Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.906188 ± 0.0187 eV/atom
87.4339 ± 1.8 kJ/mol of atoms
|
0.000221072 ± 5.32e-06
eV/(atom K)
21.3302 ± 0.513 J/(mol of atoms K)
|
| PBE |
0.847843 ± 0.0157 eV/atom
81.8044 ± 1.52 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.3302 ± 0.513 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.906188 ± 0.0187 eV/atom
87.4339 ± 1.8 kJ/mol of atoms
|
0.000221072 ± 5.32e-06
eV/(atom K)
21.3302 ± 0.513 J/(mol of atoms K)
|
| R2SCAN |
0.93808 ± 0.0176 eV/atom
90.5109 ± 1.7 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.3302 ± 0.513 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] |
|---|---|---|
| 13.9242 ± 0.0839 | 16.8479 ± 0.49 | 2.92367 ± 0.5 |
=======================================================================================================
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:
-1.2450068999999999 -1.6298155800000003 14.059595999999999
10.669753979999996 -11.408709060000000 1.7049999999999997E-004
10.420752600000000 9.7788934800000007 2.8120897000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.208 15.621 14.565 90.095 87.057 88.628
In UNIT-cell, number of atoms: 4 3 1 total: 8
Inverse Matrix is:
-9.9414100240528200E-003 4.4021373374213059E-002 4.9701367265906439E-002
-9.2964598801510701E-003 -4.6482299400755371E-002 4.6482299400755357E-002
6.9167802600644424E-002 -1.4901325869679503E-003 9.7894790819781311E-003
In SUPER-cell, number of atoms: 132 99 33 total: 264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [132, 99, 33]
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 = -5392.36661
Pressure trial 2: scale=0.995
Pressure = 24048.1449
Pressure trial 3: scale=0.9974999999999999
Pressure = 9150.84321
Pressure trial 4: scale=0.9999999999999999
Pressure = -5392.37634
Pressure trial 5: scale=0.9987499999999999
Pressure = 1830.807162
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 = 23695.4653
Pressure trial 2: scale=1.0087499999999998
Pressure = -35704.3698
Pressure trial 3: scale=1.00375
Pressure = -6915.78543
Pressure trial 4: scale=0.9987499999999999
Pressure = 23695.6566
Pressure trial 5: scale=1.00125
Pressure = 8250.42176
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.00125
Pressure = 36482.0411
Pressure trial 2: scale=1.01125
Pressure = -20035.3774
Pressure trial 3: scale=1.00625
Pressure = 5011.62002
Pressure trial 4: scale=1.00875
Pressure = -7303.60436
Pressure trial 5: scale=1.0075
Pressure = -2715.110752
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0075
Pressure = 91692.0467
Pressure trial 2: scale=1.0175
Pressure = 48259.2435
Pressure trial 3: scale=1.0275
Pressure = -15112.36589
Pressure trial 4: scale=1.0225000000000002
Pressure = 4501.590017
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 = 6608.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.3844680651946
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=1.0225000000000002
Pressure = 95395.5553
Pressure trial 2: scale=1.0325000000000002
Pressure = 49586.36849
Pressure trial 3: scale=1.0425000000000002
Pressure = 4903.3936
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 = 9743.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9747.3501089774545
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=1.0425000000000002
Pressure = 48226.7514
Pressure trial 2: scale=1.0525000000000002
Pressure = 5569.759206
Pressure trial 3: scale=1.0625000000000002
Pressure = -15418.845828
Pressure trial 4: scale=1.0575000000000003
Pressure = -2958.2113
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 = 12787.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12744.991073642532
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=1.0575000000000003
Pressure = 31936.49921
Pressure trial 2: scale=1.0675000000000003
Pressure = -5693.477214
Pressure trial 3: scale=1.0625000000000004
Pressure = 8066.43705
Pressure trial 4: scale=1.0650000000000004
Pressure = 11413.14272
Pressure trial 5: scale=1.0675000000000003
Pressure = 401.332534
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 = 17758.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17758.724179078134
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=1.0675000000000003
Pressure = -10248.86816
Pressure trial 2: scale=1.0625000000000004
Pressure = -8884.81265
Pressure trial 3: scale=1.0575000000000006
Pressure = 3811.088187
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 7, '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
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16668.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16688.267498985115
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = 3008.039955
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = 4627.95279
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = 6965.47653
Pressure trial 2: scale=1.0675000000000006
Pressure = -13647.1311
Pressure trial 3: scale=1.0625000000000007
Pressure = -6482.0612
Pressure trial 4: scale=1.0575000000000008
Pressure = 6231.62655
Pressure trial 5: scale=1.0600000000000007
Pressure = 5865.19128
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Pressure trial 1: scale=1.0675000000000003
Pressure = 1198.142
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4400 1200 ...
Pressure trial 1: scale=1.0675000000000003
Pressure = -5966.265163
Pressure trial 2: scale=1.0625000000000004
Pressure = 9039.5753
Pressure trial 3: scale=1.0650000000000004
Pressure = -3835.990187
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4400 1300 ...
Pressure trial 1: scale=1.0650000000000004
Pressure = 7980.7166
Pressure trial 2: scale=1.0750000000000004
Pressure = -20710.983447
Pressure trial 3: scale=1.0700000000000005
Pressure = -3593.516589
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': 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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4198.93 K
Uncertainty = 106.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.1494363922384 106.61858427321542
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 4 0 4
4400 0 4 4
current fit
1 4199.1494363922384 106.61858427321542
possibilities:
current fit
0 4199.1494363922384 106.61858427321542
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 -10.549622 0.129342 1002.534586 12.649797 1387.217015 -0.00000011 down 7.99308797e-09 P1 (1) solid solid solid 7.10222298e-09 5.70256690e-09 Both original halves agree 11100 RESOLVED
1500/1 -10.480761 0.193449 1499.426305 12.826057 -2412.311074 0.00000011 up 0.00000000e+00 P1 (1) solid solid solid 8.18878833e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.349238 0.257661 1997.131470 12.972015 14785.177440 -0.00001036 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.179935 0.366001 2836.876135 13.428655 5853.974776 -0.00003309 down 0.00000000e+00 P1 (1) solid solid solid 9.16061684e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -9.989267 0.469329 3637.774465 14.155643 -27849.779850 -0.00004620 down 0.00000000e+00 P1 (1) solid solid solid 7.39912745e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
4000/1 -10.027978 0.521204 4039.860935 13.866824 -41.269225 -0.00001384 down 5.08761930e-07 P1 (1) solid solid solid 1.01662775e-07 9.15861086e-07 Both original halves agree 41100 RESOLVED
4000/2 -10.020420 0.517771 4013.251860 13.863178 4326.653870 -0.00001884 down 0.00000000e+00 P1 (1) solid solid solid 9.66070626e-08 0.00000000e+00 Both original halves agree 31200 RESOLVED
4000/3 -10.060931 0.520641 4035.500520 13.686349 14001.405785 -0.00003136 down 4.11341642e-08 P1 (1) solid solid solid 0.00000000e+00 6.89535701e-08 Both original halves agree 21300 RESOLVED
4000/4 -10.047471 0.521574 4042.725070 13.775980 8821.372235 -0.00000959 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61400 RESOLVED
4400/1 -9.223019 0.554622 4298.887860 15.915276 24569.805250 0.00003811 up 4.82415964e-05 P1 (1) liquid liquid liquid 3.55793226e-05 6.09038702e-05 Both original halves agree 11100 RESOLVED
4400/2 -9.278658 0.553370 4289.181435 15.741248 22062.153415 0.00003195 up 4.86223664e-05 P1 (1) liquid liquid liquid 1.87146115e-05 7.85301214e-05 Both original halves agree 11200 RESOLVED
4400/3 -9.081321 0.561578 4352.800350 16.896847 7001.939200 0.00002754 up 8.98767906e-05 P1 (1) liquid liquid liquid 8.68807241e-05 9.28728571e-05 Both original halves agree 21300 RESOLVED
4400/4 -9.069620 0.565885 4386.180605 17.255646 2849.518541 0.00002250 up 8.51617725e-05 P1 (1) liquid liquid liquid 7.60783157e-05 9.42452293e-05 Both original halves agree 21400 RESOLVED
500/1 -10.613464 0.064025 496.259607 12.515561 461.177660 0.00000016 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.00 K
Uncertainty = 106.85 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 62
Total wall time = 4:14:40
Total seconds = 15280
Total GPU hours = 4.24
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [132, 99, 33]
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: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4199.1584941238216 106.78438542811668
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 4 0 4
4400 0 4 4
current fit
1 4199.1584941238216 106.78438542811668
possibilities:
current fit
0 4199.1584941238216 106.78438542811668
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4200, 4200, 4
Adaptive temp step = 100
4200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/1, step_param=1000
Pressure trial 1: scale=1.0600000000000007
Pressure = 9202.30739
Pressure trial 2: scale=1.0700000000000007
Pressure = -13588.79321
Pressure trial 3: scale=1.0650000000000008
Pressure = 1617.11109
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/2, step_param=1100
Pressure trial 1: scale=1.0650000000000008
Pressure = -5248.029315
Pressure trial 2: scale=1.060000000000001
Pressure = 7521.80656
Pressure trial 3: scale=1.0625000000000009
Pressure = -330.68101
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/3, step_param=1200
Pressure trial 1: scale=1.0625000000000009
Pressure = 3220.432994
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/4, step_param=1300
Pressure trial 1: scale=1.0625000000000009
Pressure = 8122.9676
Pressure trial 2: scale=1.072500000000001
Pressure = -20485.717645
Pressure trial 3: scale=1.067500000000001
Pressure = -11908.91015
Pressure trial 4: scale=1.062500000000001
Pressure = 3201.36204
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 4200 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 4099.0637733220565 50.829294344697637
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 4 0 4
4200 0 4 4
4400 0 4 4
current fit
1 4099.0637733220565 50.829294344697637
possibilities:
current fit
0 4099.0637733220565 50.829294344697637
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 -10.549622 0.129342 1002.534586 12.649797 1387.217015 -0.00000011 down 7.99308797e-09 P1 (1) solid solid solid 7.10222298e-09 5.70256690e-09 Both original halves agree 11100 RESOLVED
1500/1 -10.480761 0.193449 1499.426305 12.826057 -2412.311074 0.00000011 up 0.00000000e+00 P1 (1) solid solid solid 8.18878833e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.349238 0.257661 1997.131470 12.972015 14785.177440 -0.00001036 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.179935 0.366001 2836.876135 13.428655 5853.974776 -0.00003309 down 0.00000000e+00 P1 (1) solid solid solid 9.16061684e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -9.989267 0.469329 3637.774465 14.155643 -27849.779850 -0.00004620 down 0.00000000e+00 P1 (1) solid solid solid 7.39912745e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
4000/1 -10.027978 0.521204 4039.860935 13.866824 -41.269225 -0.00001384 down 5.08761930e-07 P1 (1) solid solid solid 1.01662775e-07 9.15861086e-07 Both original halves agree 41100 RESOLVED
4000/2 -10.020420 0.517771 4013.251860 13.863178 4326.653870 -0.00001884 down 0.00000000e+00 P1 (1) solid solid solid 9.66070626e-08 0.00000000e+00 Both original halves agree 31200 RESOLVED
4000/3 -10.060931 0.520641 4035.500520 13.686349 14001.405785 -0.00003136 down 4.11341642e-08 P1 (1) solid solid solid 0.00000000e+00 6.89535701e-08 Both original halves agree 21300 RESOLVED
4000/4 -10.047471 0.521574 4042.725070 13.775980 8821.372235 -0.00000959 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61400 RESOLVED
4200/1 -9.107033 0.539018 4177.936585 17.116045 -3647.070010 0.00002053 up 8.93070500e-05 P1 (1) liquid liquid liquid 9.83526938e-05 8.02614062e-05 Both original halves agree 31100 RESOLVED
4200/2 -9.175139 0.537687 4167.617245 16.258525 15059.751890 0.00002539 up 7.16443188e-05 P1 (1) liquid liquid liquid 6.14945969e-05 8.17940407e-05 Both original halves agree 21200 RESOLVED
4200/3 -9.114989 0.540915 4192.640050 17.088742 -4083.129912 0.00001860 up 9.60815227e-05 P1 (1) liquid liquid liquid 1.03918386e-04 8.82446595e-05 Both original halves agree 31300 RESOLVED
4200/4 -9.158337 0.538877 4176.841300 16.397394 14407.928077 0.00002391 up 7.86899345e-05 P1 (1) liquid liquid liquid 5.47819459e-05 1.02597923e-04 Both original halves agree 21400 RESOLVED
4400/1 -9.223019 0.554622 4298.887860 15.915276 24569.805250 0.00003811 up 4.82415964e-05 P1 (1) liquid liquid liquid 3.55793226e-05 6.09038702e-05 Both original halves agree 11100 RESOLVED
4400/2 -9.278658 0.553370 4289.181435 15.741248 22062.153415 0.00003195 up 4.86223664e-05 P1 (1) liquid liquid liquid 1.87146115e-05 7.85301214e-05 Both original halves agree 11200 RESOLVED
4400/3 -9.081321 0.561578 4352.800350 16.896847 7001.939200 0.00002754 up 8.98767906e-05 P1 (1) liquid liquid liquid 8.68807241e-05 9.28728571e-05 Both original halves agree 21300 RESOLVED
4400/4 -9.069620 0.565885 4386.180605 17.255646 2849.518541 0.00002250 up 8.51617725e-05 P1 (1) liquid liquid liquid 7.60783157e-05 9.42452293e-05 Both original halves agree 21400 RESOLVED
500/1 -10.613464 0.064025 496.259607 12.515561 461.177660 0.00000016 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 77
Total wall time = 5:34:35
Total seconds = 20075
Total GPU hours = 5.58
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 4099.0637733220565
STD_LMP = 50.82929434469764
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.04567235
PBE_energy_eV_per_atom = -11.47756044
N_solid_PBE = 4
SEM_lammps_solid_PBE = 5.50044548e-03 eV/atom
SEM_PBE_solid = 4.69195618e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.13948385
PBE_energy_eV_per_atom = -10.62971707
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.78689624e-02 eV/atom
SEM_PBE_liquid = 1.50243216e-02 eV/atom
DH_LMP_raw_PBE = 0.90618849 eV/atom
DH_LMP_PBE = 0.90618849 eV/atom
DH_PBE = 0.84784337 eV/atom
STD_DH_LMP_PBE = 1.86963825e-02 eV/atom
STD_DH_PBE = 1.57399077e-02 eV/atom
COV_DH_PBE_LMP = 2.92075769e-04 (eV/atom)^2
DH_raw_PBE = 0.84784337 eV/atom
MT_PBE = 3835.14475267 K
STD_PBE = 49.08013762 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 4099.0637733220565
STD_LMP = 50.82929434469764
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.04567235
R2SCAN_energy_eV_per_atom = -29.58795022
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 5.50044548e-03 eV/atom
SEM_R2SCAN_solid = 5.63959374e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.13948385
R2SCAN_energy_eV_per_atom = -28.64987054
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.78689624e-02 eV/atom
SEM_R2SCAN_liquid = 1.66476558e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.90618849 eV/atom
DH_LMP_R2SCAN = 0.90618849 eV/atom
DH_R2SCAN = 0.93807967 eV/atom
STD_DH_LMP_R2SCAN = 1.86963825e-02 eV/atom
STD_DH_R2SCAN = 1.75769583e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.23923748e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.93807967 eV/atom
MT_R2SCAN = 4243.32071565 K
STD_R2SCAN = 55.06801378 K
=== DFT corrections end ===
Hf4 C3 N1 1.0 10.6697539799999994 -1.6298155800000000 0.0001705000000000 10.6697539799999994 1.6298155800000000 0.0001705000000000 10.4207526000000001 0.0000000000000000 2.8120897000000000 Hf C N 4 3 1 direct 0.8744525700000000 0.8744525700000000 0.8744525700000000 Hf 0.1255474300000000 0.1255474300000000 0.1255474300000000 Hf 0.3762118600000000 0.3762118600000000 0.3762118600000000 Hf 0.6237881400000000 0.6237881400000000 0.6237881400000000 Hf 0.2518287200000000 0.2518287200000000 0.2518287200000000 C 0.5000000000000000 0.5000000000000000 0.5000000000000000 C 0.7481712800000000 0.7481712800000000 0.7481712800000000 C 0.0000000000000000 0.0000000000000000 -0.0000000000000000 N
No output files have been received yet.