Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.021941 ± 0.0136 eV/atom
2.11698 ± 1.31 kJ/mol of atoms
|
1.58056e-05 ± 9.82e-06
eV/(atom K)
1.52501 ± 0.947 J/(mol of atoms K)
|
| PBE |
0.0234048 ± 0.0137 eV/atom
2.25822 ± 1.32 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
1.52501 ± 0.947 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.021941 ± 0.0136 eV/atom
2.11698 ± 1.31 kJ/mol of atoms
|
1.58056e-05 ± 9.82e-06
eV/(atom K)
1.52501 ± 0.947 J/(mol of atoms K)
|
| R2SCAN |
0.0275833 ± 0.0167 eV/atom
2.66138 ± 1.61 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
1.52501 ± 0.947 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] |
|---|---|---|
| 11.6619 ± 0.222 | 12.1355 ± 0.16 | 0.473579 ± 0.25 |
=======================================================================================================
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:
3.7330455100000002 9.2451754899999994 1.2161592399999996
8.1198481300000012 -4.5901409600000003 3.7264719100000003
4.9372037300000002 -2.1637910000000000E-002 -8.7470831100000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.044 10.044 10.044 85.684 85.684 94.316
In UNIT-cell, number of atoms: 8 1 6 total: 15
Inverse Matrix is:
4.0060081058245406E-002 8.0498595894749808E-002 3.9864168402803775E-002
8.9043477608579613E-002 -3.8493471956908679E-002 -4.0189161882086839E-003
2.2391243390196859E-002 4.5531851153648467E-002 -9.1812951588789812E-002
In SUPER-cell, number of atoms: 56 7 42 total: 105
POSCAR_STRCT atoms = 105
Accepted radius = 11 with 105 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps
['Li', 'Sn', 'O']
elements: ['Li', 'Sn', 'O']
counts: [56, 7, 42]
solid atom IDs: 1:105
liquid atom IDs: 106:210
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 = -7924.56534
Pressure trial 2: scale=0.995
Pressure = 2423.898836
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=0.995
Pressure = 46478.9287
Pressure trial 2: scale=1.005
Pressure = 12634.42763
Pressure trial 3: scale=1.015
Pressure = -4740.44622
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=1.015
Pressure = 49824.1837
Pressure trial 2: scale=1.025
Pressure = 36791.5856
Pressure trial 3: scale=1.035
Pressure = 23842.55402
Pressure trial 4: scale=1.045
Pressure = 15708.0372
Pressure trial 5: scale=1.055
Pressure = 7287.10933
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5195.4459964345060
500 1 0 1
1000 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.015
Pressure = 31608.5149
Pressure trial 2: scale=1.025
Pressure = 21721.4759
Pressure trial 3: scale=1.035
Pressure = 8500.272
Pressure trial 4: scale=1.045
Pressure = -3820.27704
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 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': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1275.4312499999999 4944.2201967448500
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.055
Pressure = -6728.064385
Pressure trial 2: scale=1.05
Pressure = 1800.38344
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 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, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1390.0826049999998 4730.7010658232794
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 1801.22406
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: 1375/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 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: 1389.7426900000005 4720.1005276112928
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1.5 0.5 2
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/2, step_param=1100
Pressure trial 1: scale=1.045
Pressure = 8353.97461
Pressure trial 2: scale=1.055
Pressure = -12326.92127
Pressure trial 3: scale=1.05
Pressure = -4211.892349
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = -1778.94118
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.05
Pressure = -9227.40988
Pressure trial 2: scale=1.0450000000000002
Pressure = -407.23156
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1375, 1375, 4
Adaptive temp step = 100
1375 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 137.36872
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.05
Pressure = 9707.95844
Pressure trial 2: scale=1.06
Pressure = -2434.39661
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
1375, 1375, 4
Adaptive temp step = 100
1375 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.055
Pressure = -1600.3892
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/3, step_param=1200
Pressure trial 1: scale=1.055
Pressure = 4674.60414
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.055
Pressure = 9155.87962
Pressure trial 2: scale=1.065
Pressure = -4551.82862
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1392.2705305255115 49.945049192426545
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2.5 1.5 4
1500 0 4 4
current fit
1 1392.2705305255115 49.945049192426545
possibilities:
current fit
0 1392.2705305255115 49.945049192426545
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 -5.012434 0.127906 994.256980 9.650576 7471.795235 -0.00000222 down 0.00000000e+00 P1 (1) solid solid solid 2.81244719e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/1 -4.893124 0.159572 1240.412760 10.745571 -4905.763606 -0.00000172 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/2 -4.887900 0.162874 1266.076600 10.852969 -6383.713897 -0.00000247 down 0.00000000e+00 P1 (1) solid solid solid 4.95235079e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED
1250/3 -4.895927 0.160420 1247.004920 10.816874 -1868.168365 -0.00000286 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
1250/4 -4.865881 0.161058 1251.957710 11.298527 -4280.187432 0.00000075 up 1.45999420e-06 P1 (1) solid solid solid 1.55920714e-07 2.76406769e-06 Both original halves agree 21400 RESOLVED
1375/1 -4.843337 0.175895 1367.291435 11.421475 -1645.395305 -0.00000112 down 0.00000000e+00 P1 (1) solid solid solid 2.51884187e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
1375/2 -4.811902 0.176807 1374.382220 12.242796 -93.432388 0.00000011 up 9.86935112e-06 P1 (1) unresolved liquid unresolved 1.21987167e-05 7.53998555e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
1375/3 -4.815430 0.177729 1381.552955 12.083094 -304.669787 0.00000038 up 1.21738124e-05 P1 (1) liquid liquid liquid 1.08919352e-05 1.34556896e-05 Both original halves agree 41300 RESOLVED
1375/4 -4.805728 0.176478 1371.829030 12.066063 4177.307896 0.00000017 up 2.67148406e-07 P1 (1) solid solid solid 2.03308920e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED
1500/1 -4.772854 0.192581 1496.996985 12.576391 -143.571007 0.00000136 up 3.95795908e-05 P1 (1) liquid liquid liquid 3.41326084e-05 4.15860394e-05 Both original halves agree 31100 RESOLVED
1500/2 -4.773320 0.192254 1494.455985 12.578908 -809.440042 0.00000045 up 2.28021851e-05 P1 (1) liquid liquid liquid 2.27628909e-05 2.28414793e-05 Both original halves agree 51200 RESOLVED
1500/3 -4.787579 0.193598 1504.902575 12.491835 -44.010429 0.00000113 up 1.65590016e-05 P1 (1) liquid liquid liquid 1.74691646e-05 1.56488385e-05 Both original halves agree 21300 RESOLVED
1500/4 -4.777240 0.188706 1466.875260 12.596322 2051.555848 0.00000108 up 1.19626534e-05 P1 (1) liquid liquid liquid 1.31915693e-05 1.07337374e-05 Both original halves agree 31400 RESOLVED
500/1 -5.085966 0.064207 499.105760 9.371613 -580.280497 0.00000022 up 1.80265033e-08 P1 (1) solid solid solid 3.61588141e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps/cost_table.out
Collected 44 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 44
Total wall time = 3:24:41
Total seconds = 12281
Total GPU hours = 3.41
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps
['Li', 'Sn', 'O']
elements: ['Li', 'Sn', 'O']
counts: [56, 7, 42]
solid atom IDs: 1:105
liquid atom IDs: 106:210
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5}
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: 1392.7245412046007 50.731751179210910
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2.5 1.5 4
1500 0 4 4
current fit
1 1392.7245412046007 50.731751179210910
possibilities:
current fit
0 1392.7245412046007 50.731751179210910
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1437.5000000000000 K
next job: 8 MD duplicate(s) at 1375.0000000000000 K
1437, 1437, 4
Adaptive temp step = 100
1437 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/1, step_param=1000
Pressure trial 1: scale=1.06
Pressure = -1939.89194
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1437 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/2, step_param=1100
Pressure trial 1: scale=1.06
Pressure = 6398.51223
Pressure trial 2: scale=1.07
Pressure = -9089.112625
Pressure trial 3: scale=1.0650000000000002
Pressure = -2391.150015
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1437 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/3, step_param=1200
Pressure trial 1: scale=1.0650000000000002
Pressure = -5788.066325
Pressure trial 2: scale=1.0600000000000003
Pressure = -108.54808
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1437 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/4, step_param=1300
Pressure trial 1: scale=1.0600000000000003
Pressure = -5153.62559
Pressure trial 2: scale=1.0550000000000004
Pressure = 5005.48639
Pressure trial 3: scale=1.0575000000000003
Pressure = 3958.48868
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1437 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1375, 1375, 8
Adaptive temp step = 100
1375 K: 4/8 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/5, step_param=1400
Pressure trial 1: scale=1.06
Pressure = -2726.25725
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 5/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/6, step_param=1500
Pressure trial 1: scale=1.06
Pressure = 1356.36018
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: 1375/6 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 20 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 8}
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: 1395.1030132261321 33.837100370586640
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 4 2 6
1437 1 3 4
1500 0 4 4
current fit
1 1395.1030132261321 33.837100370586640
possibilities:
current fit
1 1394.9150775068631 33.792462268812564
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 1394.9270265601656 33.637695701967772
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1395.1516573219917 32.926874998127339
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1395.1554132634124 33.037748048730705
1250.0000000000000 8.0000000000000000 0.0000000000000000 8
1 1397.7834187422816 26.119500291052464
1250.0000000000000 6.0000000000000000 2.0000000000000000 8
1 1364.3410470000001 4584.3843715157955
1375.0000000000000 8.0000000000000000 4.0000000000000000 12
1 1399.5645614610571 28.866153494112215
1375.0000000000000 7.0000000000000000 5.0000000000000000 12
1 1387.8737886737906 31.837858616192715
1437.0000000000000 2.0000000000000000 6.0000000000000000 8
1 1392.1383060065341 29.489424686036791
1437.0000000000000 2.0000000000000000 6.0000000000000000 8
1 1392.0647876960829 29.420213365597824
1500.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1390.3991174465275 24.742540383988050
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 1394.9224367715656 33.404786234331453
1125.0000000000000 4.0000000000000000 0.0000000000000000 4
1 1395.8788078984903 29.599109277981029
1312.5000000000000 3.0000000000000000 1.0000000000000000 4
1 1393.1748176622409 40.848413770735377
1406.0000000000000 1.0000000000000000 3.0000000000000000 4
1 1384.9104155407681 28.541148100667524
1468.5000000000000 0.0000000000000000 4.0000000000000000 4
1 1388.3019223586789 24.017257803441058
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1468.5000000000000 K
1468, 1468, 4
Adaptive temp step = 100
1468 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1468/1, step_param=1000
Pressure trial 1: scale=1.0575000000000003
Pressure = 4300.23936
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1468 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1468/2, step_param=1100
Pressure trial 1: scale=1.0575000000000003
Pressure = -1004.12871
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1468 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1468/3, step_param=1200
Pressure trial 1: scale=1.0575000000000003
Pressure = 6830.16608
Pressure trial 2: scale=1.0675000000000003
Pressure = -6537.670982
Pressure trial 3: scale=1.0625000000000004
Pressure = 3050.18333
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1468 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1468/4, step_param=1300
Pressure trial 1: scale=1.0625000000000004
Pressure = -663.54293
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1468 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1388.1739096468193 23.854617599510650
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 4 2 6
1437 1 3 4
1468 0 4 4
1500 0 4 4
current fit
1 1388.1739096468193 23.854617599510650
possibilities:
current fit
1 1388.2819698134833 23.908141325547703
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 -5.012434 0.127906 994.256980 9.650576 7471.795235 -0.00000222 down 0.00000000e+00 P1 (1) solid solid solid 2.81244719e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/1 -4.893124 0.159572 1240.412760 10.745571 -4905.763606 -0.00000172 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/2 -4.887900 0.162874 1266.076600 10.852969 -6383.713897 -0.00000247 down 0.00000000e+00 P1 (1) solid solid solid 4.95235079e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED
1250/3 -4.895927 0.160420 1247.004920 10.816874 -1868.168365 -0.00000286 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
1250/4 -4.865881 0.161058 1251.957710 11.298527 -4280.187432 0.00000075 up 1.45999420e-06 P1 (1) solid solid solid 1.55920714e-07 2.76406769e-06 Both original halves agree 21400 RESOLVED
1375/1 -4.843337 0.175895 1367.291435 11.421475 -1645.395305 -0.00000112 down 0.00000000e+00 P1 (1) solid solid solid 2.51884187e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
1375/2 -4.811902 0.176807 1374.382220 12.242796 -93.432388 0.00000011 up 9.86935112e-06 P1 (1) unresolved liquid unresolved 1.21987167e-05 7.53998555e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
1375/3 -4.815430 0.177729 1381.552955 12.083094 -304.669787 0.00000038 up 1.21738124e-05 P1 (1) liquid liquid liquid 1.08919352e-05 1.34556896e-05 Both original halves agree 41300 RESOLVED
1375/4 -4.805728 0.176478 1371.829030 12.066063 4177.307896 0.00000017 up 2.67148406e-07 P1 (1) solid solid solid 2.03308920e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED
1375/5 -4.813331 0.179677 1396.690285 12.272787 -1903.792348 0.00000104 up 2.41264816e-06 P1 (1) solid solid solid 2.72612695e-06 2.09916938e-06 Both original halves agree 31500 RESOLVED
1375/6 -4.805113 0.177000 1375.881540 12.323012 -5970.286549 0.00000023 up 9.83923746e-06 P1 (1) unresolved liquid unresolved 1.42459151e-05 5.43255985e-06 Motion lies between the solid and liquid cutoffs 81600 CONTINUE +10000
1437/1 -4.800011 0.185229 1439.849985 12.330817 442.955217 0.00000060 up 7.08229194e-07 P1 (1) solid solid solid 2.36884214e-06 0.00000000e+00 Both original halves agree 31100 RESOLVED
1437/2 -4.796095 0.185407 1441.237515 12.327759 -1419.844900 0.00000158 up 2.96540284e-05 P1 (1) liquid liquid liquid 3.96563456e-05 1.96517112e-05 Both original halves agree 21200 RESOLVED
1437/3 -4.793127 0.184830 1436.747445 12.426238 361.505673 0.00000109 up 2.26620701e-05 P1 (1) liquid liquid liquid 1.98473105e-05 2.54768296e-05 Both original halves agree 31300 RESOLVED
1437/4 -4.801411 0.186354 1448.595030 12.368003 1974.004183 0.00000086 up 1.07741170e-05 P1 (1) liquid liquid liquid 1.08321232e-05 1.07161109e-05 Both original halves agree 41400 RESOLVED
1468/1 -4.792778 0.191584 1489.248985 12.508386 -1085.940022 0.00000150 up 2.68894525e-05 P1 (1) liquid liquid liquid 2.46531102e-05 2.91257949e-05 Both original halves agree 31100 RESOLVED
1468/2 -4.788639 0.191940 1492.013595 12.574192 -3576.506468 0.00000151 up 1.37906958e-05 P1 (1) liquid liquid liquid 1.72927798e-05 1.02886119e-05 Both original halves agree 21200 RESOLVED
1468/3 -4.809083 0.187878 1460.444545 11.822494 10513.413600 0.00000140 up 1.79947339e-05 P1 (1) liquid liquid liquid 1.33466729e-05 2.26427948e-05 Both original halves agree 11300 RESOLVED
1468/4 -4.791628 0.188162 1462.646200 12.311647 -1664.253170 0.00000034 up 1.89605626e-05 P1 (1) liquid liquid liquid 1.90492468e-05 1.88718784e-05 Both original halves agree 41400 RESOLVED
1500/1 -4.772854 0.192581 1496.996985 12.576391 -143.571007 0.00000136 up 3.95795908e-05 P1 (1) liquid liquid liquid 3.41326084e-05 4.15860394e-05 Both original halves agree 31100 RESOLVED
1500/2 -4.773320 0.192254 1494.455985 12.578908 -809.440042 0.00000045 up 2.28021851e-05 P1 (1) liquid liquid liquid 2.27628909e-05 2.28414793e-05 Both original halves agree 51200 RESOLVED
1500/3 -4.787579 0.193598 1504.902575 12.491835 -44.010429 0.00000113 up 1.65590016e-05 P1 (1) liquid liquid liquid 1.74691646e-05 1.56488385e-05 Both original halves agree 21300 RESOLVED
1500/4 -4.777240 0.188706 1466.875260 12.596322 2051.555848 0.00000108 up 1.19626534e-05 P1 (1) liquid liquid liquid 1.31915693e-05 1.07337374e-05 Both original halves agree 31400 RESOLVED
500/1 -5.085966 0.064207 499.105760 9.371613 -580.280497 0.00000022 up 1.80265033e-08 P1 (1) solid solid solid 3.61588141e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 71
Total wall time = 7:25:35
Total seconds = 26735
Total GPU hours = 7.43
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 6
MT_LMP = 1388.1739096468193
STD_LMP = 23.85461759951065
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.82903111
PBE_energy_eV_per_atom = -4.82146195
N_solid_PBE = 3
SEM_lammps_solid_PBE = 1.21735506e-02 eV/atom
SEM_PBE_solid = 1.24667038e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.80709016
PBE_energy_eV_per_atom = -4.79805718
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 6.12096558e-03 eV/atom
SEM_PBE_liquid = 5.71587255e-03 eV/atom
DH_LMP_raw_PBE = 0.02194095 eV/atom
DH_LMP_PBE = 0.02194095 eV/atom
DH_PBE = 0.02340477 eV/atom
STD_DH_LMP_PBE = 1.36257680e-02 eV/atom
STD_DH_PBE = 1.37145872e-02 eV/atom
COV_DH_PBE_LMP = 1.86609286e-04 (eV/atom)^2
DH_raw_PBE = 0.02340477 eV/atom
MT_PBE = 1480.78765816 K
STD_PBE = 74.71527122 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 6
MT_LMP = 1388.1739096468193
STD_LMP = 23.85461759951065
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.82903111
R2SCAN_energy_eV_per_atom = -7.00411104
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 1.21735506e-02 eV/atom
SEM_R2SCAN_solid = 1.53167372e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.80709016
R2SCAN_energy_eV_per_atom = -6.97652779
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 6.12096558e-03 eV/atom
SEM_R2SCAN_liquid = 6.74423017e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.02194095 eV/atom
DH_LMP_R2SCAN = 0.02194095 eV/atom
DH_R2SCAN = 0.02758325 eV/atom
STD_DH_LMP_R2SCAN = 1.36257680e-02 eV/atom
STD_DH_R2SCAN = 1.67358024e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.27362350e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.02758325 eV/atom
MT_R2SCAN = 1745.15462860 K
STD_R2SCAN = 91.22689621 K
=== DFT corrections end ===
Li8 Sn1 O6 1.0 5.0011828300000003 0.0216321500000000 3.7264698900000002 1.8825175300000001 4.6334052600000000 3.7264678700000000 0.0319895500000000 0.0216350300000000 6.2367765000000004 Li Sn O 8 1 6 direct 0.3548718700000000 0.3548718700000000 0.3548718700000000 Li 0.5038072500000000 0.8963282200000000 0.2273355300000000 Li 0.2273345300000000 0.5038072500000000 0.8963282200000000 Li 0.8963292200000000 0.2273345300000000 0.5038072500000000 Li 0.4961927500000000 0.1036717800000000 0.7726654700000000 Li 0.7726644700000000 0.4961927500000000 0.1036717800000000 Li 0.6451281300000000 0.6451281300000000 0.6451291300000001 Li 0.1036717800000000 0.7726644700000000 0.4961927500000000 Li 0.0000010000000000 -0.0000000000000000 0.9999990000000000 Sn 0.2419313100000000 0.8989162800000000 0.6016625000000000 O 0.1010837200000000 0.3983375000000000 0.7580686900000000 O 0.7580686900000000 0.1010837200000000 0.3983375000000000 O 0.6016625000000000 0.2419313100000000 0.8989162800000000 O 0.8989172800000000 0.6016625000000000 0.2419313100000000 O 0.3983375000000000 0.7580686900000000 0.1010837200000000 O
No output files have been received yet.