Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0220324 ± 0.0074 eV/atom
2.12581 ± 0.714 kJ/mol of atoms
|
1.77385e-05 ± 6.03e-06
eV/(atom K)
1.7115 ± 0.581 J/(mol of atoms K)
|
| PBE |
0.021125 ± 0.00762 eV/atom
2.03826 ± 0.735 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
1.7115 ± 0.581 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.0220324 ± 0.0074 eV/atom
2.12581 ± 0.714 kJ/mol of atoms
|
1.77385e-05 ± 6.03e-06
eV/(atom K)
1.7115 ± 0.581 J/(mol of atoms K)
|
| R2SCAN |
0.0232774 ± 0.00853 eV/atom
2.24592 ± 0.823 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
1.7115 ± 0.581 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) |
23.8088 J/(mol of atoms K)
0.000246761 eV/(atom K)
|
23.8088 J/(mol of atoms K)
0.000246761 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
23.8088 J/(mol of atoms K)
0.000246761 eV/(atom K)
|
23.8088 J/(mol of atoms K)
0.000246761 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] |
|---|---|---|
| 11.4449 ± 0.097 | 11.4497 ± 0.135 | 0.00481757 ± 0.0647 |
=======================================================================================================
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/c886027a-755d-4367-86c4-4e60db911ed1/Li8SiO6/Dir_lammps
['Li', 'Si', 'O']
elements: ['Li', 'Si', '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 = 31398.2954
Pressure trial 2: scale=1.01
Pressure = 15980.85601
Pressure trial 3: scale=1.02
Pressure = 8432.04103
Pressure trial 4: scale=1.03
Pressure = -1353.920365
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=1.03
Pressure = 16549.3609
Pressure trial 2: scale=1.04
Pressure = 6093.07606
Pressure trial 3: scale=1.05
Pressure = -2944.32936
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=1.05
Pressure = 14701.6245
Pressure trial 2: scale=1.06
Pressure = 9348.596536
Pressure trial 3: scale=1.07
Pressure = 7544.435043
Pressure trial 4: scale=1.08
Pressure = -4102.122712
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=1.08
Pressure = 9501.11217
Pressure trial 2: scale=1.09
Pressure = 1860.72775
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7256.6022879713992
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.09
Pressure = 2303.02076
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7288.2047817986913
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/1, step_param=1000
Pressure trial 1: scale=1.08
Pressure = 1968.73898
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1625 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': 3, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7286.9464275396567
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
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=1.08
Pressure = 2598.19676
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=1.08
Pressure = 4053.57415
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=1.08
Pressure = 605.43533
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
1625, 1625, 4
Adaptive temp step = 100
1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = 1539.42748
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/3, step_param=1200
Pressure trial 1: scale=1.08
Pressure = 2876.23564
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/4, step_param=1300
Pressure trial 1: scale=1.08
Pressure = 645.730359
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1625 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': 3, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1244.1471213791103 274.87734295663194
500 1 0 1
1000 1 0 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
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=1.05
Pressure = 11068.11749
Pressure trial 2: scale=1.06
Pressure = 6118.66797
Pressure trial 3: scale=1.07
Pressure = -8119.76848
Pressure trial 4: scale=1.0650000000000002
Pressure = 2310.523805
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
1250, 1250, 1
Adaptive temp step = 100
1250 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1364.1957251028123 170.72083393117754
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
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=1.08
Pressure = -7642.6633
Pressure trial 2: scale=1.0750000000000002
Pressure = -1735.92938
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1375, 1375, 1
Adaptive temp step = 100
1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 10}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1242.9072330764175 219.00097751285995
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 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 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 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=1.0650000000000002
Pressure = 454.62819
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: 1250/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 10}
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: 1214.6522679357847 222.52796620733412
500 1 0 1
1000 1 0 1
1250 1.5 0.5 2
1375 0 1 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/1, step_param=1000
Pressure trial 1: scale=1.05
Pressure = 7221.08669
Pressure trial 2: scale=1.06
Pressure = 542.873698
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1125 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1250, 1250, 4
Adaptive temp step = 100
1250 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.0650000000000002
Pressure = -5111.856086
Pressure trial 2: scale=1.0600000000000003
Pressure = -3036.34702
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1250 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.0600000000000003
Pressure = 534.57125
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1250 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
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=1.0750000000000002
Pressure = 3570.48033
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.0750000000000002
Pressure = 3562.53109
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0750000000000002
Pressure = -1749.28521
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1125, 1125, 1
Adaptive temp step = 100
1125 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'solid': 5, 'unresolved': 1, 'liquid': 15}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1136.9197138654811 174.16120780522971
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 1.5 2.5 4
1375 0 4 4
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/2, step_param=1100
Pressure trial 1: scale=1.06
Pressure = -3028.964694
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/3, step_param=1200
Pressure trial 1: scale=1.06
Pressure = -774.074865
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/4, step_param=1300
Pressure trial 1: scale=1.06
Pressure = -3099.4348
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1125, 1125, 4
Adaptive temp step = 100
1125 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': 8, 'unresolved': 1, 'liquid': 15}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1242.0697948539205 64.925344110860777
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1.5 2.5 4
1375 0 4 4
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1242.0697948539205 64.925344110860777
possibilities:
current fit
1 1241.7668023949086 65.172263875572412
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 -5.286923 0.127016 987.342755 11.008821 -120.785064 -0.00000047 down 1.10841224e-06 P1 (1) solid solid solid 0.00000000e+00 2.28497428e-06 Both original halves agree 11100 RESOLVED
1125/1 -5.258112 0.141752 1101.889840 11.203180 -823.648343 -0.00000062 down 2.17356130e-06 P1 (1) solid solid solid 1.91745319e-06 2.42966941e-06 Both original halves agree 11100 RESOLVED
1125/2 -5.260019 0.146768 1140.876285 11.346934 -2364.385186 -0.00000091 down 0.00000000e+00 P1 (1) solid solid solid 1.22518803e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED
1125/3 -5.260382 0.145412 1130.339350 11.232487 1492.514615 -0.00000054 down 1.56410611e-06 P1 (1) solid solid solid 1.10663985e-06 1.43920256e-06 Both original halves agree 21300 RESOLVED
1125/4 -5.254362 0.143808 1117.873910 11.253348 -1055.696614 -0.00000007 down 1.94775469e-06 P1 (1) solid solid solid 1.67713313e-06 2.21837625e-06 Both original halves agree 41400 RESOLVED
1250/1 -5.232479 0.160364 1246.563070 11.420485 1161.100030 -0.00000002 down 1.42833742e-06 P1 (1) solid solid solid 0.00000000e+00 2.86324843e-06 Both original halves agree 21100 RESOLVED
1250/2 -5.237042 0.157890 1227.336220 11.318870 -270.782849 -0.00000002 down 6.65302059e-06 P1 (1) unresolved liquid unresolved 9.99751965e-06 3.30852153e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
1250/3 -5.237379 0.162710 1264.800290 11.447819 357.122418 0.00000009 up 1.69814109e-05 P1 (1) liquid liquid liquid 1.59339850e-05 1.80288368e-05 Both original halves agree 31300 RESOLVED
1250/4 -5.233429 0.159879 1242.794000 11.489760 -3720.474853 0.00000132 up 1.68381327e-05 P1 (1) liquid liquid liquid 1.22137175e-05 2.14625480e-05 Both original halves agree 11400 RESOLVED
1375/1 -5.202762 0.176665 1373.278280 11.672685 655.008096 -0.00000003 down 1.71679151e-05 P1 (1) liquid liquid liquid 2.19299214e-05 1.24059088e-05 Both original halves agree 51100 RESOLVED
1375/2 -5.200539 0.176123 1369.067550 11.767652 -939.919784 -0.00000001 down 1.46164643e-05 P1 (1) liquid liquid liquid 1.50959043e-05 1.41370243e-05 Both original halves agree 51200 RESOLVED
1375/3 -5.202091 0.175499 1364.218830 11.770663 -2566.736804 0.00000057 up 2.37405884e-05 P1 (1) liquid liquid liquid 3.27749328e-05 1.47062439e-05 Both original halves agree 11300 RESOLVED
1375/4 -5.202092 0.175426 1363.645560 11.735951 -2192.040275 0.00000002 up 2.21669839e-05 P1 (1) liquid liquid liquid 1.41821126e-05 3.01518551e-05 Both original halves agree 11400 RESOLVED
1500/1 -5.179286 0.194594 1512.648630 11.942601 -77.955623 -0.00000006 down 2.16857887e-07 P1 (1) solid solid solid 2.28217770e-06 0.00000000e+00 Both original halves agree 31100 RESOLVED
1500/2 -5.181954 0.194619 1512.840245 11.939432 2255.331596 -0.00000017 down 2.15294765e-05 P1 (1) liquid liquid liquid 1.71222787e-05 2.59366743e-05 Both original halves agree 21200 RESOLVED
1500/3 -5.181872 0.193686 1505.587035 11.957313 -373.837738 0.00000041 up 1.19330312e-05 P1 (1) liquid liquid liquid 9.40483849e-06 1.44612240e-05 Both original halves agree 11300 RESOLVED
1500/4 -5.181773 0.193854 1506.897905 11.969515 -471.708680 -0.00000032 down 2.08246115e-05 P1 (1) liquid liquid liquid 2.32780094e-05 1.83712136e-05 Both original halves agree 11400 RESOLVED
1625/1 -5.153589 0.208430 1620.201620 12.233260 -2210.153520 0.00000016 up 1.81572190e-05 P1 (1) liquid liquid liquid 1.93377286e-05 1.69767094e-05 Both original halves agree 11100 RESOLVED
1625/2 -5.153038 0.210360 1635.199815 12.182097 -463.918366 0.00000017 up 1.63526235e-05 P1 (1) liquid liquid liquid 1.84571917e-05 1.42480552e-05 Both original halves agree 31200 RESOLVED
1625/3 -5.150865 0.209419 1627.890120 12.343794 -2420.037064 0.00000020 up 1.61389847e-05 P1 (1) liquid liquid liquid 2.21423774e-05 1.01355920e-05 Both original halves agree 21300 RESOLVED
1625/4 -5.148888 0.206216 1602.991380 12.137469 3512.199911 0.00000077 up 3.29180963e-05 P1 (1) liquid liquid liquid 3.14879836e-05 3.43482090e-05 Both original halves agree 11400 RESOLVED
1750/1 -5.133671 0.224070 1741.777955 12.510763 -674.325150 0.00000006 up 2.07296487e-05 P1 (1) liquid liquid liquid 2.91944886e-05 1.22648087e-05 Both original halves agree 31100 RESOLVED
2000/1 -5.083785 0.257081 1998.381880 13.017270 1024.839539 0.00000112 up 2.93370456e-05 P1 (1) liquid liquid liquid 1.91938431e-05 3.94802480e-05 Both original halves agree 21100 RESOLVED
500/1 -5.379983 0.064511 501.470575 10.541092 -1535.127152 -0.00000004 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 15}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/c886027a-755d-4367-86c4-4e60db911ed1/Li8SiO6/Dir_lammps/cost_table.out
Collected 63 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 63
Total wall time = 5:19:45
Total seconds = 19185
Total GPU hours = 5.33
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1242.0697948539205
STD_LMP = 64.92534411086078
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.25549514
PBE_energy_eV_per_atom = -5.26094201
N_solid_PBE = 5
SEM_lammps_solid_PBE = 6.98937697e-03 eV/atom
SEM_PBE_solid = 7.21890319e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.23346270
PBE_energy_eV_per_atom = -5.23981695
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 2.41774090e-03 eV/atom
SEM_PBE_liquid = 2.44152604e-03 eV/atom
DH_LMP_raw_PBE = 0.02203244 eV/atom
DH_LMP_PBE = 0.02203244 eV/atom
DH_PBE = 0.02112505 eV/atom
STD_DH_LMP_PBE = 7.39573266e-03 eV/atom
STD_DH_PBE = 7.62060448e-03 eV/atom
COV_DH_PBE_LMP = 5.62398018e-05 (eV/atom)^2
Cp_solid_PBE = 2.46760952e-04 eV/atom/K
Cp_liquid_PBE = 2.46760952e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.02112505 eV/atom
MT_PBE = 1190.91601077 K
STD_PBE = 74.15121837 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1242.0697948539205
STD_LMP = 64.92534411086078
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.25549514
R2SCAN_energy_eV_per_atom = -6.29102323
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 6.98937697e-03 eV/atom
SEM_R2SCAN_solid = 7.97292035e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.23346270
R2SCAN_energy_eV_per_atom = -6.26774586
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 2.41774090e-03 eV/atom
SEM_R2SCAN_liquid = 3.03109413e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.02203244 eV/atom
DH_LMP_R2SCAN = 0.02203244 eV/atom
DH_R2SCAN = 0.02327737 eV/atom
STD_DH_LMP_R2SCAN = 7.39573266e-03 eV/atom
STD_DH_R2SCAN = 8.52965360e-03 eV/atom
COV_DH_R2SCAN_LMP = 6.29497793e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.46760952e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.46760952e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.02327737 eV/atom
MT_R2SCAN = 1312.25210942 K
STD_R2SCAN = 85.02590399 K
=== DFT corrections end ===
Li8 Si1 O6 1.0 5.0011828300000003 0.0216321500000000 3.7264698900000002 1.8825175300000001 4.6334052600000000 3.7264678700000000 0.0319895500000000 0.0216350300000000 6.2367765000000004 Li Si 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 Si 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
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