Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0837942 ± 0.0176 eV/atom
8.08491 ± 1.7 kJ/mol of atoms
|
4.01949e-05 ± 8.59e-06
eV/(atom K)
3.87822 ± 0.829 J/(mol of atoms K)
|
| PBE |
0.0864773 ± 0.0178 eV/atom
8.34379 ± 1.72 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
3.87822 ± 0.829 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.0837942 ± 0.0176 eV/atom
8.08491 ± 1.7 kJ/mol of atoms
|
4.01949e-05 ± 8.59e-06
eV/(atom K)
3.87822 ± 0.829 J/(mol of atoms K)
|
| R2SCAN |
0.127868 ± 0.0225 eV/atom
12.3374 ± 2.17 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
3.87822 ± 0.829 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) |
58.7558 J/(mol of atoms K)
0.000608961 eV/(atom K)
|
58.7558 J/(mol of atoms K)
0.000608961 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
58.7558 J/(mol of atoms K)
0.000608961 eV/(atom K)
|
58.7558 J/(mol of atoms K)
0.000608961 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] |
|---|---|---|
| 13.5463 ± 0.465 | 15.625 ± 0.9 | 2.07876 ± 1.05 |
=======================================================================================================
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:
10.663720000000000 0.53574800000000000 5.0035259999999999
-2.6659299999999999 20.477386999999997 -5.0035259999999999
-5.3318599999999998 1.0714960000000000 10.007052000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.791 21.248 11.389 93.296 92.652 99.765
In UNIT-cell, number of atoms: 12 4 34 total: 50
Inverse Matrix is:
7.5020724475136261E-002 0.0000000000000000 -3.7510362237568130E-002
1.9035712662579862E-002 4.7589281656449649E-002 1.4276784496934897E-002
3.7933580241703180E-002 -5.0955790914006625E-003 7.8414950029106700E-002
In SUPER-cell, number of atoms: 60 20 170 total: 250
POSCAR_STRCT atoms = 250
Accepted radius = 11 with 250 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/6cf53a45-f9a8-45f1-836c-c9c5707de7a5/Hf12Ta4O34/Dir_lammps
['Hf', 'Ta', 'O']
elements: ['Hf', 'Ta', 'O']
counts: [60, 20, 170]
solid atom IDs: 1:250
liquid atom IDs: 251:500
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 = -9796.35985
Pressure trial 2: scale=0.995
Pressure = 16629.17121
Pressure trial 3: scale=0.9974999999999999
Pressure = 3055.30403
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=0.9974999999999999
Pressure = 29728.3376
Pressure trial 2: scale=1.0074999999999998
Pressure = -14590.34819
Pressure trial 3: scale=1.0025
Pressure = 7432.237578
Pressure trial 4: scale=1.005
Pressure = -4287.17416
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=1.005
Pressure = 38867.9406
Pressure trial 2: scale=1.015
Pressure = 1676.090525
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=1.015
Pressure = 65056.3351
Pressure trial 2: scale=1.025
Pressure = 38685.2303
Pressure trial 3: scale=1.035
Pressure = 20823.6488
Pressure trial 4: scale=1.045
Pressure = -2150.87097
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: 2000/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, 'unresolved': 1}
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: 2009.6456680000001 7060.7140799239551
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 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=1.045
Pressure = -23071.050845
Pressure trial 2: scale=1.04
Pressure = -6904.85657
Pressure trial 3: scale=1.0350000000000001
Pressure = -17434.754283
Pressure trial 4: scale=1.0300000000000002
Pressure = 325.38522
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
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1994.1655440000000 6805.7694252215751
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 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=1.045
Pressure = -26557.236768
Pressure trial 2: scale=1.04
Pressure = -9272.84623
Pressure trial 3: scale=1.0350000000000001
Pressure = -3937.610524
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
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2004.8488800000002 6560.0444695472506
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0.5 0.5 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
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=1.0350000000000001
Pressure = -8715.205595
Pressure trial 2: scale=1.0300000000000002
Pressure = -3852.43389
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=1.0300000000000002
Pressure = 10474.21225
Pressure trial 2: scale=1.0400000000000003
Pressure = -15291.770927
Pressure trial 3: scale=1.0350000000000004
Pressure = -8915.40315
Pressure trial 4: scale=1.0300000000000005
Pressure = 12831.0228
Pressure trial 5: scale=1.0325000000000004
Pressure = 16311.5898
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=1.0325000000000004
Pressure = -7923.869941
Pressure trial 2: scale=1.0275000000000005
Pressure = 20050.67202
Pressure trial 3: scale=1.0300000000000005
Pressure = -9650.142386
Pressure trial 4: scale=1.0287500000000005
Pressure = 32024.1262
Pressure trial 5: scale=1.0293750000000006
Pressure = 18695.8295
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: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.045
Pressure = 3580.8282
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.045
Pressure = -8811.45678
Pressure trial 2: scale=1.04
Pressure = 3192.31659
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: 2000/3 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 9, 'unresolved': 2}
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: 2009.3429444575002 5275.0085417794216
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 1 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.04
Pressure = 3907.6464
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 12 trajectories
Wrote phase_pred.csv: {'solid': 9, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2015.3135874000002 5326.7158394140606
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2.5 1.5 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2200.0000000000000 K
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=1.04
Pressure = 6757.7933
Pressure trial 2: scale=1.0575
Pressure = -15369.215362
Pressure trial 3: scale=1.0525000000000002
Pressure = 4450.0234
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/3, step_param=1200
Pressure trial 1: scale=1.0525000000000002
Pressure = -8703.75418
Pressure trial 2: scale=1.0475000000000003
Pressure = 10409.79424
Pressure trial 3: scale=1.0500000000000003
Pressure = 2490.70212
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=1.0500000000000003
Pressure = 9795.2947
Pressure trial 2: scale=1.0600000000000003
Pressure = -6135.7347
Pressure trial 3: scale=1.0550000000000004
Pressure = -373.84213
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
2200, 2200, 4
Adaptive temp step = 100
2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2081.8046674330003 6724.3632354443507
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2.5 1.5 4
2200 1 3 4
=== 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=1.0550000000000004
Pressure = -1379.6105
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 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2080.6448283572422 6349.8571256367268
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2.5 1.5 4
2200 1 3 4
2400 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 2400.0000000000000 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=1.0550000000000004
Pressure = 2566.9313
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=1.0550000000000004
Pressure = 10776.42921
Pressure trial 2: scale=1.0650000000000004
Pressure = -3105.2629
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0650000000000004
Pressure = 132.6156
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
2400, 2400, 4
Adaptive temp step = 100
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 20 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2084.6982110976569 82.819471226268774
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2.5 1.5 4
2200 1 3 4
2400 0 4 4
current fit
1 2084.6982110976569 82.819471226268774
possibilities:
current fit
1 2084.9345905577416 82.334372342269859
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 -9.878818 0.128358 995.011055 11.190887 -3732.838905 0.00000097 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.802236 0.193657 1501.200505 11.483237 -328.774170 -0.00000485 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1750/1 -9.709300 0.227162 1760.923515 12.072298 427.983419 -0.00000500 down 2.85073677e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1875/1 -9.684258 0.243004 1883.724710 12.539514 6403.301355 -0.00000218 down 0.00000000e+00 P1 (1) solid solid solid 1.34049874e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
1875/2 -9.692349 0.242886 1882.810835 12.313598 2021.994039 -0.00000388 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
1875/3 -9.654800 0.240622 1865.264795 12.881828 5546.540532 0.00000061 up 8.75692095e-07 P1 (1) solid solid solid 8.12107237e-07 9.39276952e-07 Both original halves agree 11300 RESOLVED
1875/4 -9.669145 0.242870 1882.690835 12.739358 -2026.802985 -0.00000039 down 6.54545997e-07 P1 (1) solid solid solid 7.81396499e-07 5.27695495e-07 Both original halves agree 11400 RESOLVED
2000/1 -9.582161 0.259135 2008.769900 15.833379 -3331.647581 0.00000036 up 7.25742255e-06 P1 (1) unresolved unresolved unresolved 3.90529183e-06 6.63070094e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000
2000/2 -9.602040 0.255008 1976.779700 13.739899 10153.362371 0.00000242 up 2.25387611e-06 P1 (1) solid solid solid 2.57295271e-06 1.93479950e-06 Both original halves agree 11200 RESOLVED
2000/3 -9.585267 0.261775 2029.235070 16.084242 -502.299392 0.00000066 up 3.97895443e-06 P1 (1) unresolved solid unresolved 2.66388141e-06 4.82888786e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000
2000/4 -9.574777 0.257548 1996.470330 15.917681 4626.826885 0.00000032 up 7.48670731e-06 P1 (1) unresolved unresolved unresolved 7.02667764e-06 7.94673697e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000
2200/1 -9.557535 0.285191 2210.758400 13.945085 20702.267615 0.00000049 up 1.43956401e-05 P1 (1) liquid liquid liquid 1.48150961e-05 1.30278670e-05 Both original halves agree 11100 RESOLVED
2200/2 -9.540505 0.283730 2199.426410 16.031914 -450.944226 0.00000070 up 4.57814089e-06 P1 (1) solid solid solid 2.07993263e-06 2.58289313e-06 Both original halves agree 41200 RESOLVED
2200/3 -9.531310 0.285300 2211.596405 15.864819 1320.209036 0.00000105 up 1.34146615e-05 P1 (1) liquid liquid liquid 1.23553084e-05 1.43904234e-05 Both original halves agree 31300 RESOLVED
2200/4 -9.541146 0.283973 2201.310515 16.150214 55.152122 0.00000096 up 1.55709815e-05 P1 (1) liquid liquid liquid 1.16215826e-05 1.34294448e-05 Both original halves agree 31400 RESOLVED
2400/1 -9.503478 0.304627 2361.417070 14.352146 19570.546350 0.00000415 up 1.42440064e-05 P1 (1) liquid liquid liquid 1.48427381e-05 1.19561143e-05 Both original halves agree 11100 RESOLVED
2400/2 -9.515891 0.311287 2413.043915 14.368642 12471.910201 0.00000095 up 1.04173966e-05 P1 (1) liquid liquid liquid 9.67348434e-06 1.11613089e-05 Both original halves agree 11200 RESOLVED
2400/3 -9.495519 0.309747 2401.112980 15.750439 3901.906563 0.00000179 up 1.02113277e-05 P1 (1) liquid liquid liquid 9.22669332e-06 1.07119633e-05 Both original halves agree 21300 RESOLVED
2400/4 -9.515968 0.309450 2398.808030 14.692715 16810.180950 0.00000101 up 1.23892549e-05 P1 (1) liquid liquid liquid 1.27205849e-05 9.95572571e-06 Both original halves agree 11400 RESOLVED
500/1 -9.951553 0.064598 500.754291 10.990765 -1910.136379 -0.00000011 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 20 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/6cf53a45-f9a8-45f1-836c-c9c5707de7a5/Hf12Ta4O34/Dir_lammps/cost_table.out
Collected 74 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 74
Total wall time = 11:45:16
Total seconds = 42316
Total GPU hours = 11.75
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2084.698211097657
STD_LMP = 82.81947122626877
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.65652008
PBE_energy_eV_per_atom = -10.32142562
N_solid_PBE = 5
SEM_lammps_solid_PBE = 1.67442127e-02 eV/atom
SEM_PBE_solid = 1.72021593e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.57272587
PBE_energy_eV_per_atom = -10.23494830
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 5.41434045e-03 eV/atom
SEM_PBE_liquid = 4.60598835e-03 eV/atom
DH_LMP_raw_PBE = 0.08379421 eV/atom
DH_LMP_PBE = 0.08379421 eV/atom
DH_PBE = 0.08647732 eV/atom
STD_DH_LMP_PBE = 1.75978334e-02 eV/atom
STD_DH_PBE = 1.78081277e-02 eV/atom
COV_DH_PBE_LMP = 3.12901016e-04 (eV/atom)^2
Cp_solid_PBE = 6.08960800e-04 eV/atom/K
Cp_liquid_PBE = 6.08960800e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.08647732 eV/atom
MT_PBE = 2151.45066339 K
STD_PBE = 89.44379641 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2084.698211097657
STD_LMP = 82.81947122626877
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.65652008
R2SCAN_energy_eV_per_atom = -22.67132469
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 1.67442127e-02 eV/atom
SEM_R2SCAN_solid = 2.19565705e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.57272587
R2SCAN_energy_eV_per_atom = -22.54345690
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 5.41434045e-03 eV/atom
SEM_R2SCAN_liquid = 4.93834321e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.08379421 eV/atom
DH_LMP_R2SCAN = 0.08379421 eV/atom
DH_R2SCAN = 0.12786779 eV/atom
STD_DH_LMP_R2SCAN = 1.75978334e-02 eV/atom
STD_DH_R2SCAN = 2.25050710e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.92510079e-04 (eV/atom)^2
Cp_solid_R2SCAN = 6.08960800e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.08960800e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.12786779 eV/atom
MT_R2SCAN = 3181.19535393 K
STD_R2SCAN = 185.32810539 K
=== DFT corrections end ===
HfTaO 1.0 2.6659299999999999 21.0131349999999983 0.0000000000000000 -2.6659299999999999 21.0131349999999983 0.0000000000000000 0.0000000000000000 0.5357480000000000 5.0035259999999999 Hf Ta O 12 4 34 direct 0.7378410000000000 0.2621590000000000 0.5000000000000000 Zr 0.2350200000000000 0.7649800000000000 0.0000000000000000 Zr 0.8127300000000000 0.0548640000000000 0.0425590000000000 Zr 0.3269370000000000 0.4149560000000000 0.1099890000000000 Zr 0.8314350000000000 0.9116490000000000 0.6379180000000000 Zr 0.1953010000000000 0.4219240000000000 0.6984030000000000 Zr 0.2188900000000000 0.2820060000000000 0.2391020000000000 Zr 0.7179940000000000 0.7811100000000000 0.7608980000000000 Zr 0.5780760000000000 0.8046990000000001 0.3015970000000000 Zr 0.0883510000000000 0.1685650000000000 0.3620820000000000 Zr 0.5850440000000000 0.6730630000000000 0.8900110000000000 Zr 0.9451360000000000 0.1872700000000000 0.9574410000000000 Zr 0.3132270000000000 0.5535570000000000 0.5825730000000000 Nb 0.7010030000000000 0.9206350000000000 0.1628880000000000 Nb 0.0793650000000000 0.2989970000000000 0.8371120000000000 Nb 0.4464430000000000 0.6867730000000000 0.4174270000000000 Nb 0.3808970000000000 0.5650100000000000 0.3322930000000000 O 0.8881440000000000 0.0634590000000000 0.2147380000000000 O 0.0570760000000000 0.8693590000000000 0.7596320000000000 O 0.5462830000000000 0.3800540000000000 0.8012280000000001 O 0.9838140000000000 0.8478430000000000 0.4048820000000000 O 0.4705920000000000 0.3582700000000000 0.2871790000000000 O 0.0893530000000000 0.7169860000000000 0.8909350000000000 O 0.5739400000000000 0.2322300000000000 0.7948640000000000 O 0.6679890000000001 0.0464740000000000 0.2908180000000000 O 0.1598080000000000 0.5519320000000000 0.4760560000000000 O 0.9982640000000000 0.6827250000000000 0.9520060000000000 O 0.5067370000000000 0.1735610000000000 0.8554030000000000 O 0.8258470000000000 0.7782640000000000 0.5156400000000000 O 0.3562970000000000 0.2472590000000000 0.3346720000000000 O 0.4722420000000000 0.0876040000000000 0.9218840000000000 O 0.9493340000000000 0.6130430000000000 0.0267660000000000 O 0.5741500000000000 0.9129140000000000 0.3909490000000000 O 0.0870860000000000 0.4258500000000000 0.6090510000000000 O 0.9123960000000000 0.5277579999999999 0.0781160000000000 O 0.3869570000000000 0.0506660000000000 0.9732340000000000 O 0.2217360000000000 0.1741530000000000 0.4843600000000000 O 0.7527410000000000 0.6437030000000000 0.6653280000000000 O 0.3172750000000000 0.0017360000000000 0.0479940000000000 O 0.8264390000000000 0.4932630000000000 0.1445970000000000 O 0.9535260000000000 0.3320110000000000 0.7091820000000000 O 0.4480680000000000 0.8401920000000000 0.5239440000000000 O 0.2830140000000000 0.9106470000000000 0.1090650000000000 O 0.7677700000000000 0.4260600000000000 0.2051360000000000 O 0.6417300000000000 0.5294080000000000 0.7128210000000000 O 0.1521570000000000 0.0161860000000000 0.5951180000000000 O 0.1306410000000000 0.9429240000000000 0.2403680000000000 O 0.6199460000000000 0.4537170000000000 0.1987720000000000 O 0.4349900000000000 0.6191030000000000 0.6677070000000001 O 0.9365410000000000 0.1118560000000000 0.7852620000000000 O
No output files have been received yet.