Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.746963 ± 0.0586 eV/atom
72.0709 ± 5.66 kJ/mol of atoms
|
0.000187171 ± 1.48e-05
eV/(atom K)
18.0593 ± 1.43 J/(mol of atoms K)
|
| PBE |
0.687261 ± 0.0502 eV/atom
66.3106 ± 4.84 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.0593 ± 1.43 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.746963 ± 0.0586 eV/atom
72.0709 ± 5.66 kJ/mol of atoms
|
0.000187171 ± 1.48e-05
eV/(atom K)
18.0593 ± 1.43 J/(mol of atoms K)
|
| R2SCAN |
0.752738 ± 0.056 eV/atom
72.6282 ± 5.4 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.0593 ± 1.43 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) |
22.9726 J/(mol of atoms K)
0.000238094 eV/(atom K)
|
59.1894 J/(mol of atoms K)
0.000613455 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
22.9726 J/(mol of atoms K)
0.000238094 eV/(atom K)
|
59.1894 J/(mol of atoms K)
0.000613455 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] |
|---|---|---|
| 15.8112 ± 0.0871 | 17.522 ± 0.166 | 1.7108 ± 0.185 |
=======================================================================================================
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:
-4.6342776858999999 6.9514165286999994 -11.585694214500000
0.0000000000000000 -13.902833057600001 -4.6342776857999999
-13.902833057500001 -2.3171388428999999 6.9514165286999994
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.284 14.655 15.716 90.000 98.251 101.841
In UNIT-cell, number of atoms: 16 12 total: 28
Inverse Matrix is:
-3.3716149655300252E-002 -6.7432299309727450E-003 -6.0689069379482263E-002
2.0229689793063749E-002 -6.0689069379336748E-002 -6.7432299311182544E-003
-6.0689069380064298E-002 -3.3716149655154751E-002 2.0229689793645776E-002
In SUPER-cell, number of atoms: 128 96 total: 224
POSCAR_STRCT atoms = 224
Accepted radius = 14 with 224 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [128, 96]
solid atom IDs: 1:224
liquid atom IDs: 225:448
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 = 3569.932865
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=1.0
Pressure = 21792.3063
Pressure trial 2: scale=1.01
Pressure = -25473.2647
Pressure trial 3: scale=1.0050000000000001
Pressure = -1551.109435
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0050000000000001
Pressure = 31931.3081
Pressure trial 2: scale=1.0150000000000001
Pressure = -9815.206712
Pressure trial 3: scale=1.0100000000000002
Pressure = 11427.223728
Pressure trial 4: scale=1.0125000000000002
Pressure = 2163.585957
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0125000000000002
Pressure = 42815.5674
Pressure trial 2: scale=1.0225000000000002
Pressure = 2969.97414
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 = 6623.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.8844230768727
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 = 38921.4861
Pressure trial 2: scale=1.0325000000000002
Pressure = 6546.20442
Pressure trial 3: scale=1.0425000000000002
Pressure = -21869.38901
Pressure trial 4: scale=1.0375000000000003
Pressure = -3792.34754
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 = 9742.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.1321595329646
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=1.0375000000000003
Pressure = 16715.93203
Pressure trial 2: scale=1.0475000000000003
Pressure = -5224.78285
Pressure trial 3: scale=1.0425000000000004
Pressure = 3956.987635
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 = 12761.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12774.130924078880
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=1.0425000000000004
Pressure = 30528.67387
Pressure trial 2: scale=1.0525000000000004
Pressure = -2791.06584
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 = 17747.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17788.131816091602
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=1.0525000000000004
Pressure = -7878.89055
Pressure trial 2: scale=1.0475000000000005
Pressure = 12297.52032
Pressure trial 3: scale=1.0500000000000005
Pressure = -4305.37218
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
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 = 17738.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17712.929904568697
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
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0425000000000004
Pressure = 4321.376596
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0425000000000004
Pressure = 1162.003632
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0425000000000004
Pressure = 9219.31252
Pressure trial 2: scale=1.0525000000000004
Pressure = -16227.17369
Pressure trial 3: scale=1.0475000000000005
Pressure = -4810.76128
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0500000000000005
Pressure = -983.566227
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0500000000000005
Pressure = -346.65894
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0500000000000005
Pressure = -2137.448985
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 11, '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 |
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3986.81 K
Uncertainty = 13350.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3986.8054136592004 13371.699166371729
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 2 2 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 4000.0000000000000 K
next job: 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
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Pressure trial 1: scale=1.0525000000000004
Pressure = -201.8997
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4400 1200 ...
Pressure trial 1: scale=1.0525000000000004
Pressure = 2679.609702
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4400 1300 ...
Pressure trial 1: scale=1.0525000000000004
Pressure = 2138.1597
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 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 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.17 K
Uncertainty = 143.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4008.0975955182598 144.00676416837911
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 2 2 4
4400 0 4 4
current fit
1 4008.0975955182598 144.00676416837911
possibilities:
current fit
0 4008.0975955182598 144.00676416837911
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
1000/1 -10.344921 0.130426 1011.273998 14.656033 -2312.741962 0.00000008 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
1500/1 -10.240944 0.193909 1503.504800 14.859833 20.095779 0.00000034 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
2000/1 -10.211754 0.257209 1994.303790 14.752430 24001.042800 -0.00001276 down 2.03944630e-08 P1 (1) solid solid solid 2.32153690e-08 1.75735571e-08 Both original halves agree
2800/1 -10.086510 0.359742 2789.312775 15.065862 21482.088850 -0.00002348 down 1.24720208e-07 P1 (1) solid solid solid 2.68125651e-07 0.00000000e+00 Both original halves agree
3600/1 -9.876542 0.470905 3651.226060 15.977229 -20560.829145 -0.00004231 down 6.57415790e-08 P1 (1) solid solid solid 8.21770456e-08 8.19938291e-09 Both original halves agree
3600/2 -9.825162 0.464080 3598.314000 16.146556 -26023.146200 -0.00004461 down 4.59413864e-07 P1 (1) solid solid solid 1.54399258e-07 7.64428471e-07 Both original halves agree
3600/3 -9.946436 0.461551 3578.698830 15.426992 19180.873900 -0.00002494 down 3.61669950e-08 P1 (1) solid solid solid 1.71193515e-08 5.52146385e-08 Both original halves agree
3600/4 -9.943152 0.463595 3594.548425 15.496773 11508.468320 -0.00002481 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
4000/1 -9.304348 0.511390 3965.137245 17.093271 725.937965 0.00000183 up 2.99943917e-05 P1 (1) liquid liquid liquid 1.04013568e-05 4.95874266e-05 Both original halves agree
4000/2 -9.849955 0.516795 4007.041970 15.779129 7312.005888 -0.00001626 down 1.02050972e-07 P1 (1) solid solid solid 9.12907026e-08 1.12811242e-07 Both original halves agree
4000/3 -9.342796 0.517140 4009.721015 16.843772 7022.930405 0.00000335 up 2.76230892e-05 P1 (1) liquid liquid liquid 1.33868514e-05 4.18593270e-05 Both original halves agree
4000/4 -9.832148 0.510608 3959.071690 15.842490 2531.080227 -0.00001522 down 0.00000000e+00 P1 (1) solid solid solid 2.38286839e-08 0.00000000e+00 Both original halves agree
4400/1 -9.099374 0.557691 4324.140850 17.464040 12535.917026 0.00003690 up 8.35118821e-05 P1 (1) liquid liquid liquid 7.42655396e-05 9.27582247e-05 Both original halves agree
4400/2 -9.121750 0.561440 4353.207210 17.367164 17257.566990 0.00003763 up 8.49954378e-05 P1 (1) liquid liquid liquid 5.66152525e-05 1.13375623e-04 Both original halves agree
4400/3 -9.117398 0.557948 4326.128485 17.463696 13330.872575 0.00003677 up 7.23201773e-05 P1 (1) liquid liquid liquid 5.32950117e-05 9.13453429e-05 Both original halves agree
4400/4 -9.016189 0.569489 4415.613230 18.321932 -4026.335323 0.00001823 up 1.16792291e-04 P1 (1) liquid liquid liquid 1.41245036e-04 9.23395454e-05 Both original halves agree
500/1 -10.409588 0.064529 500.338210 14.481762 -146.945214 -0.00000013 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 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 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4006.92 K
Uncertainty = 145.29 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 50
Total wall time = 3:34:05
Total seconds = 12845
Total GPU hours = 3.57
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [128, 96]
solid atom IDs: 1:224
liquid atom IDs: 225:448
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 17 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4007.9134375156186 144.31346337782952
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 2 2 4
4400 0 4 4
current fit
1 4007.9134375156186 144.31346337782952
possibilities:
current fit
0 4007.9134375156186 144.31346337782952
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=1.0500000000000005
Pressure = 7366.21308
Pressure trial 2: scale=1.0600000000000005
Pressure = -13475.7324
Pressure trial 3: scale=1.0550000000000006
Pressure = -9339.88268
Pressure trial 4: scale=1.0500000000000007
Pressure = -12.566386
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=1.0500000000000007
Pressure = -44.434731
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=1.0500000000000007
Pressure = 7244.63127
Pressure trial 2: scale=1.0600000000000007
Pressure = -20169.960973
Pressure trial 3: scale=1.0550000000000008
Pressure = -8763.674021
Pressure trial 4: scale=1.050000000000001
Pressure = 6389.559763
Pressure trial 5: scale=1.0525000000000009
Pressure = -5283.159454
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=1.0525000000000009
Pressure = -6845.120628
Pressure trial 2: scale=1.047500000000001
Pressure = 10155.24993
Pressure trial 3: scale=1.050000000000001
Pressure = 1736.754002
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 21 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 10}
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: 3972.7000637980623 79.533170759810361
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 2 2 4
4200 0 4 4
4400 0 4 4
current fit
1 3972.7000637980623 79.533170759810361
possibilities:
current fit
0 3972.7000637980623 79.533170759810361
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4100.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4100, 4100, 4
Adaptive temp step = 100
4100 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/1, step_param=1000
Pressure trial 1: scale=1.0500000000000005
Pressure = -248.57056
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4100 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/2, step_param=1100
Pressure trial 1: scale=1.0500000000000005
Pressure = -6403.87251
Pressure trial 2: scale=1.0450000000000006
Pressure = 15619.65889
Pressure trial 3: scale=1.0475000000000005
Pressure = 3313.90159
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4100 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/3, step_param=1200
Pressure trial 1: scale=1.0475000000000005
Pressure = 9824.9045
Pressure trial 2: scale=1.0575000000000006
Pressure = -17716.55818
Pressure trial 3: scale=1.0525000000000007
Pressure = -9029.96291
Pressure trial 4: scale=1.0475000000000008
Pressure = 7673.94753
Pressure trial 5: scale=1.0500000000000007
Pressure = 2653.02005
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4100 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/4, step_param=1300
Pressure trial 1: scale=1.0500000000000007
Pressure = 2013.89852
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4100 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 8
Adaptive temp step = 100
4000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/5, step_param=1400
Pressure trial 1: scale=1.0500000000000005
Pressure = 4549.71074
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/6, step_param=1500
Pressure trial 1: scale=1.0500000000000005
Pressure = 3084.05536
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/7, step_param=1600
Pressure trial 1: scale=1.0500000000000005
Pressure = -807.030785
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/8, step_param=1700
Pressure trial 1: scale=1.0500000000000005
Pressure = -3465.692824
Production: at most 8 blocks of 10000 steps, including the first
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [128, 96]
solid atom IDs: 1:224
liquid atom IDs: 225:448
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 29 trajectories
Wrote phase_pred.csv: {'solid': 13, 'liquid': 15, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3990.7966060097756 44.035550615024725
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 4 3 7
4100 0 4 4
4200 0 4 4
4400 0 4 4
current fit
1 3990.7966060097756 44.035550615024725
possibilities:
current fit
0 3990.7966060097756 44.035550615024725
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 -10.344921 0.130426 1011.273998 14.656033 -2312.741962 0.00000008 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.240944 0.193909 1503.504800 14.859833 20.095779 0.00000034 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.211754 0.257209 1994.303790 14.752430 24001.042800 -0.00001276 down 2.03944630e-08 P1 (1) solid solid solid 2.32153690e-08 1.75735571e-08 Both original halves agree 11100 RESOLVED
2800/1 -10.086510 0.359742 2789.312775 15.065862 21482.088850 -0.00002348 down 1.24720208e-07 P1 (1) solid solid solid 2.68125651e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -9.876542 0.470905 3651.226060 15.977229 -20560.829145 -0.00004231 down 6.57415790e-08 P1 (1) solid solid solid 8.21770456e-08 8.19938291e-09 Both original halves agree 11100 RESOLVED
3600/2 -9.825162 0.464080 3598.314000 16.146556 -26023.146200 -0.00004461 down 4.59413864e-07 P1 (1) solid solid solid 1.54399258e-07 7.64428471e-07 Both original halves agree 11200 RESOLVED
3600/3 -9.946436 0.461551 3578.698830 15.426992 19180.873900 -0.00002494 down 3.61669950e-08 P1 (1) solid solid solid 1.71193515e-08 5.52146385e-08 Both original halves agree 21300 RESOLVED
3600/4 -9.943152 0.463595 3594.548425 15.496773 11508.468320 -0.00002481 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED
4000/1 -9.304348 0.511390 3965.137245 17.093271 725.937965 0.00000183 up 2.99943917e-05 P1 (1) liquid liquid liquid 1.04013568e-05 4.95874266e-05 Both original halves agree 61100 RESOLVED
4000/2 -9.849955 0.516795 4007.041970 15.779129 7312.005888 -0.00001626 down 1.02050972e-07 P1 (1) solid solid solid 9.12907026e-08 1.12811242e-07 Both original halves agree 31200 RESOLVED
4000/3 -9.342796 0.517140 4009.721015 16.843772 7022.930405 0.00000335 up 2.76230892e-05 P1 (1) liquid liquid liquid 1.33868514e-05 4.18593270e-05 Both original halves agree 31300 RESOLVED
4000/4 -9.832148 0.510608 3959.071690 15.842490 2531.080227 -0.00001522 down 0.00000000e+00 P1 (1) solid solid solid 2.38286839e-08 0.00000000e+00 Both original halves agree 41400 RESOLVED
4000/5 -9.842259 0.521248 4041.568285 15.822399 4650.839427 -0.00001756 down 0.00000000e+00 P1 (1) solid solid solid 6.04119419e-08 0.00000000e+00 Both original halves agree 31500 RESOLVED
4000/6 -9.128496 0.511445 3965.564430 17.693340 -5174.216230 0.00001467 up 6.22325186e-05 P1 (1) liquid liquid liquid 6.07821945e-05 6.36828427e-05 Both original halves agree 31600 RESOLVED
4000/7 -9.851647 0.512719 3975.437315 15.681749 11925.258270 -0.00001755 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31700 RESOLVED
4000/8 -9.481447 0.509398 3949.692720 16.527910 7729.060455 -0.00000325 down unresolved unresolved unresolved Trajectory runner has not completed successfully CHECK analysis/run
4100/1 -9.080309 0.530468 4113.061430 18.007835 -4437.685786 0.00001350 up 7.87383952e-05 P1 (1) liquid liquid liquid 7.37246944e-05 8.37520960e-05 Both original halves agree 41100 RESOLVED
4100/2 -9.096804 0.525514 4074.649830 17.922260 -5073.244218 0.00001669 up 7.49405885e-05 P1 (1) liquid liquid liquid 7.22295622e-05 7.76516148e-05 Both original halves agree 31200 RESOLVED
4100/3 -9.086226 0.524864 4069.609195 17.866159 -3372.492129 0.00000991 up 7.58474628e-05 P1 (1) liquid liquid liquid 7.26875149e-05 7.90074108e-05 Both original halves agree 51300 RESOLVED
4100/4 -9.124037 0.519297 4026.447515 17.519373 5115.293719 0.00002442 up 7.21281635e-05 P1 (1) liquid liquid liquid 6.03812173e-05 8.38751096e-05 Both original halves agree 21400 RESOLVED
4200/1 -9.084058 0.542213 4204.129125 17.768969 4399.432967 0.00002476 up 7.65628675e-05 P1 (1) liquid liquid liquid 6.89024674e-05 8.42232677e-05 Both original halves agree 21100 RESOLVED
4200/2 -9.067732 0.544237 4219.818465 17.987444 -3884.232111 0.00002389 up 7.10649073e-05 P1 (1) liquid liquid liquid 8.45240502e-05 5.76057643e-05 Both original halves agree 21200 RESOLVED
4200/3 -9.121885 0.546248 4235.410950 17.549943 9113.504535 0.00001784 up 8.03666167e-05 P1 (1) liquid liquid liquid 8.12644019e-05 7.94688314e-05 Both original halves agree 21300 RESOLVED
4200/4 -9.090238 0.540456 4190.500415 17.758435 3001.460355 0.00001778 up 7.01677850e-05 P1 (1) liquid liquid liquid 8.11845437e-05 5.91510263e-05 Both original halves agree 21400 RESOLVED
4400/1 -9.099374 0.557691 4324.140850 17.464040 12535.917026 0.00003690 up 8.35118821e-05 P1 (1) liquid liquid liquid 7.42655396e-05 9.27582247e-05 Both original halves agree 11100 RESOLVED
4400/2 -9.121750 0.561440 4353.207210 17.367164 17257.566990 0.00003763 up 8.49954378e-05 P1 (1) liquid liquid liquid 5.66152525e-05 1.13375623e-04 Both original halves agree 11200 RESOLVED
4400/3 -9.117398 0.557948 4326.128485 17.463696 13330.872575 0.00003677 up 7.23201773e-05 P1 (1) liquid liquid liquid 5.32950117e-05 9.13453429e-05 Both original halves agree 11300 RESOLVED
4400/4 -9.016189 0.569489 4415.613230 18.321932 -4026.335323 0.00001823 up 1.16792291e-04 P1 (1) liquid liquid liquid 1.41245036e-04 9.23395454e-05 Both original halves agree 21400 RESOLVED
500/1 -10.409588 0.064529 500.338210 14.481762 -146.945214 -0.00000013 down 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 29 trajectories
Wrote phase_pred.csv: {'solid': 13, 'liquid': 15, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps/cost_table.out
Collected 88 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns) = 88
Total wall time = 9:09:21
Total seconds = 32961
Total GPU hours = 9.16
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 3990.7966060097756
STD_LMP = 44.035550615024725
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.89279665
PBE_energy_eV_per_atom = -11.54544717
N_solid_PBE = 6
SEM_lammps_solid_PBE = 2.22055326e-02 eV/atom
SEM_PBE_solid = 1.86818600e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.14583404
PBE_energy_eV_per_atom = -10.85818654
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 5.42549907e-02 eV/atom
SEM_PBE_liquid = 4.65804836e-02 eV/atom
DH_LMP_raw_PBE = 0.74696261 eV/atom
DH_LMP_PBE = 0.74696261 eV/atom
DH_PBE = 0.68726062 eV/atom
STD_DH_LMP_PBE = 5.86232863e-02 eV/atom
STD_DH_PBE = 5.01871831e-02 eV/atom
COV_DH_PBE_LMP = 2.93508962e-03 (eV/atom)^2
Cp_solid_PBE = 2.38094448e-04 eV/atom/K
Cp_liquid_PBE = 6.13455218e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.68726062 eV/atom
MT_PBE = 3671.82683724 K
STD_PBE = 49.12504671 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3990.7966060097756
STD_LMP = 44.035550615024725
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.89279665
R2SCAN_energy_eV_per_atom = -32.05591226
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 2.22055326e-02 eV/atom
SEM_R2SCAN_solid = 2.04959217e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.14583404
R2SCAN_energy_eV_per_atom = -31.30317448
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 5.42549907e-02 eV/atom
SEM_R2SCAN_liquid = 5.21235820e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.74696261 eV/atom
DH_LMP_R2SCAN = 0.74696261 eV/atom
DH_R2SCAN = 0.75273778 eV/atom
STD_DH_LMP_R2SCAN = 5.86232863e-02 eV/atom
STD_DH_R2SCAN = 5.60084869e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.27640591e-03 (eV/atom)^2
Cp_solid_R2SCAN = 2.38094448e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.13455218e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 533.33 K
DH_raw_R2SCAN = 0.75273778 eV/atom
MT_R2SCAN = 4021.65161395 K
STD_R2SCAN = 51.38461442 K
=== DFT corrections end ===
Hf4C3 | ATAT ROCKSALT_B1 precomputed SQS (a=1_b=0.75,0.25) 1.0 2.3171388429 2.3171388429 -4.6342776858 0.0000000000 -6.9514165288 -2.3171388429 -9.2685553717 2.3171388429 -2.3171388429 Hf C 16 12 Cartesian 0.0000000000 -2.3171388429 -6.9514165288 0.0000000000 0.0000000000 -4.6342776858 -6.9514165288 -2.3171388429 -9.2685553717 -6.9514165288 0.0000000000 -6.9514165288 -4.6342776858 -2.3171388429 -6.9514165288 -2.3171388429 -2.3171388429 -4.6342776858 -2.3171388429 0.0000000000 -2.3171388429 0.0000000000 -4.6342776858 -4.6342776858 0.0000000000 -2.3171388429 -2.3171388429 -6.9514165288 -2.3171388429 -4.6342776858 -4.6342776858 2.3171388429 -6.9514165288 -4.6342776858 -4.6342776858 -4.6342776858 -2.3171388429 0.0000000000 -6.9514165288 -2.3171388429 2.3171388429 -4.6342776858 -6.9514165288 2.3171388429 -4.6342776858 -4.6342776858 0.0000000000 -4.6342776858 -6.9514165288 -2.3171388429 -6.9514165288 -4.6342776858 0.0000000000 -6.9514165288 -4.6342776858 2.3171388429 -4.6342776858 -2.3171388429 0.0000000000 -4.6342776858 0.0000000000 0.0000000000 -2.3171388429 -6.9514165288 -0.0000000000 -4.6342776858 -6.9514165288 -4.6342776858 -4.6342776858 -4.6342776858 0.0000000000 -2.3171388429 -2.3171388429 -2.3171388429 -6.9514165288 0.0000000000 -2.3171388429 -4.6342776858 -4.6342776858 -2.3171388429 -4.6342776858 -2.3171388429 -4.6342776858 -4.6342776858
No output files have been received yet.