Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.11062 ± 0.0173 eV/atom
10.6733 ± 1.66 kJ/mol of atoms
|
5.03474e-05 ± 8.23e-06
eV/(atom K)
4.85778 ± 0.794 J/(mol of atoms K)
|
| PBE |
0.116394 ± 0.0185 eV/atom
11.2303 ± 1.79 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
4.85778 ± 0.794 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.11062 ± 0.0173 eV/atom
10.6733 ± 1.66 kJ/mol of atoms
|
5.03474e-05 ± 8.23e-06
eV/(atom K)
4.85778 ± 0.794 J/(mol of atoms K)
|
| R2SCAN |
0.124231 ± 0.0202 eV/atom
11.9865 ± 1.95 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
4.85778 ± 0.794 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] |
|---|---|---|
| — | — | — |
=======================================================================================================
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 -10.144488000000001
0.0000000000000000 9.1620240000000006 0.0000000000000000
11.643280000000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.144 9.162 11.643 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 2 2 8 total: 14
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002
0.0000000000000000 0.10914618865875050 -0.0000000000000000
-9.8575699434017769E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 8 8 8 32 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
solid atom IDs: 1:56
liquid atom IDs: 57:112
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1777.754916
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4334.504293
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 13807.008101
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8377.234450
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -112.142390
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3922.372498
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6607.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.4515857658180
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
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 24321.273520
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 12230.964583
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 3157.504760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10804.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10803.556988954555
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
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6759.019810
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 3979.578038
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10863.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10851.616876802993
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
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8557.361797
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -1068.220037
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3288.205730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2646.935400
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3652.797164
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2209.130755
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3618.135470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.57 K
Uncertainty = 107.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.4137290175413 107.59135666888453
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.4137290175413 107.59135666888453
possibilities:
current fit
0 2197.4137290175413 107.59135666888453
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
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -7.721955 0.127941 998.709710 19.549187 -4877.747069 0.00000082 up 4.870e-08 P1 (1)
1500/1 -7.617405 0.191924 1498.162410 19.974334 3877.329348 -0.00000147 down 5.490e-08 P1 (1)
2000/1 -7.479916 0.256712 2003.901685 21.574418 51.475368 0.00000168 up 2.130e-06 P1 (1)
2000/2 -7.496904 0.255984 1998.217375 20.877639 -3346.632556 -0.00000183 down 4.900e-07 P1 (1)
2000/3 -7.474122 0.256499 2002.239980 21.471245 -3651.181405 0.00000120 up 1.170e-06 P1 (1)
2000/4 -7.490257 0.255799 1996.772240 21.555427 -786.088820 0.00000162 up 3.040e-07 P1 (1)
2400/1 -7.389628 0.311746 2433.498570 21.883278 6876.426100 -0.00000072 down 1.490e-05 P1 (1)
2400/2 -7.364962 0.310268 2421.966140 21.933183 8927.558959 0.00000201 up 1.120e-05 P1 (1)
2400/3 -7.360415 0.313442 2446.738735 22.161764 9850.256690 0.00000700 up 1.220e-05 P1 (1)
2400/4 -7.421119 0.313197 2444.823795 21.652194 2498.850090 -0.00000026 down 7.520e-06 P1 (1)
2800/1 -7.248167 0.350948 2739.508395 22.353926 8192.411370 0.00000623 up 4.000e-05 P1 (1)
500/1 -7.782309 0.064236 501.426274 19.263286 30.288697 0.00000033 up 7.710e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.14 K
Uncertainty = 107.53 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 30 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 30
Total wall time = 2:11:49
Total seconds = 7909
Total GPU hours = 2.20
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.144391594243
STD_LMP = 107.53035207765839
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.48063058
PBE_energy_eV_per_atom = -7.05619975
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.15741080e-02 eV/atom
SEM_PBE_solid = 1.31999884e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.37001011
PBE_energy_eV_per_atom = -6.93980582
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.27960955e-02 eV/atom
SEM_PBE_liquid = 1.29707533e-02 eV/atom
DH_LMP_raw_PBE = 0.11062047 eV/atom
DH_LMP_PBE = 0.11062047 eV/atom
DH_PBE = 0.11639393 eV/atom
STD_DH_LMP_PBE = 1.72539861e-02 eV/atom
STD_DH_PBE = 1.85062188e-02 eV/atom
COV_DH_PBE_LMP = 3.09852411e-04 (eV/atom)^2
DH_raw_PBE = 0.11639393 eV/atom
MT_PBE = 2311.81689113 K
STD_PBE = 143.86878799 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2197.144391594243
STD_LMP = 107.53035207765839
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.48063058
R2SCAN_energy_eV_per_atom = -12.44754050
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 1.15741080e-02 eV/atom
SEM_R2SCAN_solid = 1.54195576e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.37001011
R2SCAN_energy_eV_per_atom = -12.32330966
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.27960955e-02 eV/atom
SEM_R2SCAN_liquid = 1.30619871e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.11062047 eV/atom
DH_LMP_R2SCAN = 0.11062047 eV/atom
DH_R2SCAN = 0.12423084 eV/atom
STD_DH_LMP_R2SCAN = 1.72539861e-02 eV/atom
STD_DH_R2SCAN = 2.02083711e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.39419692e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.12423084 eV/atom
MT_R2SCAN = 2467.47372411 K
STD_R2SCAN = 151.84438042 K
=== DFT corrections end ===
Cs2 Ti2 Al2 O8 1.0 -2.9108200000000002 4.5810120000000003 5.0722440000000004 2.9108200000000002 -4.5810120000000003 5.0722440000000004 2.9108200000000002 4.5810120000000003 -5.0722440000000004 Cs Ti Al O 2 2 2 8 direct 0.4515070000000000 0.9515070000000000 0.5000000000000000 Cs 0.0483340000000000 0.0483340000000000 0.0000000000000000 Cs 0.4693010000000000 0.6685470000000000 0.8007530000000000 Ti 0.8677940000000000 0.6685470000000000 0.1992470000000000 Ti 0.6426880000000000 0.3307850000000000 0.3119030000000000 Al 0.0188820000000000 0.3307850000000000 0.6880970000000000 Al 0.0192810000000000 0.4965650000000000 0.0120170000000000 O 0.0192810000000000 0.0072630000000000 0.5227150000000000 O 0.4845480000000000 0.4965650000000000 0.4772850000000000 O 0.4845480000000000 0.0072630000000000 0.9879829999999999 O 0.7477040000000000 0.4967630000000000 0.2509400000000000 O 0.2458230000000000 0.4967630000000000 0.7490599999999999 O 0.8249260000000000 0.3249260000000000 0.5000000000000000 O 0.6753860000000000 0.6753860000000000 0.0000000000000000 O
No output files have been received yet.