Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.100369 ± 0.0147 eV/atom
9.68409 ± 1.42 kJ/mol of atoms
|
4.91722e-05 ± 7.29e-06
eV/(atom K)
4.7444 ± 0.703 J/(mol of atoms K)
|
| PBE |
0.100523 ± 0.0147 eV/atom
9.69897 ± 1.42 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
4.7444 ± 0.703 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.100369 ± 0.0147 eV/atom
9.68409 ± 1.42 kJ/mol of atoms
|
4.91722e-05 ± 7.29e-06
eV/(atom K)
4.7444 ± 0.703 J/(mol of atoms K)
|
| R2SCAN |
0.133042 ± 0.0165 eV/atom
12.8366 ± 1.59 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
4.7444 ± 0.703 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) |
34.759 J/(mol of atoms K)
0.000360252 eV/(atom K)
|
18.1276 J/(mol of atoms K)
0.000187879 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
34.759 J/(mol of atoms K)
0.000360252 eV/(atom K)
|
18.1276 J/(mol of atoms K)
0.000187879 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] |
|---|---|---|
| 10.361 ± 0.14 | 12.5795 ± 0.357 | 2.21851 ± 0.385 |
=======================================================================================================
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:
-7.3447990000000001 -7.9330369999999997 1.5117130000000003
5.4240290000000000 -7.9330309999999997 -5.1779539999999997
6.9695330000000002 -3.9656660000000001 8.1260240000000010
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.916 10.916 11.416 77.400 93.425 82.639
In UNIT-cell, number of atoms: 4 6 total: 10
Inverse Matrix is:
-6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002
-6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002
2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002
In SUPER-cell, number of atoms: 60 90 total: 150
POSCAR_STRCT atoms = 150
Accepted radius = 11 with 150 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/b2fe850c-da6f-4401-9f8c-f72615eaba9e/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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 = 2668.291254
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 = 30525.9588
Pressure trial 2: scale=1.01
Pressure = -25954.6063
Pressure trial 3: scale=1.0050000000000001
Pressure = 1604.675356
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 = 59439.8194
Pressure trial 2: scale=1.0150000000000001
Pressure = -6210.82958
Pressure trial 3: scale=1.0100000000000002
Pressure = 26349.5546
Pressure trial 4: scale=1.0125000000000002
Pressure = 15133.542192
Pressure trial 5: scale=1.0150000000000001
Pressure = -1638.14548
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 = 86372.7411
Pressure trial 2: scale=1.0250000000000001
Pressure = 74562.8882
Pressure trial 3: scale=1.0350000000000001
Pressure = 29640.6803
Pressure trial 4: scale=1.0450000000000002
Pressure = 31431.6699
Pressure trial 5: scale=1.0550000000000002
Pressure = -598.873464
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 6626.7406924964462
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=1.0550000000000002
Pressure = 56984.2682
Pressure trial 2: scale=1.0650000000000002
Pressure = 40662.6274
Pressure trial 3: scale=1.0750000000000002
Pressure = 21398.2163
Pressure trial 4: scale=1.0850000000000002
Pressure = 16412.8041
Pressure trial 5: scale=1.0950000000000002
Pressure = 1883.0151
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 10796.330326010220
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=1.0550000000000002
Pressure = 25878.85651
Pressure trial 2: scale=1.0650000000000002
Pressure = 7522.71715
Pressure trial 3: scale=1.0750000000000002
Pressure = -121.6728
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 10880.105027379610
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=1.0550000000000002
Pressure = 981.5354
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 2000/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2009.2417015000001 10644.535997545823
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1.5 0.5 2
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 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=1.0550000000000002
Pressure = -26037.84763
Pressure trial 2: scale=1.0500000000000003
Pressure = -31600.94349
Pressure trial 3: scale=1.0450000000000004
Pressure = -34173.34239
Pressure trial 4: scale=1.0400000000000005
Pressure = 5663.56686
Pressure trial 5: scale=1.0425000000000004
Pressure = -28742.361798
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
2200, 2200, 1
Adaptive temp step = 100
2200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/1, step_param=1000
Pressure trial 1: scale=1.0550000000000002
Pressure = 20205.4799
Pressure trial 2: scale=1.0650000000000002
Pressure = -9444.18619
Pressure trial 3: scale=1.0600000000000003
Pressure = -2781.33371
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 9 trajectories
Wrote phase_pred.csv: {'solid': 5, 'unresolved': 1, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2020.9401234240004 10903.989813742752
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 1.5 0.5 2
2200 0 1 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 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=1.0550000000000002
Pressure = -26865.19478
Pressure trial 2: scale=1.0500000000000003
Pressure = 8982.070062
Pressure trial 3: scale=1.0525000000000002
Pressure = -2711.12084
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0550000000000002
Pressure = 2559.43169
Production: at most 8 blocks of 10000 steps, including the first
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/b2fe850c-da6f-4401-9f8c-f72615eaba9e/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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: 2/1 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: 2/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'solid': 6, 'unresolved': 1, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2003.8062216454000 10101.939391828018
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 1.5 0.5 2
2200 0 1 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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=1.0525000000000002
Pressure = -5149.89943
Pressure trial 2: scale=1.0475000000000003
Pressure = -5105.599601
Pressure trial 3: scale=1.0425000000000004
Pressure = 33298.2533
Pressure trial 4: scale=1.0450000000000004
Pressure = 14679.71171
Pressure trial 5: scale=1.0475000000000003
Pressure = 17783.8867
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0475000000000003
Pressure = 12372.1993
Pressure trial 2: scale=1.0575000000000003
Pressure = -16496.16653
Pressure trial 3: scale=1.0525000000000004
Pressure = -13968.67178
Pressure trial 4: scale=1.0475000000000005
Pressure = -912.15397
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0475000000000005
Pressure = 17141.1029
Pressure trial 2: scale=1.0575000000000006
Pressure = -20108.74088
Pressure trial 3: scale=1.0525000000000007
Pressure = -395.05802
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0550000000000002
Pressure = -12150.54835
Pressure trial 2: scale=1.0500000000000003
Pressure = 5258.05037
Pressure trial 3: scale=1.0525000000000002
Pressure = -9148.14256
Pressure trial 4: scale=1.0512500000000002
Pressure = 7587.77274
Pressure trial 5: scale=1.0518750000000003
Pressure = 6908.74213
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0518750000000003
Pressure = 3138.03446
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 2000/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2011.2803810931280 711.82335848673404
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 0 1 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
2200, 2200, 4
Adaptive temp step = 100
2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/2, step_param=1100
Pressure trial 1: scale=1.0600000000000003
Pressure = 3241.83785
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/3, step_param=1200
Pressure trial 1: scale=1.0600000000000003
Pressure = -1397.06076
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/4, step_param=1300
Pressure trial 1: scale=1.0600000000000003
Pressure = 11406.13717
Pressure trial 2: scale=1.0700000000000003
Pressure = 8665.38821
Pressure trial 3: scale=1.0800000000000003
Pressure = -22158.41486
Pressure trial 4: scale=1.0750000000000004
Pressure = -1647.98066
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 2200 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2041.1644597220063 49.997569735984172
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 0 4 4
2400 0 1 1
2800 0 1 1
current fit
1 2041.1644597220063 49.997569735984172
possibilities:
current fit
0 2041.1644597220063 49.997569735984172
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 -7.343489 0.128991 1001.253080 9.009576 2698.977290 -0.00000001 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.60194695e-09 Both original halves agree 11100 RESOLVED
1500/1 -7.254758 0.195531 1517.752705 9.208650 2338.251337 -0.00000135 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1750/1 -7.123005 0.227971 1769.556420 10.055885 -17786.568015 -0.00000266 down 4.96942289e-07 P1 (1) solid solid solid 2.44853527e-09 9.91436042e-07 Both original halves agree 11100 RESOLVED
1875/1 -7.113050 0.241858 1877.350140 9.976593 -30581.144850 -0.00000480 down 8.77670179e-07 P1 (1) solid solid solid 2.10060565e-07 1.54527979e-06 Both original halves agree 11100 RESOLVED
1875/2 -7.117176 0.239906 1862.203745 9.893240 -3535.804072 -0.00000411 down 4.88788952e-07 P1 (1) solid solid solid 5.73347206e-08 8.95248091e-07 Both original halves agree 11200 RESOLVED
1875/3 -7.088279 0.242913 1885.541995 10.409165 -1637.359075 -0.00000033 down 1.28880871e-06 P1 (1) solid solid solid 7.99842993e-07 1.77777442e-06 Both original halves agree 11300 RESOLVED
1875/4 -7.096030 0.244739 1899.714915 10.284673 -7280.419065 -0.00000398 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
2000/1 -7.054349 0.257005 1994.925895 10.694753 2988.259260 0.00000226 up 1.33289100e-06 P1 (1) solid solid solid 7.83898429e-07 1.88188358e-06 Both original halves agree 11100 RESOLVED
2000/2 -7.013168 0.256751 1992.957070 12.718936 -3963.382812 0.00000007 up 4.76026520e-06 P1 (1) unresolved unresolved unresolved 3.33523513e-06 6.18529527e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
2000/3 -7.066891 0.260350 2020.892290 10.422817 -6983.587435 -0.00000021 down 6.76530494e-07 P1 (1) solid solid solid 0.00000000e+00 1.46030574e-06 Both original halves agree 11300 RESOLVED
2000/4 -7.007980 0.255046 1979.717790 12.794796 -763.316801 0.00000038 up 4.35631454e-06 P1 (1) unresolved unresolved unresolved 4.77875617e-06 3.93387292e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000
2200/1 -6.977848 0.285135 2213.276560 12.867653 -8321.819155 0.00000112 up 1.44296650e-05 P1 (1) liquid liquid liquid 1.24244353e-05 1.42491254e-05 Both original halves agree 31100 RESOLVED
2200/2 -6.983694 0.284291 2206.727735 11.747713 15114.450960 0.00000357 up 1.25826337e-05 P1 (1) liquid liquid liquid 1.05383770e-05 1.39786452e-05 Both original halves agree 11200 RESOLVED
2200/3 -6.956880 0.284574 2208.922445 12.731708 7672.504432 0.00000187 up 1.32639778e-05 P1 (1) liquid liquid liquid 1.34042392e-05 1.31237163e-05 Both original halves agree 31300 RESOLVED
2200/4 -6.965232 0.287725 2233.382965 12.995282 -2167.496887 0.00000083 up 1.33936746e-05 P1 (1) liquid liquid liquid 1.49911691e-05 1.17342063e-05 Both original halves agree 31400 RESOLVED
2400/1 -6.928887 0.309654 2403.597340 12.130194 13071.672970 0.00000310 up 1.80565992e-05 P1 (1) liquid liquid liquid 1.77860331e-05 1.72250724e-05 Both original halves agree 11100 RESOLVED
2800/1 -6.848185 0.362801 2816.136075 12.452725 22024.781210 -0.00000154 down 3.10270201e-05 P1 (1) liquid liquid liquid 2.32833915e-05 2.52406644e-05 Both original halves agree 11100 RESOLVED
500/1 -7.412247 0.064064 497.274837 8.878636 -991.515483 0.00000016 up 3.36569352e-09 P-1 (2) solid solid solid 0.00000000e+00 6.33266599e-09 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/b2fe850c-da6f-4401-9f8c-f72615eaba9e/Al4O6/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 76
Total wall time = 9:38:31
Total seconds = 34711
Total GPU hours = 9.64
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 2041.1644597220063
STD_LMP = 49.99756973598417
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.08659650
PBE_energy_eV_per_atom = -7.10124813
N_solid_PBE = 6
SEM_lammps_solid_PBE = 1.16437758e-02 eV/atom
SEM_PBE_solid = 1.17995797e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.98622794
PBE_energy_eV_per_atom = -7.00072542
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 8.92830531e-03 eV/atom
SEM_PBE_liquid = 8.73621830e-03 eV/atom
DH_LMP_raw_PBE = 0.10036856 eV/atom
DH_LMP_PBE = 0.10036856 eV/atom
DH_PBE = 0.10052272 eV/atom
STD_DH_LMP_PBE = 1.46728371e-02 eV/atom
STD_DH_PBE = 1.46816754e-02 eV/atom
COV_DH_PBE_LMP = 2.15328217e-04 (eV/atom)^2
Cp_solid_PBE = 3.60252000e-04 eV/atom/K
Cp_liquid_PBE = 1.87879167e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 216.67 K
DH_raw_PBE = 0.10052272 eV/atom
MT_PBE = 2044.29960798 K
STD_PBE = 50.84361274 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2041.1644597220063
STD_LMP = 49.99756973598417
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.08659650
R2SCAN_energy_eV_per_atom = -9.18626127
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 1.16437758e-02 eV/atom
SEM_R2SCAN_solid = 1.36055250e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.98622794
R2SCAN_energy_eV_per_atom = -9.05321902
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 8.92830531e-03 eV/atom
SEM_R2SCAN_liquid = 9.37308801e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.10036856 eV/atom
DH_LMP_R2SCAN = 0.10036856 eV/atom
DH_R2SCAN = 0.13304225 eV/atom
STD_DH_LMP_R2SCAN = 1.46728371e-02 eV/atom
STD_DH_R2SCAN = 1.65216552e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.40434366e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.60252000e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.87879167e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 216.67 K
DH_raw_R2SCAN = 0.13304225 eV/atom
MT_R2SCAN = 2705.63926136 K
STD_R2SCAN = 100.56783834 K
=== DFT corrections end ===
Al4 O6 1.0 4.2567729999999999 0.0003410000000000 2.9480670000000000 1.5445100000000000 3.9666869999999999 2.9480659999999999 0.0004970000000000 0.0003390000000000 5.1779560000000000 Al O 4 6 direct 0.6479040000000000 0.6479030000000000 0.6479030000000000 Al 0.8520970000000000 0.8520970000000000 0.8520970000000000 Al 0.1479040000000000 0.1479030000000000 0.1479030000000000 Al 0.3520970000000000 0.3520960000000000 0.3520960000000000 Al 0.4438550000000000 0.0561450000000000 0.7500010000000000 O 0.9438550000000000 0.2500010000000000 0.5561450000000000 O 0.0561440000000000 0.7500000000000000 0.4438550000000000 O 0.7500010000000000 0.4438560000000000 0.0561440000000000 O 0.2500000000000000 0.5561440000000000 0.9438550000000000 O 0.5561440000000000 0.9438560000000000 0.2499990000000000 O
No output files have been received yet.