Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.811756 ± 0.0279 eV/atom
78.3226 ± 2.69 kJ/mol of atoms
|
0.000238813 ± 1.12e-05
eV/(atom K)
23.042 ± 1.08 J/(mol of atoms K)
|
| PBE |
0.782096 ± 0.0269 eV/atom
75.4607 ± 2.6 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
23.042 ± 1.08 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.811756 ± 0.0279 eV/atom
78.3226 ± 2.69 kJ/mol of atoms
|
0.000238813 ± 1.12e-05
eV/(atom K)
23.042 ± 1.08 J/(mol of atoms K)
|
| R2SCAN |
0.811372 ± 0.0279 eV/atom
78.2855 ± 2.7 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
23.042 ± 1.08 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 -10.657164180000001
-7.9188089700000006 8.2294698799999999 0.0000000000000000
7.9188180300000006 8.2294699300000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.657 11.421 11.421 87.796 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002
0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002
-9.3833592418203687E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/bf289e3e-de05-4927-92eb-5abd95130bac/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = -1757.0143
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 = 22087.6409
Pressure trial 2: scale=1.01
Pressure = -38177.7883
Pressure trial 3: scale=1.0050000000000001
Pressure = -8490.76288
Pressure trial 4: scale=1.0000000000000002
Pressure = 22087.5424
Pressure trial 5: scale=1.0025000000000002
Pressure = 6452.9694
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 = 41147.5992
Pressure trial 2: scale=1.0125000000000002
Pressure = -18993.17535
Pressure trial 3: scale=1.0075000000000003
Pressure = 9514.39041
Pressure trial 4: scale=1.0100000000000002
Pressure = -3994.826381
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 = 129438.499
Pressure trial 2: scale=1.0200000000000002
Pressure = 52029.2645
Pressure trial 3: scale=1.0300000000000002
Pressure = 14906.72301
Pressure trial 4: scale=1.0400000000000003
Pressure = -27269.75175
Pressure trial 5: scale=1.0350000000000004
Pressure = 5663.21149
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 6619.1509960958092
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 = 55730.80253
Pressure trial 2: scale=1.0450000000000004
Pressure = 11002.03197
Pressure trial 3: scale=1.0550000000000004
Pressure = -16491.90402
Pressure trial 4: scale=1.0500000000000005
Pressure = 6900.6581
Pressure trial 5: scale=1.0525000000000004
Pressure = -6152.99179
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 9735.8962644155654
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
Adapti = 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=1.0525000000000004
Pressure = 23523.9183
Pressure trial 2: scale=1.0625000000000004
Pressure = -3671.121556
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, '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: 2891.4451080000003 14275.036083962814
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0525000000000004
Pressure = 10590.560459
Pressure trial 2: scale=1.0625000000000004
Pressure = -21243.965557
Pressure trial 3: scale=1.0575000000000006
Pressure = -8249.15915
Pressure trial 4: scale=1.0525000000000007
Pressure = 6492.54643
Pressure trial 5: scale=1.0550000000000006
Pressure = 6921.2917
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13770.151661861191
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0550000000000006
Pressure = 9810.94266
Pressure trial 2: scale=1.0650000000000006
Pressure = -24944.48333
Pressure trial 3: scale=1.0600000000000007
Pressure = -14924.1175
Pressure trial 4: scale=1.0550000000000008
Pressure = 4047.71768
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0550000000000008
Pressure = -187.125648
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0550000000000008
Pressure = 6152.393981
Pressure trial 2: scale=1.0650000000000008
Pressure = -17658.961188
Pressure trial 3: scale=1.060000000000001
Pressure = -11608.99249
Pressure trial 4: scale=1.055000000000001
Pressure = 10645.03739
Pressure trial 5: scale=1.057500000000001
Pressure = 2522.15373
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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=1.0625000000000004
Pressure = 6065.57869
Pressure trial 2: scale=1.0725000000000005
Pressure = -30169.3319
Pressure trial 3: scale=1.0675000000000006
Pressure = -13974.896791
Pressure trial 4: scale=1.0625000000000007
Pressure = 1718.78231
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0625000000000007
Pressure = 6163.36381
Pressure trial 2: scale=1.0725000000000007
Pressure = -16414.066671
Pressure trial 3: scale=1.0675000000000008
Pressure = -16936.01129
Pressure trial 4: scale=1.0625000000000009
Pressure = -2425.2861
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0625000000000009
Pressure = -310.21466
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3399.1226634188010 107.74759422251040
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3399.1226634188010 107.74759422251040
possibilities:
current fit
0 3399.1226634188010 107.74759422251040
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 -8.156463 0.129684 1007.005142 10.588947 3354.957948 -0.00000070 down 0.00000000e+00 P6/mmm (191) solid solid solid 6.90886621e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -8.086753 0.195427 1517.506405 10.751719 -950.769160 0.00000013 up 0.00000000e+00 P6/mmm (191) solid solid solid 4.20596462e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -7.950424 0.257801 2001.846315 10.791676 45089.465650 -0.00001237 down 0.00000000e+00 P1 (1) solid solid solid 1.18115711e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -7.800623 0.360643 2800.423985 11.249934 8054.425808 -0.00001958 down 1.41106138e-07 P1 (1) solid solid solid 0.00000000e+00 2.97317434e-07 Both original halves agree 21100 RESOLVED
3200/1 -7.721604 0.412590 3203.798370 11.618360 -20871.042960 -0.00002438 down 4.11285992e-07 solid solid solid 1.55415227e-07 6.67156757e-07 Both original halves agree 21100 RESOLVED
3200/2 -7.787950 0.413699 3212.411145 11.202994 30991.389450 -0.00001815 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31200 RESOLVED
3200/3 -7.742633 0.417277 3240.195285 11.385080 13325.171903 -0.00002556 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED
3200/4 -7.709061 0.413839 3213.500870 11.395537 18582.637340 -0.00001659 down 6.86843214e-08 P1 (1) solid solid solid 1.75292752e-08 1.19839368e-07 Both original halves agree 31400 RESOLVED
3600/1 -6.971858 0.460378 3574.876775 13.376483 18091.645260 0.00001897 up 8.56715691e-05 P1 (1) liquid liquid liquid 7.76493641e-05 9.36937741e-05 Both original halves agree 21100 RESOLVED
3600/2 -6.928770 0.465218 3612.463275 13.926009 -6602.068584 0.00001487 up 8.64774700e-05 P1 (1) liquid liquid liquid 9.34508810e-05 7.95040590e-05 Both original halves agree 31200 RESOLVED
3600/3 -6.932665 0.462417 3590.711215 13.910764 -5697.412917 0.00002196 up 8.88586092e-05 P1 (1) liquid liquid liquid 1.06950240e-04 7.07669779e-05 Both original halves agree 21300 RESOLVED
3600/4 -6.911388 0.464093 3603.724130 14.073107 -10088.002270 0.00002224 up 9.24521323e-05 P1 (1) liquid liquid liquid 7.09334292e-05 1.13970835e-04 Both original halves agree 21400 RESOLVED
500/1 -8.222181 0.063777 495.232905 10.467044 1255.425215 0.00000012 up 0.00000000e+00 P6/mmm (191) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/bf289e3e-de05-4927-92eb-5abd95130bac/ZrB2/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 59
Total wall time = 2:57:58
Total seconds = 10678
Total GPU hours = 2.97
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3399.122663418801
STD_LMP = 107.7475942225104
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.75277139
PBE_energy_eV_per_atom = -7.79213177
N_solid_PBE = 4
SEM_lammps_solid_PBE = 2.21758191e-02 eV/atom
SEM_PBE_solid = 2.07535037e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.94101519
PBE_energy_eV_per_atom = -7.01003623
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.69028520e-02 eV/atom
SEM_PBE_liquid = 1.71225527e-02 eV/atom
DH_LMP_raw_PBE = 0.81175620 eV/atom
DH_LMP_PBE = 0.81175620 eV/atom
DH_PBE = 0.78209553 eV/atom
STD_DH_LMP_PBE = 2.78832093e-02 eV/atom
STD_DH_PBE = 2.69051989e-02 eV/atom
COV_DH_PBE_LMP = 7.48946046e-04 (eV/atom)^2
DH_raw_PBE = 0.78209553 eV/atom
MT_PBE = 3274.92249884 K
STD_PBE = 104.01515096 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3399.122663418801
STD_LMP = 107.7475942225104
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.75277139
R2SCAN_energy_eV_per_atom = -13.00078480
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 2.21758191e-02 eV/atom
SEM_R2SCAN_solid = 2.16173233e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.94101519
R2SCAN_energy_eV_per_atom = -12.18941315
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.69028520e-02 eV/atom
SEM_R2SCAN_liquid = 1.77028506e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.81175620 eV/atom
DH_LMP_R2SCAN = 0.81175620 eV/atom
DH_R2SCAN = 0.81137165 eV/atom
STD_DH_LMP_R2SCAN = 2.78832093e-02 eV/atom
STD_DH_R2SCAN = 2.79410019e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.77336272e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.81137165 eV/atom
MT_R2SCAN = 3397.51239750 K
STD_R2SCAN = 107.98112877 K
=== DFT corrections end ===
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.