Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.796552 ± 0.0487 eV/atom
76.8555 ± 4.7 kJ/mol of atoms
|
0.00020973 ± 1.41e-05
eV/(atom K)
20.2359 ± 1.36 J/(mol of atoms K)
|
| PBE |
0.746072 ± 0.047 eV/atom
71.985 ± 4.53 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
20.2359 ± 1.36 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.796552 ± 0.0487 eV/atom
76.8555 ± 4.7 kJ/mol of atoms
|
0.00020973 ± 1.41e-05
eV/(atom K)
20.2359 ± 1.36 J/(mol of atoms K)
|
| R2SCAN |
0.816935 ± 0.0517 eV/atom
78.8223 ± 4.99 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
20.2359 ± 1.36 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] |
|---|---|---|
| 14.5202 ± 0.167 | 17.5686 ± 0.65 | 3.04841 ± 0.676 |
=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-11.903833039999999 0.0000000000000000 5.6112551800000006
3.9679130800000006 -9.8698962600000009 8.4171277300000007
3.9679130800000006 9.8698962600000009 8.4171277300000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.160 13.565 13.565 93.372 90.001 90.001
In UNIT-cell, number of atoms: 2 1 1 total: 4
Inverse Matrix is:
-6.8733097729638731E-002 2.2910365806750186E-002 2.2910365806750186E-002
0.0000000000000000 -5.0659093756270139E-002 5.0659093756270139E-002
3.2401427928711243E-002 4.8602524871962607E-002 4.8602524871962607E-002
In SUPER-cell, number of atoms: 96 48 48 total: 192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/686c4df9-c09a-4977-bda8-f84ca19c2f37/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [96, 48, 48]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 ...
Pressure trial 1: scale=1.0
Pressure = -4072.892453
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=1.0
Pressure = 19491.5618
Pressure trial 2: scale=1.01
Pressure = -36380.4746
Pressure trial 3: scale=1.0050000000000001
Pressure = -8617.26779
Pressure trial 4: scale=1.0000000000000002
Pressure = 19491.6293
Pressure trial 5: scale=1.0025000000000002
Pressure = 5239.45852
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0025000000000002
Pressure = 32937.3272
Pressure trial 2: scale=1.0125000000000002
Pressure = -21825.4716
Pressure trial 3: scale=1.0075000000000003
Pressure = 3747.324155
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0075000000000003
Pressure = 84561.4119
Pressure trial 2: scale=1.0175000000000003
Pressure = 32775.9737
Pressure trial 3: scale=1.0275000000000003
Pressure = -4013.511392
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 6627.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6650.4151055402417
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 ...
Pressure trial 1: scale=1.0275000000000003
Pressure = 70298.6208
Pressure trial 2: scale=1.0375000000000003
Pressure = 35800.6371
Pressure trial 3: scale=1.0475000000000003
Pressure = -1090.639311
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9742.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9730.5804930118575
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
Start running job (temp, id) 3600 1000 ...
Pressure trial 1: scale=1.0475000000000003
Pressure = 37091.9052
Pressure trial 2: scale=1.0575000000000003
Pressure = 7634.24942
Pressure trial 3: scale=1.0675000000000003
Pressure = -17299.582309
Pressure trial 4: scale=1.0625000000000004
Pressure = -12080.50373
Pressure trial 5: scale=1.0575000000000006
Pressure = 11672.96673
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12747.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12739.410148458601
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
Start running job (temp, id) 4400 1000 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = 30153.2949
Pressure trial 2: scale=1.0675000000000006
Pressure = 12371.355298
Pressure trial 3: scale=1.0775000000000006
Pressure = -4103.67974
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17709.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17703.482822744405
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
Start running job (temp, id) 4000 1000 ...
Pressure trial 1: scale=1.0775000000000006
Pressure = -14015.319895
Pressure trial 2: scale=1.0725000000000007
Pressure = -2931.817921
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17755.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17736.959589811842
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
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = 720.50447
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = 1800.422939
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = 12444.9967
Pressure trial 2: scale=1.0675000000000006
Pressure = -12541.5551
Pressure trial 3: scale=1.0625000000000007
Pressure = -74.90466
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0725000000000007
Pressure = -12336.53491
Pressure trial 2: scale=1.0675000000000008
Pressure = 994.39604
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0675000000000008
Pressure = 930.897952
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0675000000000008
Pressure = -4794.85657
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.18 K
Uncertainty = 105.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.5099728688533 105.45370104743218
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 3798.5099728688533 105.45370104743218
possibilities:
current fit
0 3798.5099728688533 105.45370104743218
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 -9.829702 0.128072 993.391572 13.083736 -279.286880 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.760349 0.192188 1490.713540 13.251100 2624.071058 0.00000041 up 1.62835942e-08 P1 (1) solid solid solid 3.03531262e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -9.639511 0.256826 1992.079810 13.408660 22987.068600 -0.00000560 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -9.480117 0.358495 2780.676040 13.836366 17678.183480 -0.00002788 down 8.71359104e-08 P1 (1) solid solid solid 1.77621016e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -9.172244 0.473969 3676.358890 15.125066 -30959.015300 -0.00002779 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/2 -9.365593 0.471382 3656.288225 14.195149 15957.684300 -0.00002735 down 0.00000000e+00 P1 (1) solid solid solid 1.86732113e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED
3600/3 -9.315095 0.465585 3611.329795 14.375774 6905.404260 -0.00002285 down 0.00000000e+00 P1 (1) solid solid solid 7.05504468e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED
3600/4 -9.388119 0.468248 3631.983400 14.173250 8543.759432 -0.00002989 down 9.36454970e-08 P1 (1) solid solid solid 3.97603011e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED
4000/1 -8.632167 0.509307 3950.456815 16.407941 29985.717800 0.00003631 up 7.26160956e-05 P1 (1) liquid liquid liquid 5.11138343e-05 9.41183568e-05 Both original halves agree 11100 RESOLVED
4000/2 -8.534707 0.508543 3944.534480 17.723414 1013.156964 0.00002370 up 1.39691829e-04 P1 (1) liquid liquid liquid 1.23131420e-04 1.56252239e-04 Both original halves agree 21200 RESOLVED
4000/3 -8.526403 0.509994 3955.784905 17.663932 3998.400679 0.00002624 up 1.43934634e-04 P1 (1) liquid liquid liquid 1.31755221e-04 1.56114048e-04 Both original halves agree 21300 RESOLVED
4000/4 -8.511190 0.512370 3974.216960 18.021440 -5553.216823 0.00001430 up 1.48598536e-04 P1 (1) liquid liquid liquid 1.30932665e-04 1.66264407e-04 Both original halves agree 31400 RESOLVED
4400/1 -8.511209 0.572132 4437.760165 17.226942 21147.056035 0.00001455 up 1.15704737e-04 P1 (1) liquid liquid liquid 1.37997928e-04 9.34115468e-05 Both original halves agree 11100 RESOLVED
500/1 -9.896962 0.064696 501.819179 12.909673 1593.124168 -0.00000019 down 0.00000000e+00 C2 (5) 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 (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.99 K
Uncertainty = 105.53 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/686c4df9-c09a-4977-bda8-f84ca19c2f37/Zr2CN/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 48
Total wall time = 2:33:05
Total seconds = 9185
Total GPU hours = 2.55
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.9891077447437
STD_LMP = 105.53188757691292
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.32763509
PBE_energy_eV_per_atom = -9.43195624
N_solid_PBE = 4
SEM_lammps_solid_PBE = 4.18690354e-02 eV/atom
SEM_PBE_solid = 4.09101634e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.53108353
PBE_energy_eV_per_atom = -8.68588403
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 2.48101205e-02 eV/atom
SEM_PBE_liquid = 2.30400632e-02 eV/atom
DH_LMP_raw_PBE = 0.79655156 eV/atom
DH_LMP_PBE = 0.79655156 eV/atom
DH_PBE = 0.74607221 eV/atom
STD_DH_LMP_PBE = 4.86678354e-02 eV/atom
STD_DH_PBE = 4.69519540e-02 eV/atom
COV_DH_PBE_LMP = 2.28029655e-03 (eV/atom)^2
DH_raw_PBE = 0.74607221 eV/atom
MT_PBE = 3557.30158936 K
STD_PBE = 100.07572691 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.9891077447437
STD_LMP = 105.53188757691292
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.32763509
R2SCAN_energy_eV_per_atom = -17.08119251
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 4.18690354e-02 eV/atom
SEM_R2SCAN_solid = 4.47607240e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.53108353
R2SCAN_energy_eV_per_atom = -16.26425724
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 2.48101205e-02 eV/atom
SEM_R2SCAN_liquid = 2.58298744e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.79655156 eV/atom
DH_LMP_R2SCAN = 0.79655156 eV/atom
DH_R2SCAN = 0.81693527 eV/atom
STD_DH_LMP_R2SCAN = 4.86678354e-02 eV/atom
STD_DH_R2SCAN = 5.16788625e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.51283049e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.81693527 eV/atom
MT_R2SCAN = 3895.17944582 K
STD_R2SCAN = 109.04535369 K
=== DFT corrections end ===
Zr2 C1 N1 1.0 5.4559156599999996 -1.6449827100000001 0.0000612400000000 5.4559156599999996 1.6449827100000001 0.0000612400000000 4.9599148000000000 0.0000000000000000 2.8057500700000002 Zr C N 2 1 1 direct 0.2509327400000000 0.2509327400000000 0.2509327400000000 Zr 0.7490672600000000 0.7490672600000000 0.7490672600000000 Zr -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.