Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.224931 ± 0.0277 eV/atom
21.7026 ± 2.67 kJ/mol of atoms
|
9.73446e-05 ± 1.25e-05
eV/(atom K)
9.39233 ± 1.21 J/(mol of atoms K)
|
| PBE |
0.226214 ± 0.028 eV/atom
21.8264 ± 2.7 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
9.39233 ± 1.21 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.224931 ± 0.0277 eV/atom
21.7026 ± 2.67 kJ/mol of atoms
|
9.73446e-05 ± 1.25e-05
eV/(atom K)
9.39233 ± 1.21 J/(mol of atoms K)
|
| R2SCAN |
0.281416 ± 0.0317 eV/atom
27.1526 ± 3.06 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
9.39233 ± 1.21 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) |
28.3514 J/(mol of atoms K)
0.000293842 eV/(atom K)
|
25.8926 J/(mol of atoms K)
0.000268358 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
28.3514 J/(mol of atoms K)
0.000293842 eV/(atom K)
|
25.8926 J/(mol of atoms K)
0.000268358 eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 12.844 ± 0.0929 | 15.3039 ± 0.27 | 2.45989 ± 0.284 |
=======================================================================================================
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 -10.797829260000000
-6.2341274700000007 8.8163902800000002 0.0000000000000000
8.3121739800000007 5.8775935200000005 -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.798 10.798 10.180 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-1.5152625779434516E-008 -5.3469106537282464E-002 8.0203659805923699E-002
-1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002
-9.2611206930678952E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/3404d511-3f34-4c4e-a032-3e3b77cb8b2a/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 35124.3268
Pressure trial 2: scale=1.01
Pressure = -8595.621263
Pressure trial 3: scale=1.0050000000000001
Pressure = 11369.34776
Pressure trial 4: scale=1.0075
Pressure = -511.96763
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=1.0075
Pressure = 39540.229
Pressure trial 2: scale=1.0175
Pressure = -7405.248668
Pressure trial 3: scale=1.0125000000000002
Pressure = 13512.02227
Pressure trial 4: scale=1.0150000000000001
Pressure = 118.064507
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=1.0150000000000001
Pressure = 36181.8615
Pressure trial 2: scale=1.0250000000000001
Pressure = -7283.07347
Pressure trial 3: scale=1.0200000000000002
Pressure = 12924.69431
Pressure trial 4: scale=1.0225000000000002
Pressure = 3031.175872
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=1.0225000000000002
Pressure = 31672.65494
Pressure trial 2: scale=1.0325000000000002
Pressure = 11180.99419
Pressure trial 3: scale=1.0425000000000002
Pressure = -496.97779
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 6642.2502876920853
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=1.0425000000000002
Pressure = 42344.3179
Pressure trial 2: scale=1.0525000000000002
Pressure = 27636.5799
Pressure trial 3: scale=1.0625000000000002
Pressure = 12909.6204
Pressure trial 4: scale=1.0725000000000002
Pressure = -9839.28364
Pressure trial 5: scale=1.0675000000000003
Pressure = -756.892815
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 10821.733452704269
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=1.0425000000000002
Pressure = 32549.4172
Pressure trial 2: scale=1.0525000000000002
Pressure = 10485.31069
Pressure trial 3: scale=1.0625000000000002
Pressure = -22712.034642
Pressure trial 4: scale=1.0575000000000003
Pressure = -25455.681906
Pressure trial 5: scale=1.0525000000000004
Pressure = 18005.7949
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 10402.123136057700
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=1.0525000000000004
Pressure = -17069.14345
Pressure trial 2: scale=1.0475000000000005
Pressure = 10170.17645
Pressure trial 3: scale=1.0500000000000005
Pressure = 13769.6523
Pressure trial 4: scale=1.0525000000000004
Pressure = 1582.25672
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=1.0525000000000004
Pressure = 15125.86307
Pressure trial 2: scale=1.0625000000000004
Pressure = -27708.242238
Pressure trial 3: scale=1.0575000000000006
Pressure = -22201.59088
Pressure trial 4: scale=1.0525000000000007
Pressure = 14385.87581
Pressure trial 5: scale=1.0550000000000006
Pressure = -7280.36621
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0550000000000006
Pressure = -19065.28031
Pressure trial 2: scale=1.0500000000000007
Pressure = 17180.6134
Pressure trial 3: scale=1.0525000000000007
Pressure = 16875.11921
Pressure trial 4: scale=1.0550000000000006
Pressure = 7779.846
Pressure trial 5: scale=1.0575000000000006
Pressure = -2919.731781
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=1.0675000000000003
Pressure = 2402.79554
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=1.0675000000000003
Pressure = -3711.66351
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=1.0675000000000003
Pressure = 5706.83793
Pressure trial 2: scale=1.0775000000000003
Pressure = -10283.203279
Pressure trial 3: scale=1.0725000000000005
Pressure = -10843.07566
Pressure trial 4: scale=1.0675000000000006
Pressure = 5177.51262
Pressure trial 5: scale=1.0700000000000005
Pressure = 3774.30344
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': 6, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9541.5238304974573
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 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=1.0425000000000002
Pressure = -29069.61625
Pressure trial 2: scale=1.0375000000000003
Pressure = 3711.24126
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=1.0375000000000003
Pressure = -7814.725692
Pressure trial 2: scale=1.0325000000000004
Pressure = -2252.55721
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=1.0325000000000004
Pressure = 4019.23928
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': 9, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2411.2992966407173 152.39487361685553
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2411.2992966407173 152.39487361685553
possibilities:
current fit
0 2411.2992966407173 152.39487361685553
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=1.0575000000000006
Pressure = 13894.41839
Pressure trial 2: scale=1.0675000000000006
Pressure = -12578.799798
Pressure trial 3: scale=1.0625000000000007
Pressure = 11451.87137
Pressure trial 4: scale=1.0650000000000006
Pressure = -17980.74762
Pressure trial 5: scale=1.0637500000000006
Pressure = -21807.494198
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/2, step_param=1100
Pressure trial 1: scale=1.0637500000000006
Pressure = -513.72237
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/3, step_param=1200
Pressure trial 1: scale=1.0637500000000006
Pressure = -14228.772472
Pressure trial 2: scale=1.0587500000000007
Pressure = -6499.04905
Pressure trial 3: scale=1.0537500000000009
Pressure = 15831.7163
Pressure trial 4: scale=1.0562500000000008
Pressure = 2397.59653
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/4, step_param=1300
Pressure trial 1: scale=1.0562500000000008
Pressure = 22990.1876
Pressure trial 2: scale=1.0662500000000008
Pressure = -1274.73881
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 8
Adaptive temp step = 100
2400 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/5, step_param=1400
Pressure trial 1: scale=1.0575000000000006
Pressure = 6513.86751
Pressure trial 2: scale=1.0675000000000006
Pressure = 322.61876
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/6, step_param=1500
Pressure trial 1: scale=1.0675000000000006
Pressure = -13839.57133
Pressure trial 2: scale=1.0625000000000007
Pressure = -7105.384284
Pressure trial 3: scale=1.0575000000000008
Pressure = -872.40481
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=1.0575000000000008
Pressure = 2726.69202
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/8, step_param=1700
Pressure trial 1: scale=1.0575000000000008
Pressure = -224.30931
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': 9, 'liquid': 14}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2310.6687696828776 86.749079070654375
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 6 8
2600 0 4 4
2800 0 4 4
current fit
1 2310.6687696828776 86.749079070654375
possibilities:
current fit
0 2310.6687696828776 86.749079070654375
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 -9.320379 0.130106 1011.224626 12.160841 3440.869997 -0.00000081 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.246833 0.196736 1529.091575 12.406813 -214.932783 -0.00000587 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -9.161764 0.257317 1999.947580 12.484303 17039.574280 -0.00000321 down 0.00000000e+00 solid solid solid 2.94810074e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/2 -9.160963 0.255586 1986.496115 12.560155 13812.125280 -0.00000404 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2000/3 -9.154292 0.255216 1983.622025 12.602707 10714.151580 0.00000045 up 0.00000000e+00 solid solid solid 0.00000000e+00 4.00702637e-08 Both original halves agree 11300 RESOLVED
2000/4 -9.157233 0.259400 2016.138915 12.630239 3934.305903 -0.00000336 down 0.00000000e+00 solid solid solid 1.45174596e-08 0.00000000e+00 Both original halves agree 11400 RESOLVED
2400/1 -9.037898 0.309654 2406.733460 13.282296 -20415.703160 -0.00000960 down 1.72227855e-07 solid solid solid 1.89160840e-07 1.55294869e-07 Both original halves agree 11100 RESOLVED
2400/2 -8.942706 0.309795 2407.827320 14.558837 22084.193253 0.00000659 up 3.44615283e-05 liquid liquid liquid 3.47884152e-05 3.41346415e-05 Both original halves agree 11200 RESOLVED
2400/3 -8.918233 0.306079 2378.942135 15.139654 12478.498384 0.00000420 up 2.57849598e-05 liquid liquid liquid 2.74018587e-05 2.41680610e-05 Both original halves agree 21300 RESOLVED
2400/4 -9.067406 0.308914 2400.974465 12.838824 14785.331865 -0.00001120 down 0.00000000e+00 solid solid solid 1.12369393e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED
2400/5 -8.928558 0.307363 2388.925850 14.797643 13915.049848 0.00000551 up 2.81852827e-05 liquid liquid liquid 2.19131849e-05 3.44573805e-05 Both original halves agree 11500 RESOLVED
2400/6 -8.901732 0.307459 2389.667640 16.274909 -4780.240055 0.00000354 up 3.22913856e-05 liquid liquid liquid 3.61819061e-05 2.84008652e-05 Both original halves agree 31600 RESOLVED
2400/7 -8.905230 0.312415 2428.189760 15.801431 2123.100381 0.00000276 up 2.57649748e-05 liquid liquid liquid 2.32047235e-05 2.83252261e-05 Both original halves agree 31700 RESOLVED
2400/8 -8.936245 0.313754 2438.595105 15.031266 12854.052860 0.00000295 up 1.87886021e-05 liquid liquid liquid 2.06414570e-05 1.69357472e-05 Both original halves agree 11800 RESOLVED
2600/1 -8.858700 0.333065 2588.686160 15.883917 1185.759825 0.00000478 up 3.26686013e-05 liquid liquid liquid 3.71349076e-05 2.82022949e-05 Both original halves agree 21100 RESOLVED
2600/2 -8.871062 0.334913 2603.053640 16.130434 1133.581273 0.00000484 up 3.41084201e-05 liquid liquid liquid 3.30555216e-05 3.51613185e-05 Both original halves agree 21200 RESOLVED
2600/3 -8.894012 0.330599 2569.524235 14.681083 16227.559117 0.00000808 up 2.51517297e-05 liquid liquid liquid 1.97765611e-05 3.05268982e-05 Both original halves agree 11300 RESOLVED
2600/4 -8.885598 0.335298 2606.046565 15.124658 14594.047235 0.00000464 up 5.72395674e-05 liquid liquid liquid 6.19623538e-05 5.25167810e-05 Both original halves agree 11400 RESOLVED
2800/1 -8.841076 0.355999 2766.940595 15.337142 11267.505458 0.00000779 up 3.62180436e-05 liquid liquid liquid 2.96764400e-05 4.27596471e-05 Both original halves agree 11100 RESOLVED
2800/2 -8.838285 0.352841 2742.394600 15.293998 12417.388622 0.00000326 up 4.64682699e-05 liquid liquid liquid 4.29255291e-05 5.00110107e-05 Both original halves agree 11200 RESOLVED
2800/3 -8.843326 0.360032 2798.283940 15.273974 9686.427895 0.00000632 up 3.16720590e-05 liquid liquid liquid 3.18017435e-05 3.01668670e-05 Both original halves agree 11300 RESOLVED
2800/4 -8.851877 0.360158 2799.262955 15.196650 28043.308500 0.00000286 up 4.78701476e-05 liquid liquid liquid 6.49744474e-05 2.91848381e-05 Both original halves agree 11400 RESOLVED
500/1 -9.386623 0.063969 497.185466 11.950928 216.735021 -0.00000008 down 6.94524937e-09 solid solid solid 1.51544635e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 23 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 14}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/3404d511-3f34-4c4e-a032-3e3b77cb8b2a/ZrO2/Dir_lammps/cost_table.out
Collected 93 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 93
Total wall time = 25:49:06
Total seconds = 92946
Total GPU hours = 25.82
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 16
MT_LMP = 2310.6687696828776
STD_LMP = 86.74907907065437
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.12611597
PBE_energy_eV_per_atom = -9.22292318
N_solid_PBE = 6
SEM_lammps_solid_PBE = 2.53434934e-02 eV/atom
SEM_PBE_solid = 2.56695891e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.90118477
PBE_energy_eV_per_atom = -8.99670873
N_liquid_PBE = 10
SEM_lammps_liquid_PBE = 1.12139819e-02 eV/atom
SEM_PBE_liquid = 1.12255871e-02 eV/atom
DH_LMP_raw_PBE = 0.22493120 eV/atom
DH_LMP_PBE = 0.22493120 eV/atom
DH_PBE = 0.22621445 eV/atom
STD_DH_LMP_PBE = 2.77136437e-02 eV/atom
STD_DH_PBE = 2.80168094e-02 eV/atom
COV_DH_PBE_LMP = 7.76083137e-04 (eV/atom)^2
Cp_solid_PBE = 2.93842014e-04 eV/atom/K
Cp_liquid_PBE = 2.68357832e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 346.67 K
DH_raw_PBE = 0.22621445 eV/atom
MT_PBE = 2323.85126395 K
STD_PBE = 87.69922831 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 2310.6687696828776
STD_LMP = 86.74907907065437
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.12611597
R2SCAN_energy_eV_per_atom = -14.93843426
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 2.53434934e-02 eV/atom
SEM_R2SCAN_solid = 2.89219127e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.90118477
R2SCAN_energy_eV_per_atom = -14.65701788
N_liquid_R2SCAN = 10
SEM_lammps_liquid_R2SCAN = 1.12139819e-02 eV/atom
SEM_R2SCAN_liquid = 1.29715174e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.22493120 eV/atom
DH_LMP_R2SCAN = 0.22493120 eV/atom
DH_R2SCAN = 0.28141638 eV/atom
STD_DH_LMP_R2SCAN = 2.77136437e-02 eV/atom
STD_DH_R2SCAN = 3.16975914e-02 eV/atom
COV_DH_R2SCAN_LMP = 8.76999059e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.93842014e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.68357832e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 346.67 K
DH_raw_R2SCAN = 0.28141638 eV/atom
MT_R2SCAN = 2890.92859803 K
STD_R2SCAN = 114.44900868 K
=== DFT corrections end ===
Zr1 O2 1.0 3.1170647400000000 0.0000000000000000 1.7996376999999999 1.0390222499999999 2.9387967600000002 1.7996376999999999 -0.0000000000000000 -0.0000000000000000 3.5992764199999998 Zr O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.