Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0776012 ± 0.0191 eV/atom
7.48738 ± 1.84 kJ/mol of atoms
|
3.08336e-05 ± 7.62e-06
eV/(atom K)
2.97499 ± 0.736 J/(mol of atoms K)
|
| PBE |
0.0773742 ± 0.02 eV/atom
7.46547 ± 1.93 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
2.97499 ± 0.736 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.0776012 ± 0.0191 eV/atom
7.48738 ± 1.84 kJ/mol of atoms
|
3.08336e-05 ± 7.62e-06
eV/(atom K)
2.97499 ± 0.736 J/(mol of atoms K)
|
| R2SCAN |
0.0865995 ± 0.023 eV/atom
8.35558 ± 2.22 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
2.97499 ± 0.736 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) |
1.91823 J/(mol of atoms K)
1.9881e-05 eV/(atom K)
|
20.5766 J/(mol of atoms K)
0.000213261 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
1.91823 J/(mol of atoms K)
1.9881e-05 eV/(atom K)
|
20.5766 J/(mol of atoms K)
0.000213261 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] |
|---|---|---|
| 23.1678 ± 0.471 | 24.9034 ± 0.78 | 1.73562 ± 0.934 |
=======================================================================================================
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/33e70022-f8bb-4467-a42c-a47fd4c9171d/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 = -793.306733
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 = 6286.678649
Pressure trial 2: scale=1.01
Pressure = -8734.23423
Pressure trial 3: scale=1.0050000000000001
Pressure = -1314.56781
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=1.0050000000000001
Pressure = 6343.915336
Pressure trial 2: scale=1.0150000000000001
Pressure = 2899.523375
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=1.0150000000000001
Pressure = 620.180624
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 6624.5112376103316
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=1.0150000000000001
Pressure = 23528.82168
Pressure trial 2: scale=1.0250000000000001
Pressure = 6633.32823
Pressure trial 3: scale=1.0350000000000001
Pressure = 8412.515602
Pressure trial 4: scale=1.0450000000000002
Pressure = 8900.88214
Pressure trial 5: scale=1.0550000000000002
Pressure = -410.26236
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 10805.661836111472
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=1.0150000000000001
Pressure = 10639.40747
Pressure trial 2: scale=1.0250000000000001
Pressure = 7936.67777
Pressure trial 3: scale=1.0350000000000001
Pressure = 5898.31104
Pressure trial 4: scale=1.0450000000000002
Pressure = -1137.596636
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10431.553770673108
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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=1.0450000000000002
Pressure = 2952.303881
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=1.0450000000000002
Pressure = -3892.07678
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=1.0450000000000002
Pressure = -2209.86194
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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=1.0550000000000002
Pressure = 6024.89649
Pressure trial 2: scale=1.0650000000000002
Pressure = -5044.34407
Pressure trial 3: scale=1.0600000000000003
Pressure = -396.403153
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=1.0600000000000003
Pressure = 305.0551
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0600000000000003
Pressure = 537.087517
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 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: 2415.3869889735997 8639.5151501700602
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 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=1.0150000000000001
Pressure = 14774.27158
Pressure trial 2: scale=1.0250000000000001
Pressure = -988.09038
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=1.0250000000000001
Pressure = 8527.481985
Pressure trial 2: scale=1.0350000000000001
Pressure = -611.88846
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=1.0350000000000001
Pressure = -461.68611
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
2000, 2000, 4
Adaptive temp step = 100
2000 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: 2502.3346175279180 178.97501563179188
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2502.3346175279180 178.97501563179188
possibilities:
current fit
0 2502.3346175279180 178.97501563179188
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2600, 2600, 4
Adaptive temp step = 100
2600 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/1, step_param=1000
Pressure trial 1: scale=1.0450000000000002
Pressure = 1869.85836
Production: at most 8 blocks of 10000 steps, including the first
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=1.0450000000000002
Pressure = -2043.32494
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/7, step_param=1600
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 = -99.77419
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
Wrote summary.csv and summary.out for 23 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2641.2085668715190 330.04402095608896
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 2 2 4
2800 0 4 4
current fit
1 2641.2085668715190 330.04402095608896
possibilities:
current fit
1 2640.8692131386401 327.17399645022988
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 2638.8438518232497 325.54564979317291
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2630.7987026027690 303.31141478152944
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2629.7683661197293 300.51303678597765
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2614.0543975422511 258.30473026461920
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2613.6935299696975 256.11336530518628
2000.0000000000000 8.0000000000000000 0.0000000000000000 8
1 2571.0947288561897 136.29136339353431
2000.0000000000000 7.0000000000000000 1.0000000000000000 8
1 2515.3186677129197 7692.3397837089251
2400.0000000000000 12.000000000000000 4.0000000000000000 16
1 2652.2884062455614 314.37833421364996
2400.0000000000000 12.000000000000000 4.0000000000000000 16
1 2652.8040938908248 316.57699870891270
2600.0000000000000 4.0000000000000000 4.0000000000000000 8
1 2646.5028650716681 297.47521061507223
2600.0000000000000 3.0000000000000000 5.0000000000000000 8
1 2531.4219639207681 105.41709982274249
2800.0000000000000 0.0000000000000000 8.0000000000000000 8
1 2515.9515045056487 73.412254597555787
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 2629.8806275248212 302.17259318900329
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2599.4510088457073 221.38036424184097
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2577.9075505796604 160.03822474757669
2200.0000000000000 3.0000000000000000 1.0000000000000000 4
1 2508.9619106603609 6268.6531123310115
2500.0000000000000 2.0000000000000000 2.0000000000000000 4
1 2597.5084248088820 236.18609281079412
2700.0000000000000 1.0000000000000000 3.0000000000000000 4
1 2552.8770866250493 114.20760859031417
=== Find next job to run ===
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1500, 1500, 2
Adaptive temp step = 100
1500 K: 1/2 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.0150000000000001
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2613.9163131106880 258.54083007435088
500 1 0 1
1000 1 0 1
1500 2 0 2
2000 4 0 4
2400 6 2 8
2600 2 2 4
2800 0 4 4
current fit
1 2613.9163131106880 258.54083007435088
possibilities:
current fit
1 2613.5160175747328 258.46581843325868
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 2612.7774863084101 254.27571991959906
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2610.4661345207815 248.12658657108275
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 2609.8833700959049 247.42452926910397
1500.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2593.8679311293786 202.91519956374484
1500.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2592.8922609236261 201.75897441540059
2000.0000000000000 8.0000000000000000 0.0000000000000000 8
1 2569.7973053754099 132.91442495489872
2000.0000000000000 7.0000000000000000 1.0000000000000000 8
1 2501.1783832861338 7362.3676978799449
2400.0000000000000 12.000000000000000 4.0000000000000000 16
1 2630.9159890367396 260.19813250345533
2400.0000000000000 12.000000000000000 4.0000000000000000 16
1 2630.3719975834333 258.53086525217657
2600.0000000000000 4.0000000000000000 4.0000000000000000 8
1 2622.5640067777567 233.95788204461715
2600.0000000000000 3.0000000000000000 5.0000000000000000 8
1 2530.9457061888597 102.73357062631810
2800.0000000000000 0.0000000000000000 8.0000000000000000 8
1 2516.4987989829947 73.646059255223804
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 2610.2081457935151 249.73544008832295
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2592.5406747067746 202.01136679140149
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 2575.8998772411119 153.86221271872719
2200.0000000000000 3.0000000000000000 1.0000000000000000 4
1 2516.9601667699890 5399.0092996546900
2500.0000000000000 2.0000000000000000 2.0000000000000000 4
1 2582.9078216258658 197.08325447089851
2700.0000000000000 1.0000000000000000 3.0000000000000000 4
1 2551.2632479313165 110.52861911789392
=== Find next job to run ===
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 8
Adaptive temp step = 100
2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/5, step_param=1400
Pressure trial 1: scale=1.0600000000000003
Pressure = -7642.38422
Pressure trial 2: scale=1.0550000000000004
Pressure = 1985.25578
Production: at most 8 blocks of 10000 steps, including the first
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 -7.324158 0.126886 990.475470 19.526209 5002.159621 -0.00000064 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -7.189544 0.195359 1524.982270 19.960033 3201.357430 0.00000014 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/2 -7.197661 0.193879 1513.429785 20.243380 -5990.805384 -0.00000291 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.12850038e-07 Both original halves agree 11200 RESOLVED
2000/1 -7.110452 0.252089 1967.815370 20.922544 -1538.587796 0.00000012 up 5.26837719e-07 P1 (1) solid solid solid 0.00000000e+00 5.27540936e-07 Both original halves agree 11100 RESOLVED
2000/2 -7.078904 0.254569 1987.172445 21.726508 1965.412669 -0.00000017 down 1.92316502e-06 P1 (1) solid solid solid 2.85793504e-06 9.88395006e-07 Both original halves agree 11200 RESOLVED
2000/3 -7.094670 0.256862 2005.072240 21.611973 -1337.679375 -0.00000007 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
2000/4 -7.028383 0.258703 2019.442720 22.593522 1510.234580 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 51400 RESOLVED
2400/1 -7.020137 0.303727 2370.903810 22.390660 -802.533038 -0.00000181 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2400/2 -6.970651 0.307613 2401.238795 23.505808 4824.417557 0.00000157 up 1.37228957e-05 P1 (1) liquid liquid liquid 1.14892939e-05 1.17207831e-05 Both original halves agree 41200 RESOLVED
2400/3 -6.944057 0.308630 2409.172705 27.249223 -4667.032046 0.00000069 up 3.12962625e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61300 RESOLVED
2400/4 -6.998716 0.309365 2414.914955 22.339236 3027.247670 0.00000197 up 6.15300544e-08 P1 (1) solid solid solid 0.00000000e+00 5.47811883e-07 Both original halves agree 11400 RESOLVED
2400/5 -6.993600 0.298731 2331.904565 22.082623 -1826.312073 -0.00000041 down 8.52333688e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21500 RESOLVED
2400/6 -6.953235 0.305459 2384.423465 22.855367 1899.344000 0.00000184 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED
2400/7 -7.003859 0.310179 2421.268350 23.260546 -8842.535250 -0.00000147 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21700 RESOLVED
2400/8 -6.938705 0.309135 2413.120045 26.384698 2736.931824 0.00000048 up 1.46219865e-05 P1 (1) liquid liquid liquid 1.06247171e-05 1.86192560e-05 Both original halves agree 31800 RESOLVED
2600/1 -6.968058 0.340317 2656.524040 22.610919 6421.731209 -0.00000567 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2600/2 -6.935042 0.330524 2580.078035 22.597986 8216.264985 -0.00000626 down 1.34310161e-05 P1 (1) liquid liquid liquid 1.23569516e-05 1.45050806e-05 Both original halves agree 11200 RESOLVED
2600/3 -6.861300 0.334368 2610.085500 27.541198 -4241.727863 0.00000039 up 2.92175847e-05 P1 (1) liquid liquid liquid 3.29627586e-05 2.39208079e-05 Both original halves agree 81300 RESOLVED
2600/4 -6.923067 0.333327 2601.958575 23.012836 6263.387560 -0.00000039 down 5.62970585e-06 P1 (1) solid solid solid 1.43905253e-06 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/1 -6.837194 0.359139 2803.450990 25.391686 518.663465 0.00000001 up 2.52994997e-05 P1 (1) liquid liquid liquid 3.25283484e-05 1.80706510e-05 Both original halves agree 21100 RESOLVED
2800/2 -6.842320 0.362182 2827.204080 26.975283 -1445.215471 0.00000097 up 1.80293761e-05 P1 (1) liquid liquid liquid 1.46165068e-05 1.34379442e-05 Both original halves agree 41200 RESOLVED
2800/3 -6.837004 0.355895 2778.125990 23.787448 5102.218614 -0.00000022 down 5.93117791e-05 P1 (1) liquid liquid liquid 6.66307816e-05 3.54582037e-05 Both original halves agree 11300 RESOLVED
2800/4 -6.850901 0.349079 2724.921505 25.138667 -469.106709 0.00000199 up 2.64059856e-05 P1 (1) liquid liquid liquid 1.34478626e-05 3.93641086e-05 Both original halves agree 21400 RESOLVED
2800/5 -6.874753 0.358787 2800.702570 23.778980 7539.287535 0.00000211 up 1.56705187e-05 P1 (1) liquid liquid liquid 1.57464615e-05 1.25625039e-05 Both original halves agree 11500 RESOLVED
2800/6 -6.870985 0.357044 2787.096970 23.038867 14387.468355 0.00000817 up 2.74935630e-05 P1 (1) liquid liquid liquid 2.97271139e-05 2.52600121e-05 Both original halves agree 11600 RESOLVED
2800/7 -6.863112 0.351130 2740.934425 23.132936 8612.849640 0.00000058 up 1.64285993e-05 P1 (1) liquid liquid liquid 1.67530395e-05 1.61041591e-05 Both original halves agree 11700 RESOLVED
2800/8 -6.851733 0.356720 2784.568950 23.913808 4943.335709 -0.00000288 down 3.54902817e-05 P1 (1) liquid liquid liquid 3.29222623e-05 2.00777512e-05 Both original halves agree 11800 RESOLVED
500/1 -7.387077 0.064022 499.759290 19.348738 753.482501 0.00000003 up 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 28 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/33e70022-f8bb-4467-a42c-a47fd4c9171d/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 73
Total wall time = 4:29:11
Total seconds = 16151
Total GPU hours = 4.49
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/33e70022-f8bb-4467-a42c-a47fd4c9171d/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: 2/1 usable completed; 2 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: 2/1 usable completed; 2 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 28 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2516.7775810975500 73.697419009344642
500 1 0 1
1000 1 0 1
1500 2 0 2
2000 4 0 4
2400 6 2 8
2600 2 2 4
2800 0 8 8
current fit
1 2516.7775810975500 73.697419009344642
possibilities:
current fit
1 2517.1586703287876 73.553132176314293
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 -7.324158 0.126886 990.475470 19.526209 5002.159621 -0.00000064 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -7.189544 0.195359 1524.982270 19.960033 3201.357430 0.00000014 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/2 -7.197661 0.193879 1513.429785 20.243380 -5990.805384 -0.00000291 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.12850038e-07 Both original halves agree 11200 RESOLVED
2000/1 -7.110452 0.252089 1967.815370 20.922544 -1538.587796 0.00000012 up 5.26837719e-07 P1 (1) solid solid solid 0.00000000e+00 5.27540936e-07 Both original halves agree 11100 RESOLVED
2000/2 -7.078904 0.254569 1987.172445 21.726508 1965.412669 -0.00000017 down 1.92316502e-06 P1 (1) solid solid solid 2.85793504e-06 9.88395006e-07 Both original halves agree 11200 RESOLVED
2000/3 -7.094670 0.256862 2005.072240 21.611973 -1337.679375 -0.00000007 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
2000/4 -7.028383 0.258703 2019.442720 22.593522 1510.234580 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 51400 RESOLVED
2400/1 -7.020137 0.303727 2370.903810 22.390660 -802.533038 -0.00000181 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2400/2 -6.970651 0.307613 2401.238795 23.505808 4824.417557 0.00000157 up 1.37228957e-05 P1 (1) liquid liquid liquid 1.14892939e-05 1.17207831e-05 Both original halves agree 41200 RESOLVED
2400/3 -6.944057 0.308630 2409.172705 27.249223 -4667.032046 0.00000069 up 3.12962625e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61300 RESOLVED
2400/4 -6.998716 0.309365 2414.914955 22.339236 3027.247670 0.00000197 up 6.15300544e-08 P1 (1) solid solid solid 0.00000000e+00 5.47811883e-07 Both original halves agree 11400 RESOLVED
2400/5 -6.993600 0.298731 2331.904565 22.082623 -1826.312073 -0.00000041 down 8.52333688e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21500 RESOLVED
2400/6 -6.953235 0.305459 2384.423465 22.855367 1899.344000 0.00000184 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED
2400/7 -7.003859 0.310179 2421.268350 23.260546 -8842.535250 -0.00000147 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21700 RESOLVED
2400/8 -6.938705 0.309135 2413.120045 26.384698 2736.931824 0.00000048 up 1.46219865e-05 P1 (1) liquid liquid liquid 1.06247171e-05 1.86192560e-05 Both original halves agree 31800 RESOLVED
2600/1 -6.968058 0.340317 2656.524040 22.610919 6421.731209 -0.00000567 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2600/2 -6.935042 0.330524 2580.078035 22.597986 8216.264985 -0.00000626 down 1.34310161e-05 P1 (1) liquid liquid liquid 1.23569516e-05 1.45050806e-05 Both original halves agree 11200 RESOLVED
2600/3 -6.861300 0.334368 2610.085500 27.541198 -4241.727863 0.00000039 up 2.92175847e-05 P1 (1) liquid liquid liquid 3.29627586e-05 2.39208079e-05 Both original halves agree 81300 RESOLVED
2600/4 -6.923067 0.333327 2601.958575 23.012836 6263.387560 -0.00000039 down 5.62970585e-06 P1 (1) solid solid solid 1.43905253e-06 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/1 -6.837194 0.359139 2803.450990 25.391686 518.663465 0.00000001 up 2.52994997e-05 P1 (1) liquid liquid liquid 3.25283484e-05 1.80706510e-05 Both original halves agree 21100 RESOLVED
2800/2 -6.842320 0.362182 2827.204080 26.975283 -1445.215471 0.00000097 up 1.80293761e-05 P1 (1) liquid liquid liquid 1.46165068e-05 1.34379442e-05 Both original halves agree 41200 RESOLVED
2800/3 -6.837004 0.355895 2778.125990 23.787448 5102.218614 -0.00000022 down 5.93117791e-05 P1 (1) liquid liquid liquid 6.66307816e-05 3.54582037e-05 Both original halves agree 11300 RESOLVED
2800/4 -6.850901 0.349079 2724.921505 25.138667 -469.106709 0.00000199 up 2.64059856e-05 P1 (1) liquid liquid liquid 1.34478626e-05 3.93641086e-05 Both original halves agree 21400 RESOLVED
2800/5 -6.874753 0.358787 2800.702570 23.778980 7539.287535 0.00000211 up 1.56705187e-05 P1 (1) liquid liquid liquid 1.57464615e-05 1.25625039e-05 Both original halves agree 11500 RESOLVED
2800/6 -6.870985 0.357044 2787.096970 23.038867 14387.468355 0.00000817 up 2.74935630e-05 P1 (1) liquid liquid liquid 2.97271139e-05 2.52600121e-05 Both original halves agree 11600 RESOLVED
2800/7 -6.863112 0.351130 2740.934425 23.132936 8612.849640 0.00000058 up 1.64285993e-05 P1 (1) liquid liquid liquid 1.67530395e-05 1.61041591e-05 Both original halves agree 11700 RESOLVED
2800/8 -6.851733 0.356720 2784.568950 23.913808 4943.335709 -0.00000288 down 3.54902817e-05 P1 (1) liquid liquid liquid 3.29222623e-05 2.00777512e-05 Both original halves agree 11800 RESOLVED
500/1 -7.387077 0.064022 499.759290 19.348738 753.482501 0.00000003 up 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 28 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/33e70022-f8bb-4467-a42c-a47fd4c9171d/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 73
Total wall time = 4:29:11
Total seconds = 16151
Total GPU hours = 4.49
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 2516.77758109755
STD_LMP = 73.69741900934464
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.99304800
PBE_energy_eV_per_atom = -7.00595912
N_solid_PBE = 7
SEM_lammps_solid_PBE = 1.14149533e-02 eV/atom
SEM_PBE_solid = 1.21553290e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.91544680
PBE_energy_eV_per_atom = -6.92858498
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 1.52518190e-02 eV/atom
SEM_PBE_liquid = 1.59023247e-02 eV/atom
DH_LMP_raw_PBE = 0.07760119 eV/atom
DH_LMP_PBE = 0.07760119 eV/atom
DH_PBE = 0.07737415 eV/atom
STD_DH_LMP_PBE = 1.90504368e-02 eV/atom
STD_DH_PBE = 2.00158925e-02 eV/atom
COV_DH_PBE_LMP = 3.80722199e-04 (eV/atom)^2
Cp_solid_PBE = 1.98810268e-05 eV/atom/K
Cp_liquid_PBE = 2.13261012e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 91.43 K
DH_raw_PBE = 0.07737415 eV/atom
MT_PBE = 2509.41389435 K
STD_PBE = 87.93494842 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2516.77758109755
STD_LMP = 73.69741900934464
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.99304800
R2SCAN_energy_eV_per_atom = -12.38750996
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 1.14149533e-02 eV/atom
SEM_R2SCAN_solid = 1.37238395e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.91544680
R2SCAN_energy_eV_per_atom = -12.30091044
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 1.52518190e-02 eV/atom
SEM_R2SCAN_liquid = 1.84509143e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.07760119 eV/atom
DH_LMP_R2SCAN = 0.07760119 eV/atom
DH_R2SCAN = 0.08659953 eV/atom
STD_DH_LMP_R2SCAN = 1.90504368e-02 eV/atom
STD_DH_R2SCAN = 2.29952171e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.34253265e-04 (eV/atom)^2
Cp_solid_R2SCAN = 1.98810268e-05 eV/atom/K
Cp_liquid_R2SCAN = 2.13261012e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 91.43 K
DH_raw_R2SCAN = 0.08659953 eV/atom
MT_R2SCAN = 2808.61329599 K
STD_R2SCAN = 137.44379872 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.