Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.078442 ± 0.0238 eV/atom
7.5685 ± 2.29 kJ/mol of atoms
|
3.57019e-05 ± 1.1e-05
eV/(atom K)
3.44471 ± 1.06 J/(mol of atoms K)
|
| PBE |
0.0770937 ± 0.0233 eV/atom
7.43841 ± 2.25 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
3.44471 ± 1.06 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.078442 ± 0.0238 eV/atom
7.5685 ± 2.29 kJ/mol of atoms
|
3.57019e-05 ± 1.1e-05
eV/(atom K)
3.44471 ± 1.06 J/(mol of atoms K)
|
| R2SCAN |
0.0857321 ± 0.0255 eV/atom
8.27189 ± 2.46 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
3.44471 ± 1.06 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) |
24.5329 J/(mol of atoms K)
0.000254265 eV/(atom K)
|
24.5329 J/(mol of atoms K)
0.000254265 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
24.5329 J/(mol of atoms K)
0.000254265 eV/(atom K)
|
24.5329 J/(mol of atoms K)
0.000254265 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] |
|---|---|---|
| 14.1715 ± 0.319 | 14.4576 ± 0.172 | 0.286019 ± 0.376 |
=======================================================================================================
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 -10.182880190000001
0.0000000000000000 11.939735320000000 0.0000000000000000
9.5018812399999995 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.183 11.940 9.502 90.000 90.000 90.000
In UNIT-cell, number of atoms: 8 4 16 total: 28
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10524231725716666
0.0000000000000000 8.3753950418391690E-002 -0.0000000000000000
-9.8204042602999531E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 16 64 total: 112
POSCAR_STRCT atoms = 112
Accepted radius = 11 with 112 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/d0476509-4f8f-4f4f-b229-4b774f713585/Mg8Si4O16/Dir_lammps
['Mg', 'Si', 'O']
elements: ['Mg', 'Si', 'O']
counts: [32, 16, 64]
solid atom IDs: 1:112
liquid atom IDs: 113:224
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 = 29116.8419
Pressure trial 2: scale=1.01
Pressure = -1632.678025
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 = 17671.0141
Pressure trial 2: scale=1.02
Pressure = -11942.785227
Pressure trial 3: scale=1.0150000000000001
Pressure = 2815.3581
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=1.0150000000000001
Pressure = 51730.9323
Pressure trial 2: scale=1.0250000000000001
Pressure = 42335.4677
Pressure trial 3: scale=1.0350000000000001
Pressure = 9365.451868
Pressure trial 4: scale=1.0450000000000002
Pressure = 2489.69602
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=1.0450000000000002
Pressure = 23893.2604
Pressure trial 2: scale=1.0550000000000002
Pressure = 7802.97797
Pressure trial 3: scale=1.0650000000000002
Pressure = 327.85612
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 6626.6585953504928
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=1.0650000000000002
Pressure = 27007.4887
Pressure trial 2: scale=1.0750000000000002
Pressure = 15372.2268
Pressure trial 3: scale=1.0850000000000002
Pressure = 1884.873168
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 10761.276741756423
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=1.0650000000000002
Pressure = 16032.3205
Pressure trial 2: scale=1.0750000000000002
Pressure = 14346.2734
Pressure trial 3: scale=1.0850000000000002
Pressure = -1184.252445
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 10877.763273464721
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=1.0650000000000002
Pressure = 3466.40085
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=1.0650000000000002
Pressure = -3551.50775
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=1.0650000000000002
Pressure = 6992.58728
Pressure trial 2: scale=1.0750000000000002
Pressure = -7763.28265
Pressure trial 3: scale=1.0700000000000003
Pressure = -3279.367623
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=1.0850000000000002
Pressure = 2002.525436
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=1.0850000000000002
Pressure = -3390.04854
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0850000000000002
Pressure = -4120.80701
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': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2197.1388039117833 107.70171083390662
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 2197.1388039117833 107.70171083390662
possibilities:
current fit
0 2197.1388039117833 107.70171083390662
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 -6.719118 0.128388 997.705581 11.162893 -1127.277820 -0.00000062 down 5.31694644e-09 P1 (1) solid solid solid 0.00000000e+00 4.76206049e-09 Both original halves agree 11100 RESOLVED
1500/1 -6.557883 0.194241 1509.453935 12.126004 -2274.358040 -0.00000414 down 2.47281017e-07 P1 (1) solid solid solid 0.00000000e+00 4.24160297e-07 Both original halves agree 11100 RESOLVED
2000/1 -6.387566 0.258125 2005.899710 13.857583 2980.480815 0.00000001 up 3.18744700e-06 P1 (1) solid solid solid 2.45687634e-06 2.28826452e-06 Both original halves agree 81100 RESOLVED
2000/2 -6.385955 0.257113 1998.030790 13.927085 3363.937095 0.00000002 up 5.08779459e-07 P1 (1) solid solid solid 0.00000000e+00 1.09238628e-06 Both original halves agree 61200 RESOLVED
2000/3 -6.393809 0.258013 2005.026230 13.915164 -1570.780997 0.00000039 up 0.00000000e+00 P1 (1) solid solid solid 4.88268050e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED
2000/4 -6.391859 0.256138 1990.459585 13.774049 1121.873348 0.00000096 up 1.87903795e-06 P1 (1) solid solid solid 2.51489145e-06 1.24318445e-06 Both original halves agree 11400 RESOLVED
2400/1 -6.280910 0.307291 2387.966375 14.136822 791.603326 0.00000135 up 1.29934172e-05 P1 (1) liquid liquid liquid 1.07081824e-05 1.52786520e-05 Both original halves agree 11100 RESOLVED
2400/2 -6.268314 0.305644 2375.170095 14.510133 -3619.527475 0.00000189 up 1.95868490e-05 P1 (1) liquid liquid liquid 1.59895245e-05 1.99543711e-05 Both original halves agree 21200 RESOLVED
2400/3 -6.282267 0.307226 2387.460545 14.517069 5229.502060 0.00000129 up 1.30306069e-05 P1 (1) liquid liquid liquid 1.03738421e-05 1.56873716e-05 Both original halves agree 21300 RESOLVED
2400/4 -6.292719 0.306391 2380.973970 14.511585 -3441.352413 0.00000009 up 1.80879754e-05 P1 (1) liquid liquid liquid 2.12146269e-05 1.49613240e-05 Both original halves agree 21400 RESOLVED
2800/1 -6.212615 0.362533 2817.252940 14.342665 6135.198164 0.00000681 up 2.12372610e-05 P1 (1) liquid liquid liquid 2.82086281e-05 1.42658938e-05 Both original halves agree 11100 RESOLVED
500/1 -6.789130 0.063968 497.097001 10.951367 -1727.740641 0.00000035 up 0.00000000e+00 Pnma (62) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/d0476509-4f8f-4f4f-b229-4b774f713585/Mg8Si4O16/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 38
Total wall time = 2:26:48
Total seconds = 8808
Total GPU hours = 2.45
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2197.1388039117833
STD_LMP = 107.70171083390662
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.38104048
PBE_energy_eV_per_atom = -6.39125893
N_solid_PBE = 3
SEM_lammps_solid_PBE = 1.07425312e-02 eV/atom
SEM_PBE_solid = 1.01194799e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.30259848
PBE_energy_eV_per_atom = -6.31416524
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 2.12200997e-02 eV/atom
SEM_PBE_liquid = 2.09834067e-02 eV/atom
DH_LMP_raw_PBE = 0.07844199 eV/atom
DH_LMP_PBE = 0.07844199 eV/atom
DH_PBE = 0.07709369 eV/atom
STD_DH_LMP_PBE = 2.37843354e-02 eV/atom
STD_DH_PBE = 2.32960776e-02 eV/atom
COV_DH_PBE_LMP = 5.53903698e-04 (eV/atom)^2
Cp_solid_PBE = 2.54265346e-04 eV/atom/K
Cp_liquid_PBE = 2.54265346e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.07709369 eV/atom
MT_PBE = 2159.37314338 K
STD_PBE = 107.16252414 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2197.1388039117833
STD_LMP = 107.70171083390662
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.38104048
R2SCAN_energy_eV_per_atom = -8.41253553
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 1.07425312e-02 eV/atom
SEM_R2SCAN_solid = 1.02483814e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.30259848
R2SCAN_energy_eV_per_atom = -8.32680344
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 2.12200997e-02 eV/atom
SEM_R2SCAN_liquid = 2.33531890e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.07844199 eV/atom
DH_LMP_R2SCAN = 0.07844199 eV/atom
DH_R2SCAN = 0.08573208 eV/atom
STD_DH_LMP_R2SCAN = 2.37843354e-02 eV/atom
STD_DH_R2SCAN = 2.55029559e-02 eV/atom
COV_DH_R2SCAN_LMP = 6.04433148e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.54265346e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.54265346e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.08573208 eV/atom
MT_R2SCAN = 2401.33224773 K
STD_R2SCAN = 133.08509144 K
=== DFT corrections end ===
Mg8 Si4 O16 1.0 4.7509406199999997 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 5.9698676600000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.1828801900000006 Mg Si O 8 4 16 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Mg 0.5000000000000000 0.0000000000000000 0.5000000000000000 Mg -0.0000000000000000 0.5000000000000000 0.0000000000000000 Mg 0.5000000000000000 0.5000000000000000 0.5000000000000000 Mg 0.0082762400000000 0.7500000000000000 0.7228947600000000 Mg 0.5082762400000000 0.2500000000000000 0.7771052400000000 Mg 0.9917237600000000 0.2500000000000000 0.2771052400000000 Mg 0.4917237600000000 0.7500000000000000 0.2228947600000000 Mg 0.9263299500000000 0.7500000000000000 0.4061421500000000 Si 0.4263299500000000 0.2500000000000000 0.0938578500000000 Si 0.0736700500000000 0.2500000000000000 0.5938578500000000 Si 0.5736700500000000 0.7500000000000000 0.9061421500000000 Si 0.2768225700000000 0.4677415800000000 0.1630602100000000 O 0.7768225700000000 0.5322584200000000 0.3369397900000000 O 0.7231774300000000 0.9677415800000000 0.8369397900000000 O 0.2231774300000000 0.0322584200000000 0.6630602100000000 O 0.7231774300000000 0.5322584200000000 0.8369397900000000 O 0.2231774300000000 0.4677415800000000 0.6630602100000000 O 0.2768225700000000 0.0322584200000000 0.1630602100000000 O 0.7768225700000000 0.9677415800000000 0.3369397900000000 O 0.7782718300000000 0.7500000000000000 0.5535723600000000 O 0.2782718300000000 0.2500000000000000 0.9464276400000000 O 0.2217281700000000 0.2500000000000000 0.4464276400000000 O 0.7217281700000000 0.7500000000000000 0.0535723600000000 O 0.2665518100000000 0.7500000000000000 0.4085037000000000 O 0.7665518099999999 0.2500000000000000 0.0914963000000000 O 0.7334481900000001 0.2500000000000000 0.5914963000000000 O 0.2334481900000000 0.7500000000000000 0.9085037000000000 O
No output files have been received yet.