Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.147236 ± 0.0335 eV/atom
14.2061 ± 3.23 kJ/mol of atoms
|
6.18091e-05 ± 1.42e-05
eV/(atom K)
5.96367 ± 1.37 J/(mol of atoms K)
|
| PBE |
0.140738 ± 0.031 eV/atom
13.5792 ± 2.99 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
5.96367 ± 1.37 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.147236 ± 0.0335 eV/atom
14.2061 ± 3.23 kJ/mol of atoms
|
6.18091e-05 ± 1.42e-05
eV/(atom K)
5.96367 ± 1.37 J/(mol of atoms K)
|
| R2SCAN |
0.144092 ± 0.0312 eV/atom
13.9028 ± 3.01 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
5.96367 ± 1.37 J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 16.1296 ± 0.0797 | 16.7659 ± 0.0726 | 0.636246 ± 0.086 |
=======================================================================================================
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:
5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999
5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002
-11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
18.276 19.692 11.371 90.339 90.032 90.075
In UNIT-cell, number of atoms: 76 140 8 32 total: 256
Inverse Matrix is:
-1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002
3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004
5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005
In SUPER-cell, number of atoms: 76 140 8 32 total: 256
POSCAR_STRCT atoms = 256
Accepted radius = 11 with 256 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/0e3e53d1-3ade-4b85-86ea-ec3fe28fa841/Mo76Ru140Ta8W32/Dir_lammps
['Mo', 'Ru', 'Ta', 'W']
elements: ['Mo', 'Ru', 'Ta', 'W']
counts: [76, 140, 8, 32]
solid atom IDs: 1:256
liquid atom IDs: 257:512
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 = -61140.0165
Pressure trial 2: scale=0.995
Pressure = -33636.6848
Pressure trial 3: scale=0.99
Pressure = -4690.34321
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=0.99
Pressure = 32985.0387
Pressure trial 2: scale=1.0
Pressure = -31484.466
Pressure trial 3: scale=0.995
Pressure = 45.78189
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=0.995
Pressure = 48094.6498
Pressure trial 2: scale=1.005
Pressure = -11965.332082
Pressure trial 3: scale=0.9999999999999999
Pressure = 16060.18947
Pressure trial 4: scale=1.0025
Pressure = 2609.54874
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=1.0025
Pressure = 41594.6176
Pressure trial 2: scale=1.0125
Pressure = -11222.15929
Pressure trial 3: scale=1.0075
Pressure = 13152.783318
Pressure trial 4: scale=1.01
Pressure = 214.60592
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 6617.3012648012800
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=1.01
Pressure = 45793.5622
Pressure trial 2: scale=1.02
Pressure = -1240.13592
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 10806.299029504955
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=1.01
Pressure = 20503.4633
Pressure trial 2: scale=1.02
Pressure = -25500.32685
Pressure trial 3: scale=1.0150000000000001
Pressure = -2276.75902
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 10867.292105561964
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=1.01
Pressure = 1314.87648
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=1.01
Pressure = -534.903
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=1.01
Pressure = -7039.406729
Pressure trial 2: scale=1.0050000000000001
Pressure = 22506.36485
Pressure trial 3: scale=1.0075
Pressure = 7883.00422
Pressure trial 4: scale=1.01
Pressure = -625.720601
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
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=1.0150000000000001
Pressure = -3144.216027
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0150000000000001
Pressure = 1095.705499
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=1.0150000000000001
Pressure = -1744.156548
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
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9190.4352639999670
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.02
Pressure = -3649.54418
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=1.02
Pressure = -677.696941
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=1.02
Pressure = -3596.43379
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
2800, 2800, 4
Adaptive temp step = 100
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2501.9411226619263 178.16989920096646
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 2501.9411226619263 178.16989920096646
possibilities:
current fit
0 2501.9411226619263 178.16989920096646
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=1.0150000000000001
Pressure = 7746.632479
Pressure trial 2: scale=1.0250000000000001
Pressure = -34405.46238
Pressure trial 3: scale=1.0200000000000002
Pressure = -14640.84496
Pressure trial 4: scale=1.0150000000000003
Pressure = 6944.506485
Pressure trial 5: scale=1.0175000000000003
Pressure = -3691.044283
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=1.0175000000000003
Pressure = 2603.004057
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=1.0175000000000003
Pressure = 3455.740165
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=1.0175000000000003
Pressure = -732.30935
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=1.0150000000000001
Pressure = -6668.5383
Pressure trial 2: scale=1.0100000000000002
Pressure = 21820.51526
Pressure trial 3: scale=1.0125000000000002
Pressure = 7885.46679
Pressure trial 4: scale=1.0150000000000001
Pressure = -3332.16618
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=1.0150000000000001
Pressure = 2529.331046
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=1.0150000000000001
Pressure = -2313.1927
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=1.0150000000000001
Pressure = 1914.937364
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 11, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2382.1154645192091 62.311939194778333
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 0 4 4
2800 0 4 4
current fit
1 2382.1154645192091 62.311939194778333
possibilities:
current fit
0 2382.1154645192091 62.311939194778333
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 -10.133481 0.130112 1008.558313 15.377727 -5294.327295 -0.00000011 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.072118 0.194822 1510.154385 15.498198 5258.629324 -0.00000781 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.58658110e-08 Both original halves agree 11100 RESOLVED
2000/1 -9.948067 0.261370 2026.001175 15.912346 -3858.702573 -0.00001565 down 0.00000000e+00 P1 (1) solid solid solid 2.29345615e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/2 -9.970666 0.257549 1996.388315 15.727056 15293.717350 -0.00001548 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2000/3 -9.983377 0.257881 1998.959740 15.779922 -112.813441 -0.00002017 down 2.90574893e-07 P1 (1) solid solid solid 2.01078181e-07 3.80071604e-07 Both original halves agree 11300 RESOLVED
2000/4 -9.989221 0.259005 2007.671230 15.695157 12463.302900 -0.00001616 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.02320686e-08 Both original halves agree 11400 RESOLVED
2400/1 -9.672021 0.308046 2387.808955 16.824576 -4255.048789 0.00000304 up 1.80822446e-05 P1 (1) liquid liquid liquid 2.02590738e-05 1.59054155e-05 Both original halves agree 41100 RESOLVED
2400/2 -9.784761 0.308482 2391.188495 16.393674 1870.184890 -0.00000099 down 2.73297035e-06 P1 (1) solid solid solid 7.43669208e-07 2.43263876e-06 Both original halves agree 11200 RESOLVED
2400/3 -9.821427 0.309373 2398.098635 16.266626 -402.057394 -0.00000156 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED
2400/4 -9.790076 0.310200 2404.509615 16.376989 607.426273 -0.00000231 down 5.15332368e-07 P1 (1) solid solid solid 2.11444204e-07 8.19220531e-07 Both original halves agree 21400 RESOLVED
2400/5 -9.673406 0.309161 2396.457150 16.755016 2710.940099 0.00000483 up 2.36056257e-05 P1 (1) liquid liquid liquid 2.73858262e-05 1.48713542e-05 Both original halves agree 31500 RESOLVED
2400/6 -9.669471 0.307449 2383.182010 16.844566 -7766.940970 0.00000661 up 2.12696133e-05 P1 (1) liquid liquid liquid 2.70224882e-05 1.55167385e-05 Both original halves agree 21600 RESOLVED
2400/7 -9.669214 0.309971 2402.735750 16.884546 -11750.228960 0.00000609 up 2.25862656e-05 P1 (1) liquid liquid liquid 2.39293063e-05 1.93843174e-05 Both original halves agree 21700 RESOLVED
2400/8 -9.914362 0.308829 2393.883645 15.993780 -238.636314 -0.00000225 down 8.53820797e-07 P1 (1) solid solid solid 0.00000000e+00 9.65758148e-07 Both original halves agree 61800 RESOLVED
2600/1 -9.656263 0.330371 2560.860885 16.813428 4131.971509 0.00000959 up 2.24982817e-05 P1 (1) liquid liquid liquid 1.79629921e-05 1.75186219e-05 Both original halves agree 11100 RESOLVED
2600/2 -9.631667 0.332006 2573.533455 16.899203 4853.361074 0.00000282 up 3.40900513e-05 P1 (1) liquid liquid liquid 3.00256547e-05 2.76038175e-05 Both original halves agree 21200 RESOLVED
2600/3 -9.632566 0.331208 2567.349885 16.904962 3060.475866 0.00001311 up 2.78535897e-05 P1 (1) liquid liquid liquid 2.43498275e-05 3.13573518e-05 Both original halves agree 11300 RESOLVED
2600/4 -9.629674 0.334769 2594.950650 16.921302 4257.216376 0.00000269 up 4.71172263e-05 P1 (1) liquid liquid liquid 4.32214367e-05 5.10130159e-05 Both original halves agree 21400 RESOLVED
2800/1 -9.583229 0.361805 2804.519100 17.171684 -7596.678066 0.00001351 up 1.41097565e-05 P1 (1) liquid liquid liquid 1.13162337e-05 1.69032792e-05 Both original halves agree 11100 RESOLVED
2800/2 -9.579881 0.358752 2780.855155 17.134066 -1794.273263 0.00001515 up 3.70857687e-05 P1 (1) liquid liquid liquid 3.72950640e-05 2.68492859e-05 Both original halves agree 11200 RESOLVED
2800/3 -9.571782 0.361781 2804.336725 17.250256 -11365.551265 0.00001050 up 3.71388329e-05 P1 (1) liquid liquid liquid 2.68152428e-05 4.62339004e-05 Both original halves agree 11300 RESOLVED
2800/4 -9.568692 0.360194 2792.035220 17.275360 -10684.813170 0.00000953 up 4.23306706e-05 P1 (1) liquid liquid liquid 3.69567494e-05 4.77045917e-05 Both original halves agree 11400 RESOLVED
500/1 -10.188849 0.064138 497.160771 15.190045 -1826.751029 0.00000005 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 23 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/0e3e53d1-3ade-4b85-86ea-ec3fe28fa841/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 69
Total wall time = 4:57:58
Total seconds = 17878
Total GPU hours = 4.97
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2382.115464519209
STD_LMP = 62.31193919477833
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.81585835
PBE_energy_eV_per_atom = -9.89096534
N_solid_PBE = 4
SEM_lammps_solid_PBE = 3.31485567e-02 eV/atom
SEM_PBE_solid = 3.05509245e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.66862202
PBE_energy_eV_per_atom = -9.75022689
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 4.78763397e-03 eV/atom
SEM_PBE_liquid = 5.22014097e-03 eV/atom
DH_LMP_raw_PBE = 0.14723633 eV/atom
DH_LMP_PBE = 0.14723633 eV/atom
DH_PBE = 0.14073844 eV/atom
STD_DH_LMP_PBE = 3.34925103e-02 eV/atom
STD_DH_PBE = 3.09936906e-02 eV/atom
COV_DH_PBE_LMP = 1.03712886e-03 (eV/atom)^2
DH_raw_PBE = 0.14073844 eV/atom
MT_PBE = 2276.98712413 K
STD_PBE = 65.45641904 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2382.115464519209
STD_LMP = 62.31193919477833
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.81585835
R2SCAN_energy_eV_per_atom = -29.15460229
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 3.31485567e-02 eV/atom
SEM_R2SCAN_solid = 3.06230113e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.66862202
R2SCAN_energy_eV_per_atom = -29.01051039
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 4.78763397e-03 eV/atom
SEM_R2SCAN_liquid = 5.74457057e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.14723633 eV/atom
DH_LMP_R2SCAN = 0.14723633 eV/atom
DH_R2SCAN = 0.14409189 eV/atom
STD_DH_LMP_R2SCAN = 3.34925103e-02 eV/atom
STD_DH_R2SCAN = 3.11571647e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.04071879e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.14409189 eV/atom
MT_R2SCAN = 2331.24210466 K
STD_R2SCAN = 76.46458052 K
=== DFT corrections end ===
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No output files have been received yet.