Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.549555 ± 0.0476 eV/atom
53.024 ± 4.59 kJ/mol of atoms
|
0.000156127 ± 1.44e-05
eV/(atom K)
15.064 ± 1.39 J/(mol of atoms K)
|
| PBE |
0.543516 ± 0.0449 eV/atom
52.4413 ± 4.34 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
15.064 ± 1.39 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.549555 ± 0.0476 eV/atom
53.024 ± 4.59 kJ/mol of atoms
|
0.000156127 ± 1.44e-05
eV/(atom K)
15.064 ± 1.39 J/(mol of atoms K)
|
| R2SCAN |
0.578066 ± 0.0494 eV/atom
55.7749 ± 4.76 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
15.064 ± 1.39 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) |
42.4866 J/(mol of atoms K)
0.000440343 eV/(atom K)
|
42.4866 J/(mol of atoms K)
0.000440343 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
42.4866 J/(mol of atoms K)
0.000440343 eV/(atom K)
|
42.4866 J/(mol of atoms K)
0.000440343 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] |
|---|---|---|
| 13.4317 ± 0.17 | 16.0561 ± 0.209 | 2.62446 ± 0.264 |
=======================================================================================================
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:
5.5257063799999999 0.0000000000000000 -12.761071910000002
11.972363829999999 -5.2096852599999997 4.7854038599999997
-4.6047552999999999 -13.024213150000000 -1.5951366399999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.906 13.906 13.906 88.492 91.508 88.492
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
2.6295138205680607E-002 6.1870879722993107E-002 -2.4748351889197238E-002
-1.0937245035658046E-003 -2.5155866840379799E-002 -6.6717723467167811E-002
-6.6977193850315739E-002 2.6790877540126292E-002 -1.0716351016050518E-002
In SUPER-cell, number of atoms: 117 117 total: 234
POSCAR_STRCT atoms = 234
Accepted radius = 14 with 234 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b40ed2f5-75d0-4958-9eca-8cfc86f6ae43/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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 = -6504.47732
Pressure trial 2: scale=0.995
Pressure = 25962.6544
Pressure trial 3: scale=0.9974999999999999
Pressure = 9772.10656
Pressure trial 4: scale=0.9999999999999999
Pressure = -6504.46928
Pressure trial 5: scale=0.9987499999999999
Pressure = 1626.617647
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=0.9987499999999999
Pressure = 28590.1274
Pressure trial 2: scale=1.0087499999999998
Pressure = -35747.035
Pressure trial 3: scale=1.00375
Pressure = -4224.902615
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=1.00375
Pressure = 27050.3553
Pressure trial 2: scale=1.01375
Pressure = -36489.1706
Pressure trial 3: scale=1.00875
Pressure = -5443.626534
Pressure trial 4: scale=1.0037500000000001
Pressure = 26368.181
Pressure trial 5: scale=1.00625
Pressure = 11658.68149
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=1.00625
Pressure = 57446.8098
Pressure trial 2: scale=1.01625
Pressure = -7812.62112
Pressure trial 3: scale=1.0112500000000002
Pressure = 17201.57599
Pressure trial 4: scale=1.0137500000000002
Pressure = -3341.90501
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 = 6626.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.4462552740133
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=1.0137500000000002
Pressure = 179282.892
Pressure trial 2: scale=1.0237500000000002
Pressure = 113807.3172
Pressure trial 3: scale=1.0337500000000002
Pressure = 63587.87393
Pressure trial 4: scale=1.0437500000000002
Pressure = 35788.7256
Pressure trial 5: scale=1.0537500000000002
Pressure = 9616.91291
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 = 9761.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9750.6125937526158
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=1.0537500000000002
Pressure = 43659.6323
Pressure trial 2: scale=1.0637500000000002
Pressure = 23909.4429
Pressure trial 3: scale=1.0737500000000002
Pressure = -4905.24033
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 = 14259.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14317.539677338509
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=1.0537500000000002
Pressure = 30909.80158
Pressure trial 2: scale=1.0637500000000002
Pressure = -2531.19255
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 = 13769.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13783.032058888028
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=1.0637500000000002
Pressure = -1762.997908
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=1.0637500000000002
Pressure = -12323.94366
Pressure trial 2: scale=1.0587500000000003
Pressure = 7184.92157
Pressure trial 3: scale=1.0612500000000002
Pressure = 9718.6899
Pressure trial 4: scale=1.0637500000000002
Pressure = -5170.22854
Pressure trial 5: scale=1.0625000000000002
Pressure = -2220.76085
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=1.0625000000000002
Pressure = 9344.80442
Pressure trial 2: scale=1.0725000000000002
Pressure = -21122.9264
Pressure trial 3: scale=1.0675000000000003
Pressure = -15843.52396
Pressure trial 4: scale=1.0625000000000004
Pressure = 1276.10082
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=1.0737500000000002
Pressure = 2150.57122
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=1.0737500000000002
Pressure = -7037.932854
Pressure trial 2: scale=1.0687500000000003
Pressure = 2382.732382
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=1.0687500000000003
Pressure = 5728.298345
Pressure trial 2: scale=1.0787500000000003
Pressure = -11691.98352
Pressure trial 3: scale=1.0737500000000004
Pressure = -4754.632209
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': 10, 'liquid': 3}
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 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3580.90 K
Uncertainty = 10252.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10241.461807761765
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 1 3 4
=== 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
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 resolved; 4/8 attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 4/4 resolved; 4/8 attempts
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=1.0737500000000004
Pressure = 16548.4272
Pressure trial 2: scale=1.0837500000000004
Pressure = -7738.937597
Pressure trial 3: scale=1.0787500000000005
Pressure = 10768.8569
Pressure trial 4: scale=1.0812500000000005
Pressure = -5875.53602
Pressure trial 5: scale=1.0800000000000005
Pressure = -5368.01141
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 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
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3579.78 K
Uncertainty = 10809.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10817.682831843153
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 1 3 4
4000 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
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 resolved; 4/8 attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 4/4 resolved; 4/8 attempts
3600, 3600, 4
Adaptive temp step = 100
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=1.0800000000000005
Pressure = 2301.36089
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0800000000000005
Pressure = -3051.36223
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=1.0800000000000005
Pressure = -69.21614
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 resolved; 4/8 attempts
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
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
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.05 K
Uncertainty = 110.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.0350732120228 110.97503578389818
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 1 3 4
4000 0 4 4
current fit
1 3519.0350732120228 110.97503578389818
possibilities:
current fit
0 3519.0350732120228 110.97503578389818
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 -10.767811 0.129332 1002.695731 12.034355 -1302.053034 0.00000029 up 0.00000000e+00 P-1 (2) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.702723 0.192073 1489.126820 12.158999 3474.999598 -0.00000003 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 1.35666490e-08 Both original halves agree 11100 RESOLVED
2000/1 -10.619521 0.256957 1992.159300 12.359667 2667.714764 0.00000011 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.425154 0.364974 2829.608085 12.985518 -15327.209770 -0.00003293 down 2.92109105e-07 P1 (1) solid solid solid 1.20188154e-07 4.64030057e-07 Both original halves agree 11100 RESOLVED
3200/1 -10.386246 0.411418 3189.687320 12.864867 20693.217000 -0.00002113 down 5.71769970e-07 P1 (1) solid solid solid 1.42435314e-08 1.12929641e-06 Both original halves agree 21100 RESOLVED
3200/2 -10.341306 0.419151 3249.633900 13.282163 16902.089635 -0.00001780 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED
3200/3 -10.257250 0.417473 3236.628150 13.746367 -47935.144400 -0.00002682 down 2.73770791e-07 P1 (1) solid solid solid 1.37560905e-08 3.06049240e-07 Both original halves agree 11300 RESOLVED
3200/4 -10.434110 0.409707 3176.417715 12.745433 18941.642400 -0.00002361 down 4.03884675e-08 P1 (1) solid solid solid 7.15451354e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED
3600/1 -9.758092 0.465591 3609.684595 16.471850 12060.621560 0.00000951 up 3.63489625e-05 P1 (1) liquid liquid liquid 4.06085433e-05 3.20893817e-05 Both original halves agree 31100 RESOLVED
3600/2 -9.794714 0.462067 3582.361490 16.071472 14235.719080 0.00001211 up 2.31698703e-05 P1 (1) liquid liquid liquid 1.82335409e-05 2.81061996e-05 Both original halves agree 21200 RESOLVED
3600/3 -10.186481 0.461079 3574.698820 13.926247 -199.010945 -0.00000786 down 8.97923154e-07 P1 (1) solid solid solid 7.79722691e-08 1.71787404e-06 Both original halves agree 41300 RESOLVED
3600/4 -9.814999 0.460860 3572.999810 15.671205 32325.776850 0.00000660 up 1.44438994e-05 P1 (1) liquid liquid liquid 1.24560223e-05 1.64317766e-05 Both original halves agree 31400 RESOLVED
4000/1 -9.694058 0.508419 3941.723545 16.398681 24882.502350 0.00001641 up 5.88396897e-05 P1 (1) liquid liquid liquid 5.33030235e-05 6.43763558e-05 Both original halves agree 11100 RESOLVED
4000/2 -9.699810 0.507472 3934.380665 16.212279 29352.878000 0.00002407 up 5.44120272e-05 P1 (1) liquid liquid liquid 3.58019552e-05 7.30220992e-05 Both original halves agree 11200 RESOLVED
4000/3 -9.724464 0.511945 3969.059475 15.995934 31485.382650 0.00002611 up 4.34557872e-05 P1 (1) liquid liquid liquid 4.93077424e-05 3.76038320e-05 Both original halves agree 11300 RESOLVED
4000/4 -9.729433 0.512207 3971.093960 15.983161 35088.830450 0.00002146 up 5.09958291e-05 P1 (1) liquid liquid liquid 4.89992146e-05 5.29924436e-05 Both original halves agree 11400 RESOLVED
500/1 -10.830611 0.064945 503.513039 11.865913 628.152933 -0.00000012 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
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.92 K
Uncertainty = 110.52 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b40ed2f5-75d0-4958-9eca-8cfc86f6ae43/HfN/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 68
Total wall time = 4:13:39
Total seconds = 15219
Total GPU hours = 4.23
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3519.920320461994
STD_LMP = 110.52168404030772
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.32965974
PBE_energy_eV_per_atom = -11.75541740
N_solid_PBE = 5
SEM_lammps_solid_PBE = 4.21116058e-02 eV/atom
SEM_PBE_solid = 3.94516297e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.78010513
PBE_energy_eV_per_atom = -11.21190141
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 2.22369185e-02 eV/atom
SEM_PBE_liquid = 2.15294366e-02 eV/atom
DH_LMP_raw_PBE = 0.54955462 eV/atom
DH_LMP_PBE = 0.54955462 eV/atom
DH_PBE = 0.54351599 eV/atom
STD_DH_LMP_PBE = 4.76221366e-02 eV/atom
STD_DH_PBE = 4.49438285e-02 eV/atom
COV_DH_PBE_LMP = 2.13899147e-03 (eV/atom)^2
Cp_solid_PBE = 4.40342949e-04 eV/atom/K
Cp_liquid_PBE = 4.40342949e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.54351599 eV/atom
MT_PBE = 3481.24267057 K
STD_PBE = 110.66389208 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3519.920320461994
STD_LMP = 110.52168404030772
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.32965974
R2SCAN_energy_eV_per_atom = -29.93155978
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 4.21116058e-02 eV/atom
SEM_R2SCAN_solid = 4.30887482e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.78010513
R2SCAN_energy_eV_per_atom = -29.35349356
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 2.22369185e-02 eV/atom
SEM_R2SCAN_liquid = 2.40910428e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.54955462 eV/atom
DH_LMP_R2SCAN = 0.54955462 eV/atom
DH_R2SCAN = 0.57806621 eV/atom
STD_DH_LMP_R2SCAN = 4.76221366e-02 eV/atom
STD_DH_R2SCAN = 4.93661682e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.34853290e-03 (eV/atom)^2
Cp_solid_R2SCAN = 4.40342949e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.40342949e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.57806621 eV/atom
MT_R2SCAN = 3702.53830789 K
STD_R2SCAN = 117.23172014 K
=== DFT corrections end ===
Hf1 N1 1.0 2.7628531900000000 0.0000000000000000 1.5951346200000001 0.9209510600000000 2.6048426299999998 1.5951346200000001 0.0000000000000000 0.0000000000000000 3.1902682300000000 Hf N 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
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