pressure = -7010.96929
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 = 6607.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.0038342601665
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=1.0275000000000003
Pressure = 52477.11388
Pressure trial 2: scale=1.0375000000000003
Pressure = 7644.683433
Pressure trial 3: scale=1.0475000000000003
Pressure = -20333.37605
Pressure trial 4: scale=1.0425000000000004
Pressure = 285.61602
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 = 9727.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9720.3179448284100
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=1.0425000000000004
Pressure = 29064.7394
Pressure trial 2: scale=1.0525000000000004
Pressure = -7180.979848
Pressure trial 3: scale=1.0475000000000005
Pressure = 14898.10513
Pressure trial 4: scale=1.0500000000000005
Pressure = 10622.74973
Pressure trial 5: scale=1.0525000000000004
Pressure = -1816.45541
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 resolved; 1/5 attempts
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 = 12759.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12758.856231938957
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0525000000000004
Pressure = 23518.3786
Pressure trial 2: scale=1.0625000000000004
Pressure = -1737.05488
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17748.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17719.778997267000
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0625000000000004
Pressure = -17057.673505
Pressure trial 2: scale=1.0575000000000006
Pressure = -2781.37882
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 resolved; 1/5 attempts
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 = 17763.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17722.837033148571
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 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0525000000000004
Pressure = -7048.22401
Pressure trial 2: scale=1.0475000000000005
Pressure = 12887.33212
Pressure trial 3: scale=1.0500000000000005
Pressure = 603.89519
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0500000000000005
Pressure = 5390.522535
Pressure trial 2: scale=1.0600000000000005
Pressure = -23357.40085
Pressure trial 3: scale=1.0550000000000006
Pressure = -10544.425305
Pressure trial 4: scale=1.0500000000000007
Pressure = 3201.71137
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0500000000000007
Pressure = 2308.03897
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 resolved; 4/8 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0575000000000006
Pressure = -6298.24985
Pressure trial 2: scale=1.0525000000000007
Pressure = 13851.48108
Pressure trial 3: scale=1.0550000000000006
Pressure = 3998.450742
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0550000000000006
Pressure = 4826.274389
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0550000000000006
Pressure = 3540.291126
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 10, '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
3600 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3988.55 K
Uncertainty = 12438.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3988.5506708150733 12416.952419150351
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 1 3 4
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 4000.00000000000 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 4/4 resolved; 4/8 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 resolved; 4/8 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 resolved; 4/8 attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0625000000000004
Pressure = -7092.78943
Pressure trial 2: scale=1.0575000000000006
Pressure = 386.743413
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 4400/3, step_param=1200
Pressure trial 1: scale=1.0575000000000006
Pressure = 12516.7607
Pressure trial 2: scale=1.0675000000000006
Pressure = -19304.995645
Pressure trial 3: scale=1.0625000000000007
Pressure = -7795.21694
Pressure trial 4: scale=1.0575000000000008
Pressure = 9446.3038
Pressure trial 5: scale=1.0600000000000007
Pressure = 813.81758
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 4400/4, step_param=1300
Pressure trial 1: scale=1.0600000000000007
Pressure = 7324.42934
Pressure trial 2: scale=1.0700000000000007
Pressure = -24144.1894
Pressure trial 3: scale=1.0650000000000008
Pressure = -8926.82184
Pressure trial 4: scale=1.060000000000001
Pressure = 5952.93425
Pressure trial 5: scale=1.0625000000000009
Pressure = -1080.01798
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 4/4 resolved; 4/8 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 resolved; 4/8 attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
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 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3916.63 K
Uncertainty = 116.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3916.8033722406649 116.11357157827324
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 1 3 4
4400 0 4 4
current fit
1 3916.8033722406649 116.11357157827324
possibilities:
current fit
0 3916.8033722406649 116.11357157827324
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 -10.401011 0.129644 1005.299395 12.854616 -401.446276 0.00000019 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 9.56491057e-10 Both original halves agree 11100 RESOLVED
1500/1 -10.298288 0.191807 1487.327310 13.102872 -2780.117785 0.00000013 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.227785 0.258482 2004.339955 13.139317 16470.198885 -0.00000959 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.057764 0.366766 2844.005790 13.673024 -2941.347724 -0.00004880 down 6.92243818e-08 P1 (1) solid solid solid 1.42364528e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -9.965467 0.456684 3541.256590 13.774353 11663.053635 -0.00002717 down 7.22864800e-08 P1 (1) solid solid solid 8.02498212e-08 6.43231388e-08 Both original halves agree 21100 RESOLVED
3600/2 -9.943768 0.460046 3567.331565 13.812467 13717.441555 -0.00002666 down 2.18741355e-08 P1 (1) solid solid solid 8.82130606e-08 0.00000000e+00 Both original halves agree 21200 RESOLVED
3600/3 -9.767062 0.479889 3721.198870 14.650384 -36151.032850 -0.00004244 down 6.68744575e-07 P1 (1) solid solid solid 4.40167913e-07 8.97321238e-07 Both original halves agree 11300 RESOLVED
3600/4 -9.963397 0.464493 3601.812660 13.739216 16831.997455 -0.00003006 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED
4000/1 -9.181857 0.516868 4007.939460 15.852883 -15.599116 0.00000646 up 3.83756849e-05 P1 (1) liquid liquid liquid 1.33500854e-05 6.34012843e-05 Both original halves agree 41100 RESOLVED
4000/2 -9.849392 0.517128 4009.959800 14.093640 9463.222021 -0.00000388 down 2.14018833e-07 P1 (1) solid solid solid 4.89813621e-08 3.79056305e-07 Both original halves agree 81200 RESOLVED
4000/3 -9.142820 0.510764 3960.606915 16.000026 -1636.410756 0.00001129 up 3.66034395e-05 P1 (1) liquid liquid liquid 1.97014655e-05 5.35054134e-05 Both original halves agree 31300 RESOLVED
4000/4 -9.017532 0.511769 3968.403925 16.429458 -681.175876 0.00001163 up 7.28851779e-05 P1 (1) liquid liquid liquid 7.21296599e-05 7.36406959e-05 Both original halves agree 41400 RESOLVED
4400/1 -9.035086 0.560879 4349.218090 15.963022 23592.465395 0.00004294 up 7.38851916e-05 P1 (1) liquid liquid liquid 5.37498095e-05 9.40205737e-05 Both original halves agree 11100 RESOLVED
4400/2 -8.898308 0.560979 4349.989515 17.169106 -8505.696514 0.00002282 up 1.30316419e-04 P1 (1) liquid liquid liquid 1.13342111e-04 1.47290727e-04 Both original halves agree 21200 RESOLVED
4400/3 -8.916327 0.566622 4393.750695 17.098077 -2550.746394 0.00002366 up 1.25139511e-04 P1 (1) liquid liquid liquid 1.11409940e-04 1.38869082e-04 Both original halves agree 21300 RESOLVED
4400/4 -8.925234 0.568483 4408.176330 17.065759 -6480.333693 0.00002178 up 1.04279530e-04 P1 (1) liquid liquid liquid 9.28347675e-05 1.15724292e-04 Both original halves agree 21400 RESOLVED
500/1 -10.466464 0.064605 500.964066 12.701393 1759.009338 -0.00000008 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
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 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3917.27 K
Uncertainty = 116.89 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9def32a3-a719-4c50-876c-f92c265f72b0/HfC/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 70
Total wall time = 4:44:44
Total seconds = 17084
Total GPU hours = 4.75
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3917.2740347998933
STD_LMP = 116.88642341724308
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.91803727
PBE_energy_eV_per_atom = -11.34492216
N_solid_PBE = 5
SEM_lammps_solid_PBE = 3.07449617e-02 eV/atom
SEM_PBE_solid = 2.86732886e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.08117523
PBE_energy_eV_per_atom = -10.56150541
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 4.57327539e-02 eV/atom
SEM_PBE_liquid = 4.44700895e-02 eV/atom
DH_LMP_raw_PBE = 0.83686204 eV/atom
DH_LMP_PBE = 0.83686204 eV/atom
DH_PBE = 0.78341674 eV/atom
STD_DH_LMP_PBE = 5.51066008e-02 eV/atom
STD_DH_PBE = 5.29126294e-02 eV/atom
COV_DH_PBE_LMP = 2.91365730e-03 (eV/atom)^2
Cp_solid_PBE = 1.17699653e-04 eV/atom/K
Cp_liquid_PBE = 1.17699653e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.78341674 eV/atom
MT_PBE = 3667.10153217 K
STD_PBE = 110.00416298 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3917.2740347998933
STD_LMP = 116.88642341724308
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.91803727
R2SCAN_energy_eV_per_atom = -29.42588657
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 3.07449617e-02 eV/atom
SEM_R2SCAN_solid = 3.28999923e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.08117523
R2SCAN_energy_eV_per_atom = -28.55931649
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 4.57327539e-02 eV/atom
SEM_R2SCAN_liquid = 4.84469842e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.83686204 eV/atom
DH_LMP_R2SCAN = 0.83686204 eV/atom
DH_R2SCAN = 0.86657008 eV/atom
STD_DH_LMP_R2SCAN = 5.51066008e-02 eV/atom
STD_DH_R2SCAN = 5.85621019e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.22564519e-03 (eV/atom)^2
Cp_solid_R2SCAN = 1.17699653e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.17699653e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.86657008 eV/atom
MT_R2SCAN = 4056.33462707 K
STD_R2SCAN = 121.52194206 K
=== DFT corrections end ===
Hf1 C1 1.0 2.8379037399999998 0.0000000000000000 1.6384646400000000 0.9459679100000000 2.6756015500000001 1.6384646400000000 0.0000000000000000 0.0000000000000000 3.2769292800000001 Hf C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
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