Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.687218 ± 0.051 eV/atom
66.3065 ± 4.92 kJ/mol of atoms
|
0.000180944 ± 1.44e-05
eV/(atom K)
17.4584 ± 1.38 J/(mol of atoms K)
|
| PBE |
0.646978 ± 0.0504 eV/atom
62.4239 ± 4.86 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
17.4584 ± 1.38 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.687218 ± 0.051 eV/atom
66.3065 ± 4.92 kJ/mol of atoms
|
0.000180944 ± 1.44e-05
eV/(atom K)
17.4584 ± 1.38 J/(mol of atoms K)
|
| R2SCAN |
0.695429 ± 0.0551 eV/atom
67.0987 ± 5.32 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
17.4584 ± 1.38 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] |
|---|---|---|
| 13.4133 ± 0.169 | 15.1826 ± 0.347 | 1.76929 ± 0.389 |
=======================================================================================================
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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
4.5290631365999996 4.5290631365999996 -9.0581262732019994
-9.0581262732019994 -4.5290631366010006 -4.5290631365999996
-9.0581262732019994 9.0581262732010011 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.094 11.094 12.810 73.221 90.000 99.594
In UNIT-cell, number of atoms: 4 12 16 total: 32
Inverse Matrix is:
2.7599526928607100E-002 -5.5199053857226392E-002 -4.1399290392918266E-002
2.7599526928610139E-002 -5.5199053857232470E-002 6.8998817321534497E-002
-8.2798580785842638E-002 -5.5199053857217240E-002 1.3799763464305068E-002
In SUPER-cell, number of atoms: 16 48 64 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/6550d84b-9068-49af-8d3b-339367892406/Zr4Ta12C16/Dir_lammps
['Zr', 'Ta', 'C']
elements: ['Zr', 'Ta', 'C']
counts: [16, 48, 64]
solid atom IDs: 1:128
liquid atom IDs: 129:256
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -12526.6409
Pressure trial 2: scale=0.995
Pressure = 21901.1304
Pressure trial 3: scale=0.9974999999999999
Pressure = 4551.803543
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9974999999999999
Pressure = 29479.4035
Pressure trial 2: scale=1.0074999999999998
Pressure = -42681.9674
Pressure trial 3: scale=1.0025
Pressure = -7562.86941
Pressure trial 4: scale=0.9974999999999999
Pressure = 29479.1705
Pressure trial 5: scale=0.9999999999999999
Pressure = 10821.414424
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=0.9999999999999999
Pressure = 46750.2816
Pressure trial 2: scale=1.0099999999999998
Pressure = -23409.35836
Pressure trial 3: scale=1.005
Pressure = 13843.52677
Pressure trial 4: scale=1.0074999999999998
Pressure = 1837.931635
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0074999999999998
Pressure = 73238.7767
Pressure trial 2: scale=1.0174999999999998
Pressure = 5373.185296
Pressure trial 3: scale=1.0274999999999999
Pressure = -26139.080556
Pressure trial 4: scale=1.0225
Pressure = 1714.257495
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.0269600168222
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0225
Pressure = 76553.7853
Pressure trial 2: scale=1.0325
Pressure = 32803.5595
Pressure trial 3: scale=1.0425
Pressure = -4359.04916
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9752.3936827050911
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0425
Pressure = 28641.9852
Pressure trial 2: scale=1.0525
Pressure = -7728.259845
Pressure trial 3: scale=1.0475
Pressure = 8497.974167
Pressure trial 4: scale=1.05
Pressure = 798.477677
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12783.196878463759
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.05
Pressure = 36212.0688
Pressure trial 2: scale=1.06
Pressure = -1384.701893
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
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: 3690.3093469999999 17721.954967956361
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.06
Pressure = -16991.01216
Pressure trial 2: scale=1.0550000000000002
Pressure = -1260.807295
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17724.106997377130
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 2427.991255
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 5065.14976
Pressure trial 2: scale=1.06
Pressure = -34967.20373
Pressure trial 3: scale=1.0550000000000002
Pressure = -15935.31476
Pressure trial 4: scale=1.0500000000000003
Pressure = 1101.58815
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0500000000000003
Pressure = 3476.63033
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0550000000000002
Pressure = 3125.827407
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0550000000000002
Pressure = -994.13123
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0550000000000002
Pressure = 578.35665
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.9651208054183 105.59073192017665
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 0 4 4
4400 0 1 1
current fit
1 3797.9651208054183 105.59073192017665
possibilities:
current fit
0 3797.9651208054183 105.59073192017665
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 -10.674276 0.130111 1010.533286 11.906630 -266.736474 -0.00000103 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.581479 0.194263 1508.779095 12.110573 -3365.586188 0.00000031 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.478392 0.257587 2000.596755 12.187157 23474.397889 -0.00000641 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.341279 0.368615 2862.909890 12.532185 11689.788040 -0.00004396 down 1.79831423e-07 P1 (1) solid solid solid 9.89020026e-08 1.67622417e-07 Both original halves agree 11100 RESOLVED
3600/1 -9.957035 0.464673 3608.964150 13.585353 -16345.618535 -0.00001868 down 1.53183796e-06 P1 (1) solid solid solid 8.95844007e-08 2.71104620e-06 Both original halves agree 11100 RESOLVED
3600/2 -9.990222 0.475066 3689.681420 13.597269 -29554.664980 -0.00003118 down 1.16699574e-06 P1 (1) solid solid solid 0.00000000e+00 2.35425603e-06 Both original halves agree 11200 RESOLVED
3600/3 -9.936971 0.466933 3626.518915 13.585943 -11999.076997 -0.00001484 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
3600/4 -10.194575 0.464957 3611.172590 12.800600 21603.815765 -0.00002850 down 6.25174285e-08 P1 (1) solid solid solid 2.98465398e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED
4000/1 -9.428696 0.512346 3979.222925 14.570705 22366.378050 0.00004584 up 3.53363340e-05 P1 (1) liquid liquid liquid 2.42498545e-05 4.64228135e-05 Both original halves agree 11100 RESOLVED
4000/2 -9.338455 0.513537 3988.476350 15.302014 -10196.338346 0.00002033 up 1.01494412e-04 P1 (1) liquid liquid liquid 7.23074053e-05 1.11956422e-04 Both original halves agree 21200 RESOLVED
4000/3 -9.326726 0.519205 4032.494945 15.333653 -12208.477070 0.00002347 up 8.76698682e-05 P1 (1) liquid liquid liquid 9.56138321e-05 7.41593668e-05 Both original halves agree 21300 RESOLVED
4000/4 -9.328146 0.511695 3974.170585 15.361508 -9496.263166 0.00002169 up 8.16134169e-05 P1 (1) liquid liquid liquid 6.81397343e-05 9.20333266e-05 Both original halves agree 21400 RESOLVED
4400/1 -9.312790 0.565733 4393.862960 15.061585 15226.475635 0.00003099 up 8.56748115e-05 P1 (1) liquid liquid liquid 3.76776268e-05 1.22428172e-04 Both original halves agree 11100 RESOLVED
500/1 -10.739583 0.065500 508.720392 11.767100 849.732488 -0.00000035 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 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/6550d84b-9068-49af-8d3b-339367892406/Zr4Ta12C16/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 50
Total wall time = 1:59:30
Total seconds = 7170
Total GPU hours = 1.99
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.9651208054183
STD_LMP = 105.59073192017665
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.03504941
PBE_energy_eV_per_atom = -10.09327766
N_solid_PBE = 4
SEM_lammps_solid_PBE = 4.58098439e-02 eV/atom
SEM_PBE_solid = 4.48469625e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.34783096
PBE_energy_eV_per_atom = -9.44629994
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 2.25152246e-02 eV/atom
SEM_PBE_liquid = 2.30206159e-02 eV/atom
DH_LMP_raw_PBE = 0.68721846 eV/atom
DH_LMP_PBE = 0.68721846 eV/atom
DH_PBE = 0.64697771 eV/atom
STD_DH_LMP_PBE = 5.10438747e-02 eV/atom
STD_DH_PBE = 5.04103045e-02 eV/atom
COV_DH_PBE_LMP = 2.57009739e-03 (eV/atom)^2
DH_raw_PBE = 0.64697771 eV/atom
MT_PBE = 3575.57158170 K
STD_PBE = 101.12451498 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.9651208054183
STD_LMP = 105.59073192017665
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.03504941
R2SCAN_energy_eV_per_atom = -26.09255563
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 4.58098439e-02 eV/atom
SEM_R2SCAN_solid = 4.95748582e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.34783096
R2SCAN_energy_eV_per_atom = -25.39712707
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 2.25152246e-02 eV/atom
SEM_R2SCAN_liquid = 2.40613546e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.68721846 eV/atom
DH_LMP_R2SCAN = 0.68721846 eV/atom
DH_R2SCAN = 0.69542856 eV/atom
STD_DH_LMP_R2SCAN = 5.10438747e-02 eV/atom
STD_DH_R2SCAN = 5.51054929e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.80981206e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.69542856 eV/atom
MT_R2SCAN = 3843.33886306 K
STD_R2SCAN = 109.38868329 K
=== DFT corrections end ===
ZrTa3C4 ATAT rocksalt B1 SQS; 25% Zr, 75% Ta, full C 1.0 2.264531568300 2.264531568300 -4.529063136601 0.000000000000 -6.793594704901 -2.264531568300 -9.058126273202 2.264531568300 -2.264531568300 Zr Ta C 4 12 16 Direct 0.000000000000 0.750000000000 0.250000000000 0.250000000000 0.187500000000 0.312500000000 0.250000000000 0.937500000000 0.562500000000 0.000000000000 0.500000000000 0.500000000000 0.750000000000 0.312500000000 0.187500000000 0.000000000000 0.000000000000 0.000000000000 0.750000000000 0.562500000000 0.937500000000 0.750000000000 0.812500000000 0.687500000000 0.500000000000 0.625000000000 0.375000000000 0.500000000000 0.875000000000 0.125000000000 0.250000000000 0.437500000000 0.062500000000 0.250000000000 0.687500000000 0.812500000000 0.000000000000 0.250000000000 0.750000000000 0.750000000000 0.062500000000 0.437500000000 0.500000000000 0.125000000000 0.875000000000 0.500000000000 0.375000000000 0.625000000000 0.125000000000 0.218750000000 0.531250000000 0.875000000000 0.781250000000 0.468750000000 0.125000000000 0.468750000000 0.281250000000 0.875000000000 0.031250000000 0.218750000000 0.875000000000 0.281250000000 0.968750000000 0.625000000000 0.093750000000 0.656250000000 0.375000000000 0.656250000000 0.593750000000 0.625000000000 0.343750000000 0.406250000000 0.375000000000 0.906250000000 0.343750000000 0.375000000000 0.156250000000 0.093750000000 0.125000000000 0.718750000000 0.031250000000 0.375000000000 0.406250000000 0.843750000000 0.125000000000 0.968750000000 0.781250000000 0.875000000000 0.531250000000 0.718750000000 0.625000000000 0.593750000000 0.156250000000 0.625000000000 0.843750000000 0.906250000000
No output files have been received yet.