Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0479445 ± 0.0378 eV/atom
4.62594 ± 3.65 kJ/mol of atoms
|
1.96165e-05 ± 1.55e-05
eV/(atom K)
1.89271 ± 1.5 J/(mol of atoms K)
|
| PBE |
0.0466904 ± 0.0386 eV/atom
4.50494 ± 3.72 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
1.89271 ± 1.5 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.0479445 ± 0.0378 eV/atom
4.62594 ± 3.65 kJ/mol of atoms
|
1.96165e-05 ± 1.55e-05
eV/(atom K)
1.89271 ± 1.5 J/(mol of atoms K)
|
| R2SCAN |
0.0542344 ± 0.0428 eV/atom
5.23282 ± 4.13 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
1.89271 ± 1.5 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] |
|---|---|---|
| 23.4626 ± 0.42 | 25.4723 ± 0.649 | 2.00965 ± 0.784 |
=======================================================================================================
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 0.0000000000000000 -10.144488000000001
0.0000000000000000 9.1620240000000006 0.0000000000000000
11.643280000000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.144 9.162 11.643 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 2 2 8 total: 14
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002
0.0000000000000000 0.10914618865875050 -0.0000000000000000
-9.8575699434017769E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 8 8 8 32 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/14823f9b-020d-4aa3-97a1-1a7f6ab95d36/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
solid atom IDs: 1:56
liquid atom IDs: 57:112
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 = 4805.536982
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=1.0
Pressure = 6786.849959
Pressure trial 2: scale=1.01
Pressure = -4960.410723
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=1.01
Pressure = -1268.859775
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=1.01
Pressure = 16868.02862
Pressure trial 2: scale=1.02
Pressure = 14222.79821
Pressure trial 3: scale=1.03
Pressure = 6543.56615
Pressure trial 4: scale=1.04
Pressure = 4920.59234
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 6621.9166234339282
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=1.04
Pressure = 10223.46416
Pressure trial 2: scale=1.05
Pressure = -211.83052
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 10792.999729646886
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=1.04
Pressure = 6644.940982
Pressure trial 2: scale=1.05
Pressure = -854.163604
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 10887.220098873926
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=1.04
Pressure = -8527.551909
Pressure trial 2: scale=1.0350000000000001
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 4665.45668
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.05
Pressure = 1274.75597
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': 9, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9712.4220575449035
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 6271.360643
Pressure trial 2: scale=1.06
Pressure = -3068.23817
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.06
Pressure = -3473.10755
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
Completed! Phase: liquid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2497.6108237000003 10076.940210866884
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.06
Pressure = 2437.783101
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2484.7489525731999 11856.736856308753
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.06
Pressure = -923.16324
Production: at most 8 blocks of 10000 steps, including the first
Wrote summary.csv and summary.out for 19 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2480.2098364770363 202.81828729947088
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 4 4
current fit
1 2480.2098364770363 202.81828729947088
possibilities:
current fit
1 2480.4221501395969 202.91968137873798
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 2479.8794654020517 202.50593724621402
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2480.0426807993986 198.69969241777602
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2481.2148963593768 198.51564171035028
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2482.4066570735695 191.37932808356166
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2482.1268839321137 191.78121105513020
2000.0000000000000 8.0000000000000000 0.0000000000000000 8
1 2509.2375886276714 150.80872173118877
2000.0000000000000 6.0000000000000000 2.0000000000000000 8
1 2319.2948205398998 10600.515487143770
2400.0000000000000 4.0000000000000000 4.0000000000000000 8
1 2456.7759813960870 182.45209968956337
2400.0000000000000 5.0000000000000000 3.0000000000000000 8
1 2539.6682743783558 181.83756718963164
2800.0000000000000 2.0000000000000000 6.0000000000000000 8
1 2470.7349563374087 175.28576432662371
2800.0000000000000 2.0000000000000000 6.0000000000000000 8
1 2470.7752410161334 175.89372669367546
3200.0000000000000 0.0000000000000000 8.0000000000000000 8
1 2446.2246651645878 146.56753712474838
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 2480.0578107916367 199.26135608400472
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2482.0744347216751 185.36512763044931
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2491.1624184650750 163.59843242147400
2200.0000000000000 3.0000000000000000 1.0000000000000000 4
1 2483.5546057179381 193.55120748705738
2600.0000000000000 1.0000000000000000 3.0000000000000000 4
1 2431.9192785149312 159.36757955548097
3000.0000000000000 0.0000000000000000 4.0000000000000000 4
1 2435.7676640972049 141.95489058065772
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3000.0000000000000 K
3000, 3000, 4
Adaptive temp step = 100
3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/1, step_param=1000
Pressure trial 1: scale=1.07
Pressure = -3085.10198
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/2, step_param=1100
Pressure trial 1: scale=1.07
Pressure = 1895.27498
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/3, step_param=1200
Pressure trial 1: scale=1.07
Completed! Phase: solid
2400 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/6, step_param=1500
Pressure trial 1: scale=1.05
Pressure = -7252.88044
Pressure trial 2: scale=1.0450000000000002
Pressure = -2711.416297
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/7, step_param=1600
Pressure trial 1: scale=1.0450000000000002
Pressure = -31.22482
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/8, step_param=1700
Pressure trial 1: scale=1.0450000000000002
Pressure = -302.2042
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/14823f9b-020d-4aa3-97a1-1a7f6ab95d36/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
solid atom IDs: 1:56
liquid atom IDs: 57:112
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: 4/1 usable completed; 4 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: 4/1 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 27 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 15}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2418.6810381763707 121.17018041030660
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2418.6810381763707 121.17018041030660
possibilities:
current fit
1 2418.5776122698608 121.51499776382411
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 2418.4385369397451 121.57251249502481
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2419.4248487539771 120.83019917875204
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2418.9611634335670 120.55146046503742
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2420.6345919402115 119.37203562514973
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2420.3521190839388 119.05360371019430
2000.0000000000000 8.0000000000000000 0.0000000000000000 8
1 2444.7206515843395 99.909854848005651
2000.0000000000000 6.0000000000000000 2.0000000000000000 8
1 2295.2045854051503 171.76823941046334
2400.0000000000000 8.0000000000000000 8.0000000000000000 16
1 2409.0982170797984 98.569147958258313
2400.0000000000000 10.000000000000000 6.0000000000000000 16
1 2488.7528914698823 90.218241099919439
2800.0000000000000 2.0000000000000000 6.0000000000000000 8
1 2426.4937671569242 126.01150061036967
2800.0000000000000 2.0000000000000000 6.0000000000000000 8
1 2427.3949335642228 125.63436790538643
3000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 2409.5554108322121 106.73061084962548
3000.0000000000000 1.0000000000000000 7.0000000000000000 8
1 2430.3094859288599 142.25792697913749
3200.0000000000000 0.0000000000000000 8.0000000000000000 8
1 2414.5304287801023 108.87521723276905
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 2418.7148035120786 121.75047688832858
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2419.7753478321742 118.36995310750810
1750.0000000000000 4.0000000000000000 0.0000000000000000 16
1 2488.7528914698823 90.218241099919439
2800.0000000000000 2.0000000000000000 6.0000000000000000 8
1 2426.4937671569242 126.01150061036967
2800.0000000000000 2.0000000000000000 6.0000000000000000 8
1 2427.3949335642228 125.63436790538643
3000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 2409.5554108322121 106.73061084962548
3000.0000000000000 1.0000000000000000 7.0000000000000000 8
1 2430.3094859288599 142.25792697913749
3200.0000000000000 0.0000000000000000 8.0000000000000000 8
1 2414.5304287801023 108.87521723276905
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 2418.7148035120786 121.75047688832858
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2419.7753478321742 118.36995310750810
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2430.1888671149750 107.93447504569170
2200.0000000000000 3.0000000000000000 1.0000000000000000 4
1 2417.2193075308232 108.45550843571506
2600.0000000000000 1.0000000000000000 3.0000000000000000 4
1 2408.2357756131114 112.97666524841097
2900.0000000000000 0.0000000000000000 4.0000000000000000 4
1 2405.5593634194056 105.43578257975685
3100.0000000000000 0.0000000000000000 4.0000000000000000 4
1 2412.8367912404783 108.25915021253803
=== Find next job to run ===
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 8
Adaptive temp step = 100
2000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/5, step_param=1400
Pressure trial 1: scale=1.0350000000000001
Pressure = -1173.407947
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/6, step_param=1500
Pressure trial 1: scale=1.0350000000000001
Pressure = 7825.644747
Pressure trial 2: scale=1.0450000000000002
Pressure = -5467.14851
Pressure trial 3: scale=1.0400000000000003
Pressure = 1595.40293
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/7, step_param=1600
Pressure trial 1: scale=1.0400000000000003
Pressure = -93.705198
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/8, step_param=1700
Pressure trial 1: scale=1.0400000000000003
Pressure = 55.69769
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 31 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 15}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2444.0887441462728 99.387146463197439
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2400 4 4 8
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2444.0887441462728 99.387146463197439
possibilities:
current fit
1 2444.6658570828736 99.371749644235052
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 -7.327372 0.128671 1004.409685 19.624613 3198.559574 0.00000038 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -7.257893 0.189514 1479.351445 20.034184 -5452.369755 -0.00000037 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -7.068696 0.255808 1996.845840 22.091473 -336.991757 0.00000166 up 7.44495625e-07 P1 (1) solid solid solid 0.00000000e+00 1.53185672e-06 Both original halves agree 11100 RESOLVED
2000/2 -7.086129 0.257396 2009.243050 21.358739 3719.282449 0.00000109 up 1.89599580e-08 P1 (1) solid solid solid 0.00000000e+00 1.50387469e-08 Both original halves agree 11200 RESOLVED
2000/3 -7.055567 0.253875 1981.752980 23.476272 -5661.119278 0.00000201 up 0.00000000e+00 P1 (1) solid solid solid 3.37847006e-07 0.00000000e+00 Both original halves agree 21300 RESOLVED
2000/4 -7.084328 0.251004 1959.348420 21.822037 -1061.409606 -0.00000244 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
2000/5 -7.048161 0.254807 1989.030155 22.967287 -4970.134299 0.00000076 up 1.93004555e-06 solid solid solid 5.65395676e-07 6.22646903e-07 Both original halves agree 21500 RESOLVED
2000/6 -7.053956 0.251450 1962.829280 22.170265 -2008.741929 0.00000439 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED
2000/7 -7.089105 0.261179 2038.772540 22.647873 -2170.164855 -0.00000061 down 1.59329213e-06 solid solid solid 1.07015097e-06 2.11643329e-06 Both original halves agree 21700 RESOLVED
2000/8 -7.078296 0.255757 1996.449960 22.584700 -5105.351791 -0.00000017 down 0.00000000e+00 solid solid solid 9.69735362e-07 0.00000000e+00 Both original halves agree 21800 RESOLVED
2400/1 -6.960868 0.313943 2450.646075 27.141505 -2231.069631 0.00000071 up 1.62638390e-05 P1 (1) liquid liquid liquid 1.67529648e-05 1.29379385e-05 Both original halves agree 81100 RESOLVED
2400/2 -7.018698 0.312261 2437.516870 22.704113 1974.580900 -0.00000809 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2400/3 -6.923982 0.301667 2354.824105 26.178768 3163.615081 0.00000042 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.64744682e-06 Both original halves agree 61300 RESOLVED
2400/4 -6.963459 0.304598 2377.705050 25.179296 3299.382668 0.00000065 up 1.29090777e-05 P1 (1) liquid liquid liquid 1.39727094e-05 1.18454461e-05 Both original halves agree 31400 RESOLVED
2400/5 -6.972010 0.306311 2391.076485 23.748432 6092.505954 0.00000058 up 1.14170642e-06 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED
2400/6 -6.937227 0.306514 2392.654680 23.032453 3812.980335 0.00000173 up 1.70517710e-05 P1 (1) liquid liquid liquid 2.10668835e-05 1.30366585e-05 Both original halves agree 11600 RESOLVED
2400/7 -7.025119 0.307256 2398.449500 22.405982 465.146773 -0.00000132 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED
2400/8 -6.940740 0.307074 2397.031765 26.379178 356.299246 0.00000075 up 2.02944035e-05 P1 (1) liquid liquid liquid 1.96156631e-05 2.08587013e-05 Both original halves agree 41800 RESOLVED
2800/1 -6.869976 0.357201 2788.325865 25.806965 7162.923826 0.00000226 up 1.16557028e-05 P1 (1) liquid liquid liquid 1.01890092e-05 1.31223965e-05 Both original halves agree 21100 RESOLVED
2800/2 -6.873654 0.361457 2821.548735 23.665344 8596.324452 -0.00000255 down 5.01602284e-05 P1 (1) liquid liquid liquid 4.44297138e-05 2.71748440e-05 Both original halves agree 11200 RESOLVED
2800/3 -6.883029 0.351246 2741.841315 23.615999 6250.038457 0.00000395 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
2800/4 -6.880280 0.360907 2817.254555 24.225268 5616.837333 -0.00000610 down 3.80510706e-05 P1 (1) liquid liquid liquid 1.04827927e-05 3.01281300e-05 Both original halves agree 11400 RESOLVED
3000/1 -6.773269 0.379871 2965.287680 28.427684 401.594190 0.00000126 up 4.28765882e-05 P1 (1) liquid liquid liquid 6.25173896e-05 2.32357867e-05 Both original halves agree 41100 RESOLVED
3000/2 -6.813682 0.380831 2972.780710 26.163773 2599.764308 -0.00000098 down 6.81083246e-05 P1 (1) liquid liquid liquid 4.27206834e-05 5.60965255e-05 Both original halves agree 21200 RESOLVED
3000/3 -6.793399 0.376244 2936.973915 26.786761 4759.228828 0.00000066 up 2.97032558e-05 P1 (1) liquid liquid liquid 2.06115458e-05 3.87949657e-05 Both original halves agree 21300 RESOLVED
3000/4 -6.800292 0.383123 2990.670105 25.323424 2642.775062 0.00000264 up 3.05064773e-05 P1 (1) liquid liquid liquid 2.98585429e-05 3.11544116e-05 Both original halves agree 11400 RESOLVED
3200/1 -6.770552 0.402944 3145.394165 24.167819 7563.034779 0.00000276 up 3.54661396e-05 P1 (1) liquid liquid liquid 5.73471348e-05 1.35851443e-05 Both original halves agree 11100 RESOLVED
3200/2 -6.785746 0.420180 3279.942270 24.512767 9835.539740 0.00000045 up 8.51207304e-05 P1 (1) liquid liquid liquid 9.03989474e-05 5.57761574e-05 Both original halves agree 11200 RESOLVED
3200/3 -6.757948 0.409250 3194.622460 24.585949 4315.163032 0.00000141 up 3.91420203e-05 P1 (1) liquid liquid liquid 4.40820041e-05 3.42020365e-05 Both original halves agree 11300 RESOLVED
3200/4 -6.779536 0.403615 3150.634920 24.581017 5693.359076 -0.00000125 down 4.42490979e-05 P1 (1) liquid liquid liquid 1.64672836e-05 7.20309121e-05 Both original halves agree 11400 RESOLVED
500/1 -7.389139 0.063270 493.890096 19.495534 695.705129 -0.00000020 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 31 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 15}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/14823f9b-020d-4aa3-97a1-1a7f6ab95d36/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 31
Total log files (incl. subruns) = 77
Total wall time = 8:59:45
Total seconds = 32385
Total GPU hours = 9.00
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2444.088744146273
STD_LMP = 99.38714646319744
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.00206991
PBE_energy_eV_per_atom = -7.00155480
N_solid_PBE = 4
SEM_lammps_solid_PBE = 3.58098583e-02 eV/atom
SEM_PBE_solid = 3.62519007e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.95412540
PBE_energy_eV_per_atom = -6.95486443
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.21893320e-02 eV/atom
SEM_PBE_liquid = 1.31737905e-02 eV/atom
DH_LMP_raw_PBE = 0.04794451 eV/atom
DH_LMP_PBE = 0.04794451 eV/atom
DH_PBE = 0.04669037 eV/atom
STD_DH_LMP_PBE = 3.78275795e-02 eV/atom
STD_DH_PBE = 3.85713502e-02 eV/atom
COV_DH_PBE_LMP = 1.45787499e-03 (eV/atom)^2
DH_raw_PBE = 0.04669037 eV/atom
MT_PBE = 2380.15594353 K
STD_PBE = 152.23942004 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2444.088744146273
STD_LMP = 99.38714646319744
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.00206991
R2SCAN_energy_eV_per_atom = -12.38187838
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 3.58098583e-02 eV/atom
SEM_R2SCAN_solid = 4.01373067e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.95412540
R2SCAN_energy_eV_per_atom = -12.32764402
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.21893320e-02 eV/atom
SEM_R2SCAN_liquid = 1.49716167e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.04794451 eV/atom
DH_LMP_R2SCAN = 0.04794451 eV/atom
DH_R2SCAN = 0.05423436 eV/atom
STD_DH_LMP_R2SCAN = 3.78275795e-02 eV/atom
STD_DH_R2SCAN = 4.28386822e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.61002212e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.05423436 eV/atom
MT_R2SCAN = 2764.72946716 K
STD_R2SCAN = 272.30797651 K
=== DFT corrections end ===
Cs2 Ti2 Al2 O8 1.0 -2.9108200000000002 4.5810120000000003 5.0722440000000004 2.9108200000000002 -4.5810120000000003 5.0722440000000004 2.9108200000000002 4.5810120000000003 -5.0722440000000004 Cs Ti Al O 2 2 2 8 direct 0.4515070000000000 0.9515070000000000 0.5000000000000000 Cs 0.0483340000000000 0.0483340000000000 0.0000000000000000 Cs 0.4693010000000000 0.6685470000000000 0.8007530000000000 Ti 0.8677940000000000 0.6685470000000000 0.1992470000000000 Ti 0.6426880000000000 0.3307850000000000 0.3119030000000000 Al 0.0188820000000000 0.3307850000000000 0.6880970000000000 Al 0.0192810000000000 0.4965650000000000 0.0120170000000000 O 0.0192810000000000 0.0072630000000000 0.5227150000000000 O 0.4845480000000000 0.4965650000000000 0.4772850000000000 O 0.4845480000000000 0.0072630000000000 0.9879829999999999 O 0.7477040000000000 0.4967630000000000 0.2509400000000000 O 0.2458230000000000 0.4967630000000000 0.7490599999999999 O 0.8249260000000000 0.3249260000000000 0.5000000000000000 O 0.6753860000000000 0.6753860000000000 0.0000000000000000 O
No output files have been received yet.