Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.626196 ± 0.102 eV/atom
60.4188 ± 9.84 kJ/mol of atoms
|
0.000164876 ± 2.72e-05
eV/(atom K)
15.9081 ± 2.63 J/(mol of atoms K)
|
| PBE |
0.572842 ± 0.0977 eV/atom
55.2708 ± 9.43 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
15.9081 ± 2.63 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.626196 ± 0.102 eV/atom
60.4188 ± 9.84 kJ/mol of atoms
|
0.000164876 ± 2.72e-05
eV/(atom K)
15.9081 ± 2.63 J/(mol of atoms K)
|
| R2SCAN |
0.635221 ± 0.109 eV/atom
61.2895 ± 10.5 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
15.9081 ± 2.63 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] |
|---|---|---|
| 15.1716 ± 0.166 | 16.4951 ± 0.386 | 1.32345 ± 0.414 |
=======================================================================================================
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:
-4.6932192081019997 2.3466096040510003 11.733048020255000
-9.3864384162039993 2.3466096040509998 -2.3466096040509998
-2.3466096040509998 -9.3864384162039993 2.3466096040509998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.853 9.956 9.956 93.185 82.583 80.088
In UNIT-cell, number of atoms: 4 12 16 total: 32
Inverse Matrix is:
-1.3317085187946257E-002 -9.3219596315623807E-002 -2.6634170375892514E-002
2.2195141979910429E-002 1.3317085187946257E-002 -9.7658624711605885E-002
7.5463482731695466E-002 -3.9951255563838772E-002 8.8780567919641753E-003
In SUPER-cell, number of atoms: 12 36 48 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/a3b5de9e-e3a5-4308-9382-f48ef5e847ed/Hf4Zr12C16/Dir_lammps
['Hf', 'Zr', 'C']
elements: ['Hf', 'Zr', 'C']
counts: [12, 36, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -4605.99602
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=1.0
Pressure = 15671.8099
Pressure trial 2: scale=1.01
Pressure = -39130.2583
Pressure trial 3: scale=1.0050000000000001
Pressure = -12245.87149
Pressure trial 4: scale=1.0000000000000002
Pressure = 15672.0059
Pressure trial 5: scale=1.0025000000000002
Pressure = 1600.865872
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=1.0025000000000002
Pressure = 35042.0835
Pressure trial 2: scale=1.0125000000000002
Pressure = -12760.93888
Pressure trial 3: scale=1.0075000000000003
Pressure = 14407.50505
Pressure trial 4: scale=1.0100000000000002
Pressure = -2903.21458
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=1.0100000000000002
Pressure = 87586.7197
Pressure trial 2: scale=1.0200000000000002
Pressure = 34373.84057
Pressure trial 3: scale=1.0300000000000002
Pressure = 8617.64683
Pressure trial 4: scale=1.0400000000000003
Pressure = -28439.2101
Pressure trial 5: scale=1.0350000000000004
Pressure = -8023.43164
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 6621.2247569140400
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=1.0350000000000004
Pressure = 21248.7884
Pressure trial 2: scale=1.0450000000000004
Pressure = 569.808636
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 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': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9730.7229088423646
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0450000000000004
Pressure = 34101.3231
Pressure trial 2: scale=1.0550000000000004
Pressure = -7035.12134
Pressure trial 3: scale=1.0500000000000005
Pressure = 6762.27521
Pressure trial 4: scale=1.0525000000000004
Pressure = 1678.84192
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 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': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12761.455912219115
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0525000000000004
Pressure = 31813.8076
Pressure trial 2: scale=1.0625000000000004
Pressure = -2802.37024
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, '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: 3690.3093469999999 17724.421112715820
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0625000000000004
Pressure = -8049.316592
Pressure trial 2: scale=1.0575000000000006
Pressure = 4655.841445
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17722.272370311111
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0525000000000004
Pressure = 6340.58552
Pressure trial 2: scale=1.0625000000000004
Pressure = -16969.15352
Pressure trial 3: scale=1.0575000000000006
Pressure = -12263.94902
Pressure trial 4: scale=1.0525000000000007
Pressure = 8689.37212
Pressure trial 5: scale=1.0550000000000006
Pressure = -10778.47358
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0550000000000006
Pressure = -3868.284036
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0550000000000006
Pressure = -3910.52373
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0575000000000006
Pressure = 10053.28212
Pressure trial 2: scale=1.0675000000000006
Pressure = -14173.55867
Pressure trial 3: scale=1.0625000000000007
Pressure = -3067.059893
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0625000000000007
Pressure = -4647.84851
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0625000000000007
Pressure = 432.25276
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.9814957139583 105.31839833142047
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
current fit
1 3797.9814957139583 105.31839833142047
possibilities:
current fit
0 3797.9814957139583 105.31839833142047
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 -9.761287 0.127524 991.730180 13.336989 900.904187 -0.00000008 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.678852 0.194657 1513.813065 13.546606 -1666.535717 -0.00000022 down 4.33077085e-09 P1 (1) solid solid solid 3.13312334e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -9.534619 0.260719 2027.572945 13.771025 22960.039400 -0.00002332 down 2.46240980e-08 P1 (1) solid solid solid 6.33887190e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -9.391659 0.361806 2813.710175 14.386484 -14318.562045 -0.00004969 down 1.31109019e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -9.280946 0.460319 3579.827800 14.588371 -5153.600690 -0.00002282 down 0.00000000e+00 P1 (1) solid solid solid 1.14193812e-09 0.00000000e+00 Both original halves agree 21100 RESOLVED
3600/2 -8.874871 0.451253 3509.324390 15.590326 9989.735343 0.00000657 up 2.25565692e-08 P1 (1) solid solid solid 6.00551106e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED
3600/3 -9.129429 0.469170 3648.661305 15.098102 -14912.170705 -0.00001094 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED
3600/4 -9.156744 0.468803 3645.804170 15.107665 -23271.102215 -0.00001917 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED
4000/1 -8.575660 0.497461 3868.675290 16.355131 7431.825805 0.00003243 up 4.49300718e-05 P1 (1) liquid liquid liquid 3.27903442e-05 3.97597175e-05 Both original halves agree 11100 RESOLVED
4000/2 -8.552977 0.513032 3989.771815 16.344871 16793.229385 0.00003261 up 4.61057889e-05 P1 (1) liquid liquid liquid 3.31305842e-05 5.90809936e-05 Both original halves agree 11200 RESOLVED
4000/3 -8.520943 0.517702 4026.088405 16.360685 19381.579740 0.00004434 up 6.01429170e-05 P1 (1) liquid liquid liquid 5.48334172e-05 6.54524169e-05 Both original halves agree 11300 RESOLVED
4000/4 -8.467502 0.511757 3979.854665 17.201809 -4120.195083 0.00002141 up 5.78645813e-05 P1 (1) liquid liquid liquid 5.74503601e-05 3.52340353e-05 Both original halves agree 21400 RESOLVED
4400/1 -8.431650 0.556376 4326.845795 16.705309 25596.833715 0.00003759 up 1.27178908e-04 P1 (1) liquid liquid liquid 1.42553129e-04 8.41061957e-05 Both original halves agree 11100 RESOLVED
500/1 -9.827271 0.063091 490.646918 13.178569 1554.110389 0.00000052 up 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 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/a3b5de9e-e3a5-4308-9382-f48ef5e847ed/Hf4Zr12C16/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 51
Total wall time = 1:59:27
Total seconds = 7167
Total GPU hours = 1.99
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.9814957139583
STD_LMP = 105.31839833142047
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.11863281
PBE_energy_eV_per_atom = -9.54444507
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.00203925e-01 eV/atom
SEM_PBE_solid = 9.59227148e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.49243659
PBE_energy_eV_per_atom = -8.97160315
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.88186445e-02 eV/atom
SEM_PBE_liquid = 1.87736230e-02 eV/atom
DH_LMP_raw_PBE = 0.62619622 eV/atom
DH_LMP_PBE = 0.62619622 eV/atom
DH_PBE = 0.57284192 eV/atom
STD_DH_LMP_PBE = 1.01955716e-01 eV/atom
STD_DH_PBE = 9.77426015e-02 eV/atom
COV_DH_PBE_LMP = 9.96391790e-03 (eV/atom)^2
DH_raw_PBE = 0.57284192 eV/atom
MT_PBE = 3474.37899534 K
STD_PBE = 100.59585286 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.9814957139583
STD_LMP = 105.31839833142047
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.11863281
R2SCAN_energy_eV_per_atom = -19.74612487
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 1.00203925e-01 eV/atom
SEM_R2SCAN_solid = 1.07075529e-01 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.49243659
R2SCAN_energy_eV_per_atom = -19.11090388
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.88186445e-02 eV/atom
SEM_R2SCAN_liquid = 2.09194070e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.62619622 eV/atom
DH_LMP_R2SCAN = 0.62619622 eV/atom
DH_R2SCAN = 0.63522099 eV/atom
STD_DH_LMP_R2SCAN = 1.01955716e-01 eV/atom
STD_DH_R2SCAN = 1.09099910e-01 eV/atom
COV_DH_R2SCAN_LMP = 1.11212748e-02 (eV/atom)^2
DH_raw_R2SCAN = 0.63522099 eV/atom
MT_R2SCAN = 3852.71813980 K
STD_R2SCAN = 112.93453516 K
=== DFT corrections end ===
HfZr3C4 ATAT rocksalt B1 SQS; 25% Hf, 75% Zr, full C 1.0 2.346609604051 2.346609604051 -4.693219208102 0.000000000000 -7.039828812153 -2.346609604051 -9.386438416204 2.346609604051 -2.346609604051 Hf Zr C 4 12 16 Direct 0.000000000000 0.750000000000 0.250000000000 0.250000000000 0.187500000000 0.312500000000 0.250000000000 0.937500000000 0.562500000000 0.000000000000 0.500000000000 0.500000000000 0.750000000000 0.312500000000 0.187500000000 0.000000000000 0.000000000000 0.000000000000 0.750000000000 0.562500000000 0.937500000000 0.750000000000 0.812500000000 0.687500000000 0.500000000000 0.625000000000 0.375000000000 0.500000000000 0.875000000000 0.125000000000 0.250000000000 0.437500000000 0.062500000000 0.250000000000 0.687500000000 0.812500000000 0.000000000000 0.250000000000 0.750000000000 0.750000000000 0.062500000000 0.437500000000 0.500000000000 0.125000000000 0.875000000000 0.500000000000 0.375000000000 0.625000000000 0.125000000000 0.218750000000 0.531250000000 0.875000000000 0.781250000000 0.468750000000 0.125000000000 0.468750000000 0.281250000000 0.875000000000 0.031250000000 0.218750000000 0.875000000000 0.281250000000 0.968750000000 0.625000000000 0.093750000000 0.656250000000 0.375000000000 0.656250000000 0.593750000000 0.625000000000 0.343750000000 0.406250000000 0.375000000000 0.906250000000 0.343750000000 0.375000000000 0.156250000000 0.093750000000 0.125000000000 0.718750000000 0.031250000000 0.375000000000 0.406250000000 0.843750000000 0.125000000000 0.968750000000 0.781250000000 0.875000000000 0.531250000000 0.718750000000 0.625000000000 0.593750000000 0.156250000000 0.625000000000 0.843750000000 0.906250000000
No output files have been received yet.