Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0702113 ± 0.0158 eV/atom
6.77436 ± 1.52 kJ/mol of atoms
|
5.6766e-05 ± 1.29e-05
eV/(atom K)
5.47709 ± 1.24 J/(mol of atoms K)
|
| PBE |
0.0715796 ± 0.0157 eV/atom
6.90638 ± 1.51 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
5.47709 ± 1.24 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.0702113 ± 0.0158 eV/atom
6.77436 ± 1.52 kJ/mol of atoms
|
5.6766e-05 ± 1.29e-05
eV/(atom K)
5.47709 ± 1.24 J/(mol of atoms K)
|
| R2SCAN |
0.0859324 ± 0.0189 eV/atom
8.29121 ± 1.82 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
5.47709 ± 1.24 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) |
48.241 J/(mol of atoms K)
0.000499983 eV/(atom K)
|
48.241 J/(mol of atoms K)
0.000499983 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
48.241 J/(mol of atoms K)
0.000499983 eV/(atom K)
|
48.241 J/(mol of atoms K)
0.000499983 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] |
|---|---|---|
| 11.6002 ± 0.142 | 12.4093 ± 0.11 | 0.809088 ± 0.144 |
=======================================================================================================
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/b276599c-8fb4-4e49-a9c7-460e97507203/Li8PbO6/Dir_lammps
['Li', 'Pb', 'O']
elements: ['Li', 'Pb', '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 = 18488.94242
Pressure trial 2: scale=1.01
Pressure = -2018.54707
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=1.01
Pressure = 44942.0391
Pressure trial 2: scale=1.02
Pressure = 32879.4169
Pressure trial 3: scale=1.03
Pressure = 16414.93553
Pressure trial 4: scale=1.04
Pressure = 6049.96776
Pressure trial 5: scale=1.05
Pressure = -6330.184324
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 = 24487.3969
Pressure trial 2: scale=1.06
Pressure = 17444.74412
Pressure trial 3: scale=1.07
Pressure = 7987.52033
Pressure trial 4: scale=1.08
Pressure = 1206.137556
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 5206.7705755457509
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=1.05
Pressure = 11962.399708
Pressure trial 2: scale=1.06
Pressure = 3092.08126
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 2, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1017.1957800000000 5220.1325907943146
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
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 = 2304.844655
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
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: 1145.8156420000000 4992.0148724842284
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 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 1250.0000000000000 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=1.05
Pressure = 1075.452046
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=1.05
Pressure = 6552.95569
Pressure trial 2: scale=1.06
Pressure = -2585.676492
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 = -6109.723654
Pressure trial 2: scale=1.0550000000000002
Pressure = 44.34712
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
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=1.06
Pressure = -3527.936635
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 9 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2, 'unresolved': 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: 1242.0239985280000 4450.8249751361063
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0.5 1.5 2
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
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=1.06
Pressure = -369.821104
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.06
Pressure = 8578.09394
Pressure trial 2: scale=1.07
Pressure = -2889.387385
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, 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 = -2350.24285
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
1250, 1250, 4
Adaptive temp step = 100
1250 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1243.7137953599999 4277.0493086330353
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1.5 2.5 4
1375 0 1 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 1375.0000000000000 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=1.08
Pressure = -4007.37477
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=1.08
Pressure = -5996.41241
Pressure trial 2: scale=1.0750000000000002
Pressure = -4714.286586
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 = -2060.06541
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
1375, 1375, 4
Adaptive temp step = 100
1375 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': 7, 'liquid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1236.8545723498871 34.633402689534954
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1.5 2.5 4
1375 0 4 4
1500 0 1 1
current fit
1 1236.8545723498871 34.633402689534954
possibilities:
current fit
0 1236.8545723498871 34.633402689534954
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 -4.757856 0.129939 1010.062743 10.901624 421.757213 -0.00000311 down 0.00000000e+00 P1 (1) solid solid solid 9.62639220e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
1125/1 -4.741098 0.146836 1141.410055 11.194533 -2473.562555 -0.00000249 down 5.38940350e-07 P1 (1) solid solid solid 7.21061527e-08 8.45338220e-07 Both original halves agree 11100 RESOLVED
1125/2 -4.715312 0.143296 1113.893560 11.385158 -3484.675874 -0.00000002 down 1.26252647e-07 P1 (1) solid solid solid 0.00000000e+00 5.77824964e-07 Both original halves agree 11200 RESOLVED
1125/3 -4.749956 0.146214 1136.570910 11.010221 -3033.380195 -0.00000638 down 1.63952206e-07 P1 (1) solid solid solid 2.46574731e-08 3.03246938e-07 Both original halves agree 11300 RESOLVED
1125/4 -4.723353 0.146820 1141.282175 11.433414 -9714.703080 -0.00000393 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
1250/1 -4.650501 0.162955 1266.705795 12.386392 -968.654962 0.00000052 up 2.51070769e-05 P1 (1) liquid liquid liquid 2.26495117e-05 2.00855982e-05 Both original halves agree 51100 RESOLVED
1250/2 -4.662641 0.161151 1252.680770 12.273767 -2625.208425 0.00000010 up 6.64119630e-06 P1 (1) unresolved unresolved unresolved 5.29325097e-06 7.98914163e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
1250/3 -4.676191 0.160650 1248.789430 11.948871 -5434.517688 -0.00000138 down 0.00000000e+00 P1 (1) solid solid solid 8.41915084e-07 0.00000000e+00 Both original halves agree 11300 RESOLVED
1250/4 -4.639447 0.160186 1245.182120 12.344699 5794.497879 0.00000420 up 2.21115569e-05 P1 (1) liquid liquid liquid 2.40682045e-05 2.01549092e-05 Both original halves agree 11400 RESOLVED
1375/1 -4.626777 0.177406 1379.038565 12.672375 -701.697911 -0.00000003 down 2.20409352e-05 P1 (1) liquid liquid liquid 3.15228666e-05 1.25590038e-05 Both original halves agree 51100 RESOLVED
1375/2 -4.613820 0.177121 1376.822535 12.658894 1203.370415 0.00000106 up 2.12427833e-05 P1 (1) liquid liquid liquid 2.25444609e-05 1.99411056e-05 Both original halves agree 11200 RESOLVED
1375/3 -4.607967 0.176699 1373.541310 12.876772 -678.011027 0.00000119 up 1.56997654e-05 P1 (1) liquid liquid liquid 1.96560968e-05 1.17434340e-05 Both original halves agree 21300 RESOLVED
1375/4 -4.610966 0.178415 1386.881560 12.784188 1668.495909 0.00000118 up 1.84054197e-05 P1 (1) liquid liquid liquid 2.20906788e-05 1.47201606e-05 Both original halves agree 21400 RESOLVED
1500/1 -4.591466 0.191357 1487.486655 12.783755 2098.790120 0.00000261 up 4.20073183e-05 P1 (1) liquid liquid liquid 4.89779172e-05 3.50367194e-05 Both original halves agree 11100 RESOLVED
500/1 -4.897991 0.063976 497.306326 9.886825 -112.604853 -0.00000007 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 15 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/b276599c-8fb4-4e49-a9c7-460e97507203/Li8PbO6/Dir_lammps/cost_table.out
Collected 43 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 43
Total wall time = 2:49:02
Total seconds = 10142
Total GPU hours = 2.82
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1236.8545723498871
STD_LMP = 34.633402689534954
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.72016258
PBE_energy_eV_per_atom = -4.71441009
N_solid_PBE = 5
SEM_lammps_solid_PBE = 1.44804105e-02 eV/atom
SEM_PBE_solid = 1.44137009e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.64995127
PBE_energy_eV_per_atom = -4.64283046
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 6.31632918e-03 eV/atom
SEM_PBE_liquid = 6.19877220e-03 eV/atom
DH_LMP_raw_PBE = 0.07021131 eV/atom
DH_LMP_PBE = 0.07021131 eV/atom
DH_PBE = 0.07157963 eV/atom
STD_DH_LMP_PBE = 1.57980474e-02 eV/atom
STD_DH_PBE = 1.56901100e-02 eV/atom
COV_DH_PBE_LMP = 2.47551747e-04 (eV/atom)^2
Cp_solid_PBE = 4.99982952e-04 eV/atom/K
Cp_liquid_PBE = 4.99982952e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.07157963 eV/atom
MT_PBE = 1260.95905317 K
STD_PBE = 38.77726388 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1236.8545723498871
STD_LMP = 34.633402689534954
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.72016258
R2SCAN_energy_eV_per_atom = -9.01811193
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 1.44804105e-02 eV/atom
SEM_R2SCAN_solid = 1.72019748e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.64995127
R2SCAN_energy_eV_per_atom = -8.93217958
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 6.31632918e-03 eV/atom
SEM_R2SCAN_liquid = 7.78805808e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.07021131 eV/atom
DH_LMP_R2SCAN = 0.07021131 eV/atom
DH_R2SCAN = 0.08593235 eV/atom
STD_DH_LMP_R2SCAN = 1.57980474e-02 eV/atom
STD_DH_R2SCAN = 1.88828437e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.97766407e-04 (eV/atom)^2
Cp_solid_R2SCAN = 4.99982952e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.99982952e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.08593235 eV/atom
MT_R2SCAN = 1513.79910208 K
STD_R2SCAN = 47.69495463 K
=== DFT corrections end ===
Li8 Pb1 O6 1.0 5.0011828300000003 0.0216321500000000 3.7264698900000002 1.8825175300000001 4.6334052600000000 3.7264678700000000 0.0319895500000000 0.0216350300000000 6.2367765000000004 Li Pb 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 Pb 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.