Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— 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] |
|---|---|---|
| 14.3119 ± 0.215 | 18.0907 ± 0.337 | 3.77873 ± 0.434 |
=======================================================================================================
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:
5.5057107200000006 5.5197254900000008 7.7859888100000001
11.011456600000001 -5.5197862100000004 0.0000000000000000
5.5057107200000006 5.5197254900000008 -7.7859888100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.018 12.317 11.018 77.161 89.925 77.161
In UNIT-cell, number of atoms: 4 4 12 total: 20
Inverse Matrix is:
3.0271756479335363E-002 6.0542846954233787E-002 3.0271756479335363E-002
6.0389319440321255E-002 -6.0389126614925966E-002 6.0389319440321255E-002
6.4217919162408862E-002 0.0000000000000000 -6.4217919162408862E-002
In SUPER-cell, number of atoms: 24 24 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/0d47a470-0de6-414a-adbb-bbcf5276156a/La4Cr4O12/Dir_lammps
['La', 'Cr', 'O']
elements: ['La', 'Cr', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 17301.5526
Pressure trial 2: scale=1.01
Pressure = -22826.3128
Pressure trial 3: scale=1.0050000000000001
Pressure = -2470.70723
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=1.0050000000000001
Pressure = 18604.3942
Pressure trial 2: scale=1.0150000000000001
Pressure = -20969.0787
Pressure trial 3: scale=1.0100000000000002
Pressure = -1410.87149
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=1.0100000000000002
Pressure = 29618.5626
Pressure trial 2: scale=1.0200000000000002
Pressure = -8477.08643
Pressure trial 3: scale=1.0150000000000003
Pressure = 9040.02345
Pressure trial 4: scale=1.0175000000000003
Pressure = 2624.907566
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=1.0175000000000003
Pressure = 58058.1391
Pressure trial 2: scale=1.0275000000000003
Pressure = 45539.9507
Pressure trial 3: scale=1.0375000000000003
Pressure = 23583.38862
Pressure trial 4: scale=1.0475000000000003
Pressure = 7338.05283
Pressure trial 5: scale=1.0575000000000003
Pressure = -9089.89072
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 6635.0976252131122
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=1.0575000000000003
Pressure = 37658.4862
Pressure trial 2: scale=1.0675000000000003
Pressure = 14292.84104
Pressure trial 3: scale=1.0775000000000003
Pressure = 6056.98365
Pressure trial 4: scale=1.0875000000000004
Pressure = 1971.09446
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 10800.464769377542
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=1.0575000000000003
Pressure = 15682.57943
Pressure trial 2: scale=1.0675000000000003
Pressure = -11677.285514
Pressure trial 3: scale=1.0625000000000004
Pressure = 6417.288119
Pressure trial 4: scale=1.0650000000000004
Pressure = 5184.97954
Pressure trial 5: scale=1.0675000000000003
Pressure = -870.082779
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 10442.792602050940
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=1.0675000000000003
Pressure = 3461.374214
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=1.0675000000000003
Pressure = 11352.64386
Pressure trial 2: scale=1.0775000000000003
Pressure = -14276.36694
Pressure trial 3: scale=1.0725000000000005
Pressure = -2145.824
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=1.0725000000000005
Pressure = -4574.403233
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=1.0875000000000004
Pressure = 6301.31102
Pressure trial 2: scale=1.0975000000000004
Pressure = -5950.471024
Pressure trial 3: scale=1.0925000000000005
Pressure = -6915.50348
Pressure trial 4: scale=1.0875000000000006
Pressure = -637.5036
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=1.0875000000000006
Pressure = 1451.20875
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=1.0875000000000006
Pressure = 739.23942
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8653.7281517072024
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0575000000000003
Pressure = -1513.7184
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=1.0575000000000003
Pressure = -10498.10062
Pressure trial 2: scale=1.0525000000000004
Pressure = -135.358823
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=1.0525000000000004
Pressure = -4838.06036
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2501.1494731464436 176.52735101482094
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 2501.1494731464436 176.52735101482094
possibilities:
current fit
0 2501.1494731464436 176.52735101482094
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=1.0725000000000005
Pressure = 12300.31105
Pressure trial 2: scale=1.0825000000000005
Pressure = -602.18103
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=1.0825000000000005
Pressure = -4286.3514
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=1.0825000000000005
Pressure = 248.29026
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=1.0825000000000005
Pressure = 1291.08123
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=1.0725000000000005
Pressure = -7874.780264
Pressure trial 2: scale=1.0675000000000006
Pressure = 3648.09098
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 = 7210.4343
Pressure trial 2: scale=1.0775000000000006
Pressure = 3297.04223
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=1.0775000000000006
Pressure = -6356.595733
Pressure trial 2: scale=1.0725000000000007
Pressure = -3600.113736
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=1.0725000000000007
Pressure = 2355.71787
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': 10, 'liquid': 13}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2346.5806250787673 75.665053199577883
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 5 8
2600 0 4 4
2800 0 4 4
current fit
1 2346.5806250787673 75.665053199577883
possibilities:
current fit
0 2346.5806250787673 75.665053199577883
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 maise_half maise_quarter maise_eighth
1000/1 -8.116395 0.128381 997.352665 12.683854 -2172.036063 0.00000055 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 5.97868949e-08 Both original halves agree 11100 RESOLVED 0.998040 0.996862 0.991347
1500/1 -8.041889 0.194358 1509.913285 12.854065 3956.066299 -0.00000214 down 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 6.29424000e-08 Both original halves agree 11100 RESOLVED 0.862368 0.939739 0.947478
2000/1 -7.861633 0.262170 2036.723155 13.739085 -6424.826590 -0.00001566 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.838269 0.893419 0.912573
2000/2 -7.843710 0.261554 2031.940020 13.839542 11241.800522 -0.00000949 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.834417 0.876036 0.917605
2000/3 -7.864732 0.262955 2042.822260 13.753611 -1655.469935 -0.00001180 down 1.39161460e-06 P1 (1) solid solid solid 6.19613309e-08 2.62313014e-06 Both original halves agree 11300 RESOLVED 0.840952 0.900616 0.912412
2000/4 -7.909070 0.256617 1993.578995 13.123730 27345.099150 -0.00000914 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.877354 0.916718 0.896692
2400/1 -7.706475 0.306348 2379.923815 14.744803 916.683016 -0.00000237 down 4.67324855e-07 P1 (1) solid solid solid 0.00000000e+00 3.62840238e-07 Both original halves agree 21100 RESOLVED 0.830258 0.836935 0.854099
2400/2 -7.752024 0.308375 2395.674955 14.324176 789.090004 -0.00000519 down 0.00000000e+00 P1 (1) solid solid solid 1.35422037e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED 0.816530 0.837317 0.847183
2400/3 -7.494644 0.305818 2375.808270 18.168240 5265.589149 0.00000431 up 4.69738638e-05 P1 (1) liquid liquid liquid 4.21352049e-05 5.03680912e-05 Both original halves agree 51300 RESOLVED 0.682954 0.669547 0.676572
2400/4 -7.665513 0.312191 2425.323070 15.147221 2313.561442 -0.00000030 down 8.69336358e-07 P1 (1) solid solid solid 0.00000000e+00 1.75112633e-06 Both original halves agree 21400 RESOLVED 0.837615 0.840878 0.857635
2400/5 -7.491192 0.306769 2383.200740 18.491345 -2045.027741 0.00000293 up 3.68346265e-05 P1 (1) liquid liquid liquid 4.46122732e-05 2.90569799e-05 Both original halves agree 71500 RESOLVED 0.686197 0.681420 0.683055
2400/6 -7.509545 0.305924 2376.633775 18.086982 -2053.872216 0.00000585 up 3.22323699e-05 P1 (1) liquid liquid liquid 3.19208198e-05 3.25439201e-05 Both original halves agree 31600 RESOLVED 0.682770 0.696181 0.705865
2400/7 -7.492267 0.304347 2364.382245 18.169772 -4356.395865 0.00000412 up 3.06382936e-05 P1 (1) liquid liquid liquid 3.07236787e-05 3.05529085e-05 Both original halves agree 51700 RESOLVED 0.667409 0.683739 0.685842
2400/8 -7.511178 0.304483 2365.440295 17.843854 3533.914859 0.00000637 up 3.81424228e-05 P1 (1) liquid liquid liquid 4.18166589e-05 3.44681867e-05 Both original halves agree 31800 RESOLVED 0.691001 0.702390 0.691409
2600/1 -7.519126 0.331662 2576.587475 16.780758 14919.437816 0.00000705 up 3.34519773e-05 P1 (1) liquid liquid liquid 2.97154555e-05 3.71884992e-05 Both original halves agree 11100 RESOLVED 0.706398 0.716414 0.730237
2600/2 -7.524085 0.330829 2570.112750 16.536826 25075.293225 0.00000897 up 3.46587437e-05 P1 (1) liquid liquid liquid 4.04865667e-05 2.88309207e-05 Both original halves agree 11200 RESOLVED 0.704214 0.723565 0.727844
2600/3 -7.464452 0.332464 2582.815195 18.578532 2377.274330 0.00000615 up 5.61941174e-05 P1 (1) liquid liquid liquid 5.75126054e-05 5.48756295e-05 Both original halves agree 21300 RESOLVED 0.682112 0.685372 0.691248
2600/4 -7.504844 0.332960 2586.665580 16.637806 23396.779900 0.00001315 up 5.56977522e-05 P1 (1) liquid liquid liquid 4.52930490e-05 6.02974824e-05 Both original halves agree 11400 RESOLVED 0.697863 0.718871 0.724627
2800/1 -7.459815 0.361906 2811.540935 17.368131 13935.340855 0.00000755 up 4.80103523e-05 P1 (1) liquid liquid liquid 5.04574767e-05 4.55632279e-05 Both original halves agree 11100 RESOLVED 0.698528 0.699033 0.710750
2800/2 -7.462927 0.361205 2806.094665 17.228821 11797.772371 0.00000833 up 4.72783472e-05 P1 (1) liquid liquid liquid 4.01431003e-05 5.44135941e-05 Both original halves agree 11200 RESOLVED 0.692180 0.708742 0.722051
2800/3 -7.460515 0.360119 2797.655320 17.399505 11946.119965 0.00000501 up 4.36584805e-05 P1 (1) liquid liquid liquid 3.23863231e-05 5.49306378e-05 Both original halves agree 11300 RESOLVED 0.687813 0.698055 0.720964
2800/4 -7.455097 0.358959 2788.647390 17.460598 16893.559055 0.00000839 up 6.10891827e-05 P1 (1) liquid liquid liquid 7.93139594e-05 3.37672619e-05 Both original halves agree 11400 RESOLVED 0.689380 0.716941 0.727670
500/1 -8.188949 0.063915 496.537306 12.473556 738.708142 0.00000016 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.996749 0.996691 0.996577
======================================================================================================================================================
Wrote summary.csv and summary.out for 23 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 13}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/0d47a470-0de6-414a-adbb-bbcf5276156a/La4Cr4O12/Dir_lammps/cost_table.out
Collected 74 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 74
Total wall time = 3:54:47
Total seconds = 14087
Total GPU hours = 3.91
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 2346.5806250787673
STD_LMP = 75.66505319957788
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2346.5806250787673
STD_LMP = 75.66505319957788
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
La4 Cr4 O12 1.0 5.5057224400000004 -0.0000202400000000 0.0000000000000000 -0.0000117200000000 5.5197457300000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.7859888100000001 La Cr O 4 4 12 direct 0.0288242600000000 0.9944154500000000 0.2500000000000000 La 0.5288219600000000 0.5055815400000000 0.2500000000000000 La 0.4711780400000000 0.4944184600000000 0.7500000000000000 La 0.9711757400000000 0.0055845500000000 0.7500000000000000 La -0.0000000000000000 0.5000000000000000 0.5000000000000000 Cr 0.5000000000000000 0.0000000000000000 -0.0000000000000000 Cr 0.5000000000000000 0.0000000000000000 0.5000000000000000 Cr -0.0000000000000000 0.5000000000000000 -0.0000000000000000 Cr 0.7175027800000000 0.2821019500000000 0.5385149000000000 O 0.2175008100000000 0.2178961800000000 0.9614950200000000 O 0.7824991900000000 0.7821038200000000 0.4614950200000000 O 0.2824972200000000 0.7178980500000000 0.0385149000000000 O 0.2824972200000000 0.7178980500000000 0.4614851000000000 O 0.7824991900000000 0.7821038200000000 0.0385049800000000 O 0.2175008100000000 0.2178961800000000 0.5385049800000000 O 0.7175027800000000 0.2821019500000000 0.9614851000000000 O 0.5119140800000000 0.9278572100000000 0.7500000000000000 O 0.0119298100000000 0.5721435600000000 0.7500000000000000 O 0.9880701900000000 0.4278564400000000 0.2500000000000000 O 0.4880859200000000 0.0721427900000000 0.2500000000000000 O
No output files have been received yet.