Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.160955 ± 0.015 eV/atom
15.5298 ± 1.45 kJ/mol of atoms
|
8.88284e-05 ± 8.45e-06
eV/(atom K)
8.57063 ± 0.815 J/(mol of atoms K)
|
| PBE |
0.138434 ± 0.0137 eV/atom
13.3568 ± 1.32 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.57063 ± 0.815 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— 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] |
|---|---|---|
| 12.1604 ± 0.077 | 12.0807 ± 0.0323 | -0.079705 ± 0.0774 |
=======================================================================================================
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:
0.0000000000000000 10.035106000000001 7.9115640000000003
0.0000000000000000 -5.0175530000000004 7.9115640000000003
10.035106000000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.779 9.368 10.035 90.000 90.000 84.131
In UNIT-cell, number of atoms: 8 12 total: 20
Inverse Matrix is:
-0.0000000000000000 0.0000000000000000 9.9650168119798613E-002
6.6433445413199080E-002 -6.6433445413199080E-002 0.0000000000000000
4.2132419498007390E-002 8.4264838996014779E-002 -0.0000000000000000
In SUPER-cell, number of atoms: 48 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/b8a5621a-389a-4a7a-9ac5-e1ec40965198/Os8C12/Dir_lammps
['Os', 'C']
elements: ['Os', 'C']
counts: [48, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 109550.0749
Pressure trial 2: scale=1.01
Pressure = 48310.1575
Pressure trial 3: scale=1.02
Pressure = 16536.8191
Pressure trial 4: scale=1.03
Pressure = -29115.47383
Pressure trial 5: scale=1.0250000000000001
Pressure = -3723.05158
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=1.0250000000000001
Pressure = 14725.1726
Pressure trial 2: scale=1.0350000000000001
Pressure = -16337.7315
Pressure trial 3: scale=1.0300000000000002
Pressure = -2825.39582
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=1.0300000000000002
Pressure = 36182.43571
Pressure trial 2: scale=1.0400000000000003
Pressure = -6496.0536
Pressure trial 3: scale=1.0350000000000004
Pressure = 11408.7528
Pressure trial 4: scale=1.0375000000000003
Pressure = 12382.1445
Pressure trial 5: scale=1.0400000000000003
Pressure = 741.7466
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=1.0400000000000003
Pressure = 22845.40494
Pressure trial 2: scale=1.0500000000000003
Pressure = -2490.74966
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7254.7146987502565
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0500000000000003
Pressure = -18982.849711
Pressure trial 2: scale=1.0450000000000004
Pressure = -1123.3614
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 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': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6952.1952614321053
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0500000000000003
Pressure = -5353.97502
Pressure trial 2: scale=1.0450000000000004
Pressure = -5910.8512
Pressure trial 3: scale=1.0400000000000005
Pressure = 23331.6141
Pressure trial 4: scale=1.0425000000000004
Pressure = -4136.4195
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 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': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6991.3263567566974
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/2, step_param=1100
Pressure trial 1: scale=1.0450000000000004
Pressure = -10718.060736
Pressure trial 2: scale=1.0400000000000005
Pressure = 21584.6638
Pressure trial 3: scale=1.0425000000000004
Pressure = 7075.0351
Pressure trial 4: scale=1.0450000000000004
Pressure = -7401.3425
Pressure trial 5: scale=1.0437500000000004
Pressure = 6834.06
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/3, step_param=1200
Pressure trial 1: scale=1.0437500000000004
Pressure = 1327.96519
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/4, step_param=1300
Pressure trial 1: scale=1.0437500000000004
Pressure = -6892.0938
Pressure trial 2: scale=1.0387500000000005
Pressure = 9599.7762
Pressure trial 3: scale=1.0412500000000005
Pressure = 3230.812
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.0425000000000004
Pressure = 7161.26819
Pressure trial 2: scale=1.0525000000000004
Pressure = -19655.905486
Pressure trial 3: scale=1.0475000000000005
Pressure = -10592.21697
Pressure trial 4: scale=1.0425000000000006
Pressure = -5440.92677
Pressure trial 5: scale=1.0375000000000008
Pressure = 17931.1651
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0375000000000008
Pressure = 26814.0369
Pressure trial 2: scale=1.0475000000000008
Pressure = -3687.5535
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0475000000000008
Pressure = -8012.14133
Pressure trial 2: scale=1.0425000000000009
Pressure = 3480.942
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1811.9775899477277 33.224836504507849
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 0 4 4
2000 0 1 1
current fit
1 1811.9775899477277 33.224836504507849
possibilities:
current fit
0 1811.9775899477277 33.224836504507849
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 maise_half maise_quarter maise_eighth
1000/1 -8.980074 0.129070 1002.707179 11.309466 10842.419454 -0.00000167 down 2.36474397e-06 P1 (1) solid solid solid 2.96369181e-06 1.46150342e-06 Both original halves agree 11100 RESOLVED 0.892494 0.893067 0.893470
1500/1 -8.936057 0.194397 1510.211125 11.864785 2464.159643 -0.00000282 down 1.76635835e-06 P1 (1) solid solid solid 1.66159698e-06 1.87111972e-06 Both original halves agree 21100 RESOLVED 0.870275 0.871621 0.876674
1750/1 -8.944136 0.225023 1748.138680 12.083638 -2577.513820 -0.00000324 down 2.74623765e-06 P1 (1) solid solid solid 2.12529432e-06 2.13432154e-06 Both original halves agree 51100 RESOLVED 0.871909 0.872480 0.869356
1750/2 -8.996879 0.226269 1757.820275 12.244778 -8508.909332 -0.00000268 down 2.80011729e-06 P1 (1) solid solid solid 2.65892986e-06 2.94130472e-06 Both original halves agree 71200 RESOLVED 0.875572 0.865120 0.861350
1750/3 -9.010851 0.228777 1777.301530 12.249855 6715.754134 -0.00000389 down 2.14727256e-06 P1 (1) solid solid solid 1.96639891e-06 2.32814622e-06 Both original halves agree 51300 RESOLVED 0.868013 0.860629 0.860177
1750/4 -8.989962 0.226827 1762.153045 11.950581 -9299.457481 -0.00000233 down 2.28570859e-06 P1 (1) solid solid solid 2.63732648e-06 1.93409071e-06 Both original halves agree 71400 RESOLVED 0.871736 0.872789 0.870317
1875/1 -8.824858 0.242329 1882.579715 12.145204 2655.598641 -0.00000291 down 1.34699828e-05 P1 (1) liquid liquid liquid 1.16536895e-05 1.04615313e-05 Both original halves agree 11100 RESOLVED 0.875212 0.875548 0.875007
1875/2 -8.803042 0.243872 1894.572605 12.120558 -5027.673556 -0.00000047 down 1.16461154e-05 P1 (1) liquid liquid liquid 1.17548185e-05 1.15374124e-05 Both original halves agree 11200 RESOLVED 0.873645 0.874370 0.876019
1875/3 -8.820521 0.241242 1874.138010 12.073418 -6798.087961 -0.00000690 down 7.58895215e-06 P1 (1) liquid liquid liquid 6.95863236e-06 8.21927193e-06 Both original halves agree 11300 RESOLVED 0.872300 0.873220 0.871857
1875/4 -8.843753 0.243319 1890.274740 12.117575 2941.143716 -0.00000754 down 1.43137302e-05 P1 (1) liquid liquid liquid 8.65789420e-06 1.97507575e-05 Both original halves agree 11400 RESOLVED 0.879904 0.871901 0.872372
2000/1 -8.811202 0.258244 2006.224445 12.180603 -7855.585876 -0.00000338 down 1.93248308e-05 P1 (1) liquid liquid liquid 1.79665352e-05 1.63661285e-05 Both original halves agree 11100 RESOLVED 0.876468 0.869118 0.867971
500/1 -9.001552 0.064252 499.158573 11.168783 -2784.805486 -0.00000283 down 3.72433255e-07 P1 (1) solid solid solid 2.96490684e-07 4.48375825e-07 Both original halves agree 11100 RESOLVED 0.903666 0.900969 0.901822
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/b8a5621a-389a-4a7a-9ac5-e1ec40965198/Os8C12/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 51
Total wall time = 3:15:49
Total seconds = 11749
Total GPU hours = 3.26
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 6
MT_LMP = 1811.9775899477277
STD_LMP = 33.22483650450785
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.97745313
PBE_energy_eV_per_atom = -8.95141852
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.50190182e-02 eV/atom
SEM_PBE_solid = 1.36871984e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.81649812
PBE_energy_eV_per_atom = -8.81298465
N_liquid_PBE = 2
SEM_lammps_liquid_PBE = 6.56250000e-05 eV/atom
SEM_PBE_liquid = 5.50964375e-05 eV/atom
DH_LMP_raw_PBE = 0.16095500 eV/atom
DH_LMP_PBE = 0.16095500 eV/atom
DH_PBE = 0.13843388 eV/atom
STD_DH_LMP_PBE = 1.50191616e-02 eV/atom
STD_DH_PBE = 1.36873093e-02 eV/atom
COV_DH_PBE_LMP = 2.00853850e-04 (eV/atom)^2
DH_raw_PBE = 0.13843388 eV/atom
MT_PBE = 1558.44230399 K
STD_PBE = 43.82026508 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1811.9775899477277
STD_LMP = 33.22483650450785
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Os8 C12 1.0 5.0175530000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.0175530000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.9115640000000003 Os C 8 12 direct 0.5000000000000000 0.0000000000000000 0.3948990000000000 Os 0.5000000000000000 0.0000000000000000 0.8948990000000000 Os 0.0000000000000000 0.5000000000000000 0.6051010000000000 Os 0.0000000000000000 0.5000000000000000 0.1051010000000000 Os 0.0000000000000000 0.0000000000000000 0.5000000000000000 Os 0.0000000000000000 0.0000000000000000 0.0000000000000000 Os 0.5000000000000000 0.5000000000000000 0.2500000000000000 Os 0.5000000000000000 0.5000000000000000 0.7500000000000000 Os 0.2299740000000000 0.6600840000000000 0.4193310000000000 C 0.7700260000000000 0.3399160000000000 0.4193310000000000 C 0.2299740000000000 0.3399160000000000 0.9193310000000000 C 0.7700260000000000 0.6600840000000000 0.9193310000000000 C 0.6600840000000000 0.7700260000000000 0.5806690000000000 C 0.3399160000000000 0.2299740000000000 0.5806690000000000 C 0.3399160000000000 0.7700260000000000 0.0806690000000000 C 0.6600840000000000 0.2299740000000000 0.0806690000000000 C 0.1678370000000000 0.1678370000000000 0.2500000000000000 C 0.8321630000000000 0.8321630000000000 0.2500000000000000 C 0.1678370000000000 0.8321630000000000 0.7500000000000000 C 0.8321630000000000 0.1678370000000000 0.7500000000000000 C
No output files have been received yet.