Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.176052 ± 0.0251 eV/atom
16.9865 ± 2.42 kJ/mol of atoms
|
7.85094e-05 ± 1.18e-05
eV/(atom K)
7.575 ± 1.13 J/(mol of atoms K)
|
| PBE |
0.178445 ± 0.0248 eV/atom
17.2173 ± 2.39 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
7.575 ± 1.13 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.176052 ± 0.0251 eV/atom
16.9865 ± 2.42 kJ/mol of atoms
|
7.85094e-05 ± 1.18e-05
eV/(atom K)
7.575 ± 1.13 J/(mol of atoms K)
|
| R2SCAN |
0.204553 ± 0.0291 eV/atom
19.7363 ± 2.8 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
7.575 ± 1.13 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) |
1.39482 J/(mol of atoms K)
1.44563e-05 eV/(atom K)
|
19.2529 J/(mol of atoms K)
0.000199543 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
1.39482 J/(mol of atoms K)
1.44563e-05 eV/(atom K)
|
19.2529 J/(mol of atoms K)
0.000199543 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] |
|---|---|---|
| 13.7371 ± 0.179 | 14.9041 ± 0.129 | 1.16706 ± 0.173 |
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.8066708800000004
0.0000000000000000 9.8066708800000004 0.0000000000000000
9.8066708800000004 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.807 9.807 9.807 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10197140418359793
0.0000000000000000 0.10197140418359793 -0.0000000000000000
-0.10197140418359793 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/bfe85fc8-71c5-42ef-9681-03b24dd91fcd/Sc16O24/Dir_lammps
['Sc', 'O']
elements: ['Sc', 'O']
counts: [32, 48]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 16172.32578
Pressure trial 2: scale=1.01
Pressure = -24144.7038
Pressure trial 3: scale=1.0050000000000001
Pressure = -4328.13061
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 = 27349.4032
Pressure trial 2: scale=1.0150000000000001
Pressure = -13579.78998
Pressure trial 3: scale=1.0100000000000002
Pressure = 8248.244618
Pressure trial 4: scale=1.0125000000000002
Pressure = -6564.37832
Pressure trial 5: scale=1.0112500000000002
Pressure = -1757.729219
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=1.0112500000000002
Pressure = 47914.3324
Pressure trial 2: scale=1.0212500000000002
Pressure = 14163.87637
Pressure trial 3: scale=1.0312500000000002
Pressure = -3537.349545
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=1.0312500000000002
Pressure = 11381.10142
Pressure trial 2: scale=1.0412500000000002
Pressure = -481.65296
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 6606.2164446190873
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=1.0412500000000002
Pressure = 29897.1902
Pressure trial 2: scale=1.0512500000000002
Pressure = 26007.49849
Pressure trial 3: scale=1.0612500000000002
Pressure = 9799.92514
Pressure trial 4: scale=1.0712500000000003
Pressure = -5378.033264
Pressure trial 5: scale=1.0662500000000004
Pressure = -3120.08605
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 10798.952971183136
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=1.0412500000000002
Pressure = 17098.44675
Pressure trial 2: scale=1.0512500000000002
Pressure = -6124.828681
Pressure trial 3: scale=1.0462500000000003
Pressure = 6851.11792
Pressure trial 4: scale=1.0487500000000003
Pressure = 11785.03317
Pressure trial 5: scale=1.0512500000000002
Pressure = -2595.534024
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 10881.551454991844
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=1.0412500000000002
Pressure = 1440.42684
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=1.0412500000000002
Pressure = 7726.95049
Pressure trial 2: scale=1.0512500000000002
Pressure = -16095.43306
Pressure trial 3: scale=1.0462500000000003
Pressure = -16914.90624
Pressure trial 4: scale=1.0412500000000005
Pressure = 4692.58525
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=1.0412500000000005
Pressure = 982.380188
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=1.0512500000000002
Pressure = 6544.01595
Pressure trial 2: scale=1.0612500000000002
Pressure = -15047.922924
Pressure trial 3: scale=1.0562500000000004
Pressure = -10028.925064
Pressure trial 4: scale=1.0512500000000005
Pressure = 12951.3291
Pressure trial 5: scale=1.0537500000000004
Pressure = 889.53844
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=1.0537500000000004
Pressure = 504.0671
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=1.0537500000000004
Pressure = -3713.66914
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
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9583.7724937802905
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 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=1.0662500000000004
Pressure = -2062.34634
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=1.0662500000000004
Pressure = 1058.076939
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=1.0662500000000004
Pressure = -1068.130236
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': 8, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2318.7589186269297 112.93659896958232
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
current fit
1 2318.7589186269297 112.93659896958232
possibilities:
current fit
0 2318.7589186269297 112.93659896958232
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2200, 2200, 4
Adaptive temp step = 100
2200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/1, step_param=1000
Pressure trial 1: scale=1.0412500000000005
Pressure = 11851.85681
Pressure trial 2: scale=1.0512500000000005
Pressure = 4289.86826
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/2, step_param=1100
Pressure trial 1: scale=1.0512500000000005
Pressure = -7357.06553
Pressure trial 2: scale=1.0462500000000006
Pressure = 9196.09729
Pressure trial 3: scale=1.0487500000000005
Pressure = -11482.87447
Pressure trial 4: scale=1.0475000000000005
Pressure = 10125.96331
Pressure trial 5: scale=1.0481250000000006
Pressure = -10336.301968
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=1.0481250000000006
Pressure = -6750.30196
Pressure trial 2: scale=1.0431250000000007
Pressure = 8125.02708
Pressure trial 3: scale=1.0456250000000007
Pressure = 2093.23248
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=1.0456250000000007
Pressure = 11294.280837
Pressure trial 2: scale=1.0556250000000007
Pressure = -12139.362052
Pressure trial 3: scale=1.0506250000000008
Pressure = -11567.388861
Pressure trial 4: scale=1.045625000000001
Pressure = 6018.28703
Pressure trial 5: scale=1.0481250000000009
Pressure = -4041.33061
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2200 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=1.0537500000000004
Pressure = 3840.25318
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=1.0537500000000004
Pressure = 9521.9978
Pressure trial 2: scale=1.0637500000000004
Pressure = -18589.574634
Pressure trial 3: scale=1.0587500000000005
Pressure = 151.992407
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=1.0587500000000005
Pressure = -9222.607648
Pressure trial 2: scale=1.0537500000000006
Pressure = 1468.80719
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/8, step_param=1700
Pressure trial 1: scale=1.0537500000000006
Pressure = -3073.71829
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': 11, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2242.4372939398031 103.24626974757028
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2200 2 2 4
2400 2 6 8
2800 0 4 4
current fit
1 2242.4372939398031 103.24626974757028
possibilities:
current fit
1 2241.6530688329012 102.22311920092216
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 -8.918659 0.128547 1000.735720 12.624393 -1833.411647 0.00000042 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.37359921e-08 Both original halves agree 11100 RESOLVED
1500/1 -8.833627 0.194061 1510.760800 12.766668 11945.417256 -0.00001160 down 3.81078801e-08 P1 (1) solid solid solid 0.00000000e+00 1.38702334e-07 Both original halves agree 11100 RESOLVED
2000/1 -8.761374 0.258659 2013.657190 13.085595 6809.985833 -0.00001755 down 0.00000000e+00 P1 (1) solid solid solid 1.88252505e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/2 -8.723852 0.262206 2041.270060 13.329020 -4427.176479 -0.00001869 down 0.00000000e+00 P1 (1) solid solid solid 7.94647166e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED
2000/3 -8.625770 0.257833 2007.230170 14.120118 -28516.760850 -0.00000840 down 1.84597548e-06 P1 (1) solid solid solid 2.04258009e-06 1.64937087e-06 Both original halves agree 11300 RESOLVED
2000/4 -8.743267 0.256239 1994.817655 13.116148 6559.615209 -0.00000899 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.81321663e-09 Both original halves agree 21400 RESOLVED
2200/1 -8.470803 0.277506 2160.382170 14.933800 1628.289010 0.00000110 up 2.47060243e-05 P1 (1) liquid liquid liquid 2.78301479e-05 2.15819006e-05 Both original halves agree 31100 RESOLVED
2200/2 -8.589803 0.284308 2213.338275 14.320193 -32324.498300 -0.00001053 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2200/3 -8.477709 0.286470 2230.168230 15.004127 -4252.835587 0.00000151 up 3.48661624e-05 P1 (1) liquid liquid liquid 3.12518660e-05 3.84804588e-05 Both original halves agree 41300 RESOLVED
2200/4 -8.629666 0.284799 2217.159845 13.648576 4329.468171 -0.00000685 down 4.12117193e-07 P1 (1) solid solid solid 0.00000000e+00 8.78881024e-07 Both original halves agree 11400 RESOLVED
2400/1 -8.432244 0.301875 2350.095495 14.955772 7988.620170 0.00000218 up 3.40227790e-05 P1 (1) liquid liquid liquid 2.67415513e-05 4.13040068e-05 Both original halves agree 11100 RESOLVED
2400/2 -8.438576 0.302636 2356.019120 14.802967 3293.473650 0.00000523 up 2.79459554e-05 P1 (1) liquid liquid liquid 2.53857347e-05 3.05061761e-05 Both original halves agree 11200 RESOLVED
2400/3 -8.671222 0.309077 2406.164595 13.502806 -3918.786840 -0.00000926 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED
2400/4 -8.443018 0.306237 2384.055615 14.900697 5157.016860 0.00000167 up 3.69823646e-05 P1 (1) liquid liquid liquid 2.31782956e-05 4.46723149e-05 Both original halves agree 11400 RESOLVED
2400/5 -8.432541 0.313103 2437.506470 15.020135 -1572.395260 0.00000547 up 3.77202557e-05 P1 (1) liquid liquid liquid 3.54168953e-05 4.00236160e-05 Both original halves agree 11500 RESOLVED
2400/6 -8.436405 0.308836 2404.285320 15.032189 1081.886077 0.00000363 up 3.48827862e-05 P1 (1) liquid liquid liquid 3.19492423e-05 3.78163302e-05 Both original halves agree 11600 RESOLVED
2400/7 -8.542690 0.304962 2374.130520 14.255761 -12238.658570 -0.00000418 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 6.71449620e-07 Both original halves agree 11700 RESOLVED
2400/8 -8.431818 0.309711 2411.097700 15.322346 1360.438726 0.00000183 up 3.13826721e-05 P1 (1) liquid liquid liquid 3.47487972e-05 2.80165469e-05 Both original halves agree 21800 RESOLVED
2800/1 -8.354292 0.361250 2812.330555 15.378682 10154.788440 0.00000228 up 5.01347367e-05 P1 (1) liquid liquid liquid 4.26041271e-05 5.76653463e-05 Both original halves agree 11100 RESOLVED
2800/2 -8.348593 0.359123 2795.770620 15.311813 8050.929170 0.00000228 up 4.24053488e-05 P1 (1) liquid liquid liquid 3.70425792e-05 4.77681183e-05 Both original halves agree 11200 RESOLVED
2800/3 -8.337171 0.354769 2761.874890 15.776381 -1616.394166 0.00000162 up 5.16041316e-05 P1 (1) liquid liquid liquid 5.44469193e-05 4.32812954e-05 Both original halves agree 21300 RESOLVED
2800/4 -8.340050 0.363689 2831.316610 15.447194 3124.275670 0.00000510 up 6.09186679e-05 P1 (1) liquid liquid liquid 6.54721085e-05 5.63652272e-05 Both original halves agree 11400 RESOLVED
500/1 -8.988888 0.063703 495.926052 12.385831 1609.600162 0.00000036 up 0.00000000e+00 Ia-3 (206) solid solid solid 0.00000000e+00 1.23587398e-08 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/bfe85fc8-71c5-42ef-9681-03b24dd91fcd/Sc16O24/Dir_lammps/cost_table.out
Collected 84 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 84
Total wall time = 3:21:28
Total seconds = 12088
Total GPU hours = 3.36
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 2242.437293939803
STD_LMP = 103.24626974757028
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.61819969
PBE_energy_eV_per_atom = -8.59801061
N_solid_PBE = 4
SEM_lammps_solid_PBE = 2.39136848e-02 eV/atom
SEM_PBE_solid = 2.36452042e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.44214734
PBE_energy_eV_per_atom = -8.41956582
N_liquid_PBE = 8
SEM_lammps_liquid_PBE = 7.56973449e-03 eV/atom
SEM_PBE_liquid = 7.37521150e-03 eV/atom
DH_LMP_raw_PBE = 0.17605234 eV/atom
DH_LMP_PBE = 0.17605234 eV/atom
DH_PBE = 0.17844479 eV/atom
STD_DH_LMP_PBE = 2.50831657e-02 eV/atom
STD_DH_PBE = 2.47687187e-02 eV/atom
COV_DH_PBE_LMP = 6.21104087e-04 (eV/atom)^2
Cp_solid_PBE = 1.44562500e-05 eV/atom/K
Cp_liquid_PBE = 1.99542708e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 50.00 K
DH_raw_PBE = 0.17844479 eV/atom
MT_PBE = 2272.91065327 K
STD_PBE = 105.25354459 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2242.437293939803
STD_LMP = 103.24626974757028
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.61819969
R2SCAN_energy_eV_per_atom = -11.51213101
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 2.39136848e-02 eV/atom
SEM_R2SCAN_solid = 2.78100837e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.44214734
R2SCAN_energy_eV_per_atom = -11.30757830
N_liquid_R2SCAN = 8
SEM_lammps_liquid_R2SCAN = 7.56973449e-03 eV/atom
SEM_R2SCAN_liquid = 8.40801354e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.17605234 eV/atom
DH_LMP_R2SCAN = 0.17605234 eV/atom
DH_R2SCAN = 0.20455272 eV/atom
STD_DH_LMP_R2SCAN = 2.50831657e-02 eV/atom
STD_DH_R2SCAN = 2.90533207e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.27684753e-04 (eV/atom)^2
Cp_solid_R2SCAN = 1.44562500e-05 eV/atom/K
Cp_liquid_R2SCAN = 1.99542708e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 50.00 K
DH_raw_R2SCAN = 0.20455272 eV/atom
MT_R2SCAN = 2605.45603397 K
STD_R2SCAN = 121.62707466 K
=== DFT corrections end ===
Sc2O3; NIMS phonon dataset derived from mp-216; primitive cell 1.0 -4.9033354400000002 4.9033354400000002 4.9033354400000002 4.9033354400000002 -4.9033354400000002 4.9033354400000002 4.9033354400000002 4.9033354400000002 -4.9033354400000002 Sc O 16 24 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Sc 0.5000000000000000 0.0000000000000000 0.0000000000000000 Sc 0.0000000000000000 0.5000000000000000 0.0000000000000000 Sc 0.0000000000000000 0.0000000000000000 0.5000000000000000 Sc 0.9637397500000000 0.2500000000000000 0.2137397500000000 Sc 0.7500000000000000 0.2862602500000000 0.5362602500000000 Sc 0.2862602500000000 0.5362602500000000 0.7500000000000000 Sc 0.2500000000000000 0.2137397500000000 0.9637397500000000 Sc 0.2137397500000000 0.9637397500000000 0.2500000000000000 Sc 0.5362602500000000 0.7500000000000000 0.2862602500000000 Sc 0.0362602500000000 0.7500000000000000 0.7862602500000000 Sc 0.2500000000000000 0.7137397500000000 0.4637397500000000 Sc 0.7137397500000000 0.4637397500000000 0.2500000000000000 Sc 0.7500000000000000 0.7862602500000000 0.0362602500000000 Sc 0.7862602500000000 0.0362602500000000 0.7500000000000000 Sc 0.4637397500000000 0.2500000000000000 0.7137397500000000 Sc 0.5460713300000000 0.5354783000000000 0.7726272900000000 O 0.7265559600000000 0.9894069700000000 0.9539286700000000 O 0.7273727100000000 0.2628510100000000 0.7734440400000000 O 0.9645217000000000 0.5105930300000000 0.2371489900000000 O 0.9894069700000000 0.9539286700000000 0.7265559600000000 O 0.7734440400000000 0.7273727100000000 0.2628510100000000 O 0.5105930300000000 0.2371489900000000 0.9645217000000000 O 0.7726272900000000 0.5460713300000000 0.5354783000000000 O 0.5354783000000000 0.7726272900000000 0.5460713300000000 O 0.9539286700000000 0.7265559600000000 0.9894069700000000 O 0.2628510100000000 0.7734440400000000 0.7273727100000000 O 0.2371489900000000 0.9645217000000000 0.5105930300000000 O 0.4539286700000000 0.4645217000000000 0.2273727100000000 O 0.2734440400000000 0.0105930300000000 0.0460713300000000 O 0.2726272900000000 0.7371489900000000 0.2265559600000000 O 0.0354783000000000 0.4894069700000000 0.7628510100000000 O 0.0105930300000000 0.0460713300000000 0.2734440400000000 O 0.2265559600000000 0.2726272900000000 0.7371489900000000 O 0.4894069700000000 0.7628510100000000 0.0354783000000000 O 0.2273727100000000 0.4539286700000000 0.4645217000000000 O 0.4645217000000000 0.2273727100000000 0.4539286700000000 O 0.0460713300000000 0.2734440400000000 0.0105930300000000 O 0.7371489900000000 0.2265559600000000 0.2726272900000000 O 0.7628510100000000 0.0354783000000000 0.4894069700000000 O
No output files have been received yet.