Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.193423 ± 0.0209 eV/atom
18.6625 ± 2.02 kJ/mol of atoms
|
8.80109e-05 ± 1.04e-05
eV/(atom K)
8.49176 ± 1.01 J/(mol of atoms K)
|
| PBE |
0.190459 ± 0.0208 eV/atom
18.3765 ± 2 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.49176 ± 1.01 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] |
|---|---|---|
| 11.2421 ± 0.243 | 12.5759 ± 0.282 | 1.3338 ± 0.352 |
=======================================================================================================
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:
-3.2988059900000004 4.6652156800000002 -11.427399299999999
-3.2988059999999999 -9.3304313600000004 -5.7136976600000002
-9.8964179800000007 0.0000000000000000 5.7137016399999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.776 11.427 11.427 90.000 102.921 77.079
In UNIT-cell, number of atoms: 2 4 8 total: 14
Inverse Matrix is:
-3.3682232308924108E-002 -1.6841116154462054E-002 -8.4205545579200888E-002
4.7633849939405781E-002 -8.3359256003777846E-002 1.1908468760322652E-002
-5.8339316686576860E-002 -2.9169658343288430E-002 2.9169658343288430E-002
In SUPER-cell, number of atoms: 24 48 96 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/0a0913d1-1a00-4cc4-9b32-bb2c904d3f6d/Mg2Al4O8/Dir_lammps
['Mg', 'Al', 'O']
elements: ['Mg', 'Al', 'O']
counts: [24, 48, 96]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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 = 22766.4354
Pressure trial 2: scale=1.01
Pressure = -22988.6367
Pressure trial 3: scale=1.0050000000000001
Pressure = -778.460038
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=1.0050000000000001
Pressure = 24971.4938
Pressure trial 2: scale=1.0150000000000001
Pressure = -20283.159
Pressure trial 3: scale=1.0100000000000002
Pressure = 2694.492108
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=1.0100000000000002
Pressure = 43953.1194
Pressure trial 2: scale=1.0200000000000002
Pressure = -3997.695055
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=1.0200000000000002
Pressure = 76073.8367
Pressure trial 2: scale=1.0300000000000002
Pressure = 47822.4965
Pressure trial 3: scale=1.0400000000000003
Pressure = 21034.8176
Pressure trial 4: scale=1.0500000000000003
Pressure = 3186.022694
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 6625.9112178007708
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=1.0500000000000003
Pressure = 46903.596
Pressure trial 2: scale=1.0600000000000003
Pressure = 34191.4663
Pressure trial 3: scale=1.0700000000000003
Pressure = 5719.527303
Pressure trial 4: scale=1.0800000000000003
Pressure = -5689.558876
Pressure trial 5: scale=1.0750000000000004
Pressure = -4466.91586
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10803.759486159661
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0500000000000003
Pressure = 17306.71174
Pressure trial 2: scale=1.0600000000000003
Pressure = 3591.53788
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 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: 2049.8939384000000 10886.886126737649
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0500000000000003
Pressure = 5956.6497
Pressure trial 2: scale=1.0600000000000003
Pressure = -6998.49338
Pressure trial 3: scale=1.0550000000000004
Pressure = -2448.99152
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0550000000000004
Pressure = -10700.394248
Pressure trial 2: scale=1.0500000000000005
Pressure = 1979.55872
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0500000000000005
Pressure = 4760.36376
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0600000000000003
Pressure = 6084.44882
Pressure trial 2: scale=1.0700000000000003
Pressure = -5393.32234
Pressure trial 3: scale=1.0650000000000004
Pressure = 2879.4148
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0650000000000004
Pressure = -3523.9311
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0650000000000004
Pressure = 6006.76404
Pressure trial 2: scale=1.0750000000000004
Pressure = -8947.78499
Pressure trial 3: scale=1.0700000000000005
Pressure = 232.04073
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 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: 2197.7198751998831 107.51705797358632
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.7198751998831 107.51705797358632
possibilities:
current fit
0 2197.7198751998831 107.51705797358632
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 -6.957488 0.127332 988.026936 10.028244 578.686699 0.00000042 up 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999617 0.999508 0.999050
1500/1 -6.885481 0.193458 1501.126055 10.171411 6918.527055 -0.00000049 down 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999659 0.999324 0.998066
2000/1 -6.673909 0.257418 1997.418515 11.168474 5623.127821 -0.00000111 down 1.10075322e-06 P1 (1) solid solid solid 0.00000000e+00 2.17739163e-06 Both original halves agree 21100 RESOLVED 0.846850 0.852291 0.844291
2000/2 -6.657269 0.257956 2001.591300 11.399465 1686.654495 -0.00000158 down 2.75648776e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.846062 0.836689 0.833030
2000/3 -6.737544 0.255794 1984.817130 10.543528 -1292.931470 -0.00000553 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 0.958604 0.970462 0.968410
2000/4 -6.676700 0.260434 2020.821325 11.437237 -13849.139467 -0.00000434 down 1.35037821e-07 P1 (1) solid solid solid 2.23527651e-07 4.65479915e-08 Both original halves agree 11400 RESOLVED 0.845569 0.845673 0.846892
2400/1 -6.499300 0.306040 2374.695105 12.913026 9398.357422 0.00000531 up 1.69120555e-05 P1 (1) liquid liquid liquid 1.62083016e-05 1.76158094e-05 Both original halves agree 21100 RESOLVED 0.656125 0.670864 0.671797
2400/2 -6.493479 0.306512 2378.355505 12.990623 4303.400485 0.00000419 up 2.41352903e-05 P1 (1) liquid liquid liquid 2.02431521e-05 2.79479291e-05 Both original halves agree 21200 RESOLVED 0.656945 0.668834 0.662385
2400/3 -6.515824 0.309061 2398.133820 12.615975 18470.950797 0.00000274 up 1.33393332e-05 P1 (1) liquid liquid liquid 1.14797134e-05 1.39353760e-05 Both original halves agree 21300 RESOLVED 0.658114 0.656391 0.658827
2400/4 -6.504434 0.306561 2378.735635 12.333923 17025.184205 0.00000415 up 2.10827850e-05 P1 (1) liquid liquid liquid 2.01797811e-05 2.19857890e-05 Both original halves agree 11400 RESOLVED 0.683357 0.674686 0.663425
2800/1 -6.418829 0.367554 2852.012320 12.985272 14892.412452 -0.00000102 down 3.33766421e-05 P1 (1) liquid liquid liquid 3.95584933e-05 2.51706239e-05 Both original halves agree 11100 RESOLVED 0.657770 0.665143 0.665951
500/1 -7.029233 0.064435 499.978551 9.872611 354.295249 -0.00000008 down 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999945 0.999905 0.999717
======================================================================================================================================================
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/0a0913d1-1a00-4cc4-9b32-bb2c904d3f6d/Mg2Al4O8/Dir_lammps/cost_table.out
Collected 44 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 44
Total wall time = 2:36:01
Total seconds = 9361
Total GPU hours = 2.60
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2197.719875199883
STD_LMP = 107.51705797358632
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.68804390
PBE_energy_eV_per_atom = -6.69227435
N_solid_PBE = 4
SEM_lammps_solid_PBE = 2.00954101e-02 eV/atom
SEM_PBE_solid = 2.00192292e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.49462061
PBE_energy_eV_per_atom = -6.50181571
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 5.69212462e-03 eV/atom
SEM_PBE_liquid = 5.50807489e-03 eV/atom
DH_LMP_raw_PBE = 0.19342329 eV/atom
DH_LMP_PBE = 0.19342329 eV/atom
DH_PBE = 0.19045864 eV/atom
STD_DH_LMP_PBE = 2.08860190e-02 eV/atom
STD_DH_PBE = 2.07631507e-02 eV/atom
COV_DH_PBE_LMP = 4.33529172e-04 (eV/atom)^2
DH_raw_PBE = 0.19045864 eV/atom
MT_PBE = 2164.03490659 K
STD_PBE = 106.04925292 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 4
MT_LMP = 2197.719875199883
STD_LMP = 107.51705797358632
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.68804390
R2SCAN_energy_eV_per_atom = -8.76652368
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 2.00954101e-02 eV/atom
SEM_R2SCAN_solid = 2.36167979e-02 eV/atom
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 ===
Mg2 Al4 O8 1.0 4.9482089900000004 0.0000000000000000 2.8568488300000001 1.6494030000000000 4.6652156800000002 2.8568488300000001 0.0000000000000000 0.0000000000000000 5.7136996499999997 Mg Al O 2 4 8 direct 0.1250000000000000 0.1250000000000000 0.1250000000000000 Mg 0.8750000000000000 0.8750000000000000 0.8750000000000000 Mg 0.5000000000000000 0.5000000000000000 0.0000000000000000 Al 0.5000000000000000 0.5000000000000000 0.5000000000000000 Al 0.0000000000000000 0.5000000000000000 0.5000000000000000 Al 0.5000000000000000 -0.0000000000000000 0.5000000000000000 Al 0.7362793399999999 0.7362793399999999 0.7362793399999999 O 0.2637206600000000 0.2637206600000000 0.7088390200000000 O 0.2637206600000000 0.7088390200000000 0.2637206600000000 O 0.7088390200000000 0.2637206600000000 0.2637206600000000 O 0.7362793399999999 0.2911609800000000 0.7362793399999999 O 0.2911609800000000 0.7362793399999999 0.7362793399999999 O 0.2637206600000000 0.2637206600000000 0.2637206600000000 O 0.7362793399999999 0.7362793399999999 0.2911609800000000 O
No output files have been received yet.