Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.673993 ± 0.0104 eV/atom
65.0304 ± 1 kJ/mol of atoms
|
0.000224847 ± 8.73e-06
eV/(atom K)
21.6945 ± 0.842 J/(mol of atoms K)
|
| PBE |
0.680652 ± 0.0111 eV/atom
65.673 ± 1.07 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.6945 ± 0.842 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.673993 ± 0.0104 eV/atom
65.0304 ± 1 kJ/mol of atoms
|
0.000224847 ± 8.73e-06
eV/(atom K)
21.6945 ± 0.842 J/(mol of atoms K)
|
| R2SCAN |
0.702303 ± 0.0109 eV/atom
67.7619 ± 1.05 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.6945 ± 0.842 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] |
|---|---|---|
| 8.72892 ± 0.046 | 9.60572 ± 0.133 | 0.876799 ± 0.111 |
=======================================================================================================
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:
-8.9626410300000003 0.0000000000000000 6.0355440199999997
4.4813205299999996 -7.7618727000000005 6.0355440199999997
4.4813205000000007 7.7618727000000005 6.0355440199999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.805 10.805 10.805 91.834 91.834 91.834
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.4382836982445411E-002 3.7191418491222705E-002 3.7191418491222705E-002
-1.4374656038427655E-010 -6.4417443929752766E-002 6.4417444073499336E-002
5.5228382433922404E-002 5.5228382433922391E-002 5.5228382433922391E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/73588742-c285-42cf-ade3-6e4c299f65be/VB2/Dir_lammps
['V', 'B']
elements: ['V', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 5751.19474
Pressure trial 2: scale=1.01
Pressure = -61356.2931
Pressure trial 3: scale=1.0050000000000001
Pressure = -28684.9457
Pressure trial 4: scale=1.0000000000000002
Pressure = 5751.179552
Pressure trial 5: scale=1.0025000000000002
Pressure = -11710.655
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=1.0025000000000002
Pressure = 19730.7144
Pressure trial 2: scale=1.0125000000000002
Pressure = -49752.6697
Pressure trial 3: scale=1.0075000000000003
Pressure = -15734.81727
Pressure trial 4: scale=1.0025000000000004
Pressure = 19730.0267
Pressure trial 5: scale=1.0050000000000003
Pressure = 1591.217585
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=1.0050000000000003
Pressure = 88426.5904
Pressure trial 2: scale=1.0150000000000003
Pressure = 39467.4841
Pressure trial 3: scale=1.0250000000000004
Pressure = -17244.578158
Pressure trial 4: scale=1.0200000000000005
Pressure = 22108.2319
Pressure trial 5: scale=1.0225000000000004
Pressure = 10860.53645
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=1.0225000000000004
Pressure = 74348.0621
Pressure trial 2: scale=1.0325000000000004
Pressure = 13533.03093
Pressure trial 3: scale=1.0425000000000004
Pressure = -28592.82005
Pressure trial 4: scale=1.0375000000000005
Pressure = -6562.88517
Pressure trial 5: scale=1.0325000000000006
Pressure = 27651.69652
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 6643.1657516967798
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=1.0325000000000006
Pressure = 80278.9687
Pressure trial 2: scale=1.0425000000000006
Pressure = 22711.2519
Pressure trial 3: scale=1.0525000000000007
Pressure = -14907.105369
Pressure trial 4: scale=1.0475000000000008
Pressure = -3118.709984
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 9777.2129741897661
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=1.0475000000000008
Pressure = 54603.0322
Pressure trial 2: scale=1.0575000000000008
Pressure = 7135.4856
Pressure trial 3: scale=1.0675000000000008
Pressure = -25461.91783
Pressure trial 4: scale=1.0625000000000009
Pressure = -13800.98708
Pressure trial 5: scale=1.057500000000001
Pressure = 14268.25824
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 14298.963811894448
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=1.0475000000000008
Pressure = 28469.7897
Pressure trial 2: scale=1.0575000000000008
Pressure = -838.557515
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14375.822136986404
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0475000000000008
Pressure = 3141.93259
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0475000000000008
Pressure = 11437.907951
Pressure trial 2: scale=1.0575000000000008
Pressure = -27643.2259
Pressure trial 3: scale=1.0525000000000009
Pressure = -17935.687994
Pressure trial 4: scale=1.047500000000001
Pressure = 13597.67375
Pressure trial 5: scale=1.050000000000001
Pressure = 469.627321
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.050000000000001
Pressure = 4826.79326
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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=1.0575000000000008
Pressure = -16155.71436
Pressure trial 2: scale=1.0525000000000009
Pressure = 11231.70438
Pressure trial 3: scale=1.0550000000000008
Pressure = -2280.85213
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 166.1344
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 2881.989073
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 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': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2997.5581380056387 106.85660138318684
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.5581380056387 106.85660138318684
possibilities:
current fit
0 2997.5581380056387 106.85660138318684
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 -8.088502 0.130077 1009.437208 8.087998 1774.863208 -0.00000038 down 0.00000000e+00 P1 (1) solid solid solid 9.96684800e-10 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -7.977529 0.191519 1486.239660 8.172788 28182.750700 -0.00000870 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -7.791783 0.260927 2024.866650 8.516704 13698.763545 -0.00001405 down 7.28434272e-07 P1 (1) solid solid solid 0.00000000e+00 1.44088228e-06 Both original halves agree 11100 RESOLVED
2800/1 -7.759999 0.358021 2778.349425 8.688815 -5684.948456 -0.00000527 down 5.84625448e-08 P1 (1) solid solid solid 0.00000000e+00 1.43034774e-07 Both original halves agree 71100 RESOLVED
2800/2 -7.748976 0.363894 2823.922500 8.679797 683.933773 -0.00000760 down 9.76655539e-08 P1 (1) solid solid solid 0.00000000e+00 1.94596472e-07 Both original halves agree 41200 RESOLVED
2800/3 -7.734369 0.360165 2794.986930 8.631313 16499.619765 -0.00001155 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED
2800/4 -7.769483 0.362180 2810.621425 8.636608 1714.982745 -0.00000719 down 0.00000000e+00 P1 (1) solid solid solid 1.11578231e-08 0.00000000e+00 Both original halves agree 51400 RESOLVED
3200/1 -7.094887 0.413818 3211.344085 9.908507 6615.915115 0.00001971 up 7.48119650e-05 P1 (1) liquid liquid liquid 8.64934721e-05 6.31304580e-05 Both original halves agree 11100 RESOLVED
3200/2 -7.115209 0.409886 3180.831115 9.721354 24553.731735 0.00003814 up 8.84512402e-05 P1 (1) liquid liquid liquid 9.31178242e-05 8.37846563e-05 Both original halves agree 11200 RESOLVED
3200/3 -7.094689 0.408963 3173.670420 9.849397 15305.997180 0.00003219 up 9.05158438e-05 P1 (1) liquid liquid liquid 6.70571663e-05 1.13974521e-04 Both original halves agree 11300 RESOLVED
3200/4 -7.101728 0.412208 3198.851035 9.786019 23363.855915 0.00003156 up 8.69640537e-05 P1 (1) liquid liquid liquid 8.36999785e-05 9.02281289e-05 Both original halves agree 11400 RESOLVED
3600/1 -6.996167 0.464288 3603.010770 10.232434 8388.794900 0.00001529 up 1.22209985e-04 P1 (1) liquid liquid liquid 1.22052646e-04 1.22367323e-04 Both original halves agree 11100 RESOLVED
500/1 -8.155710 0.063957 496.325340 7.957448 6312.091940 0.00000016 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 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/73588742-c285-42cf-ade3-6e4c299f65be/VB2/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 56
Total wall time = 4:43:06
Total seconds = 16986
Total GPU hours = 4.72
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2997.5581380056387
STD_LMP = 106.85660138318684
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.76213341
PBE_energy_eV_per_atom = -7.78759718
N_solid_PBE = 4
SEM_lammps_solid_PBE = 9.31921383e-03 eV/atom
SEM_PBE_solid = 9.64429568e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.08814059
PBE_energy_eV_per_atom = -7.10694468
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 4.56338024e-03 eV/atom
SEM_PBE_liquid = 5.40797761e-03 eV/atom
DH_LMP_raw_PBE = 0.67399282 eV/atom
DH_LMP_PBE = 0.67399282 eV/atom
DH_PBE = 0.68065250 eV/atom
STD_DH_LMP_PBE = 1.03765209e-02 eV/atom
STD_DH_PBE = 1.10570639e-02 eV/atom
COV_DH_PBE_LMP = 1.14080220e-04 (eV/atom)^2
DH_raw_PBE = 0.68065250 eV/atom
MT_PBE = 3027.17681762 K
STD_PBE = 108.06395009 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2997.5581380056387
STD_LMP = 106.85660138318684
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.76213341
R2SCAN_energy_eV_per_atom = -9.93881033
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 9.31921383e-03 eV/atom
SEM_R2SCAN_solid = 9.47373922e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.08814059
R2SCAN_energy_eV_per_atom = -9.23650758
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 4.56338024e-03 eV/atom
SEM_R2SCAN_liquid = 5.42787954e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.67399282 eV/atom
DH_LMP_R2SCAN = 0.67399282 eV/atom
DH_R2SCAN = 0.70230275 eV/atom
STD_DH_LMP_R2SCAN = 1.03765209e-02 eV/atom
STD_DH_R2SCAN = 1.09184986e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.12571472e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.70230275 eV/atom
MT_R2SCAN = 3123.46546587 K
STD_R2SCAN = 111.47997031 K
=== DFT corrections end ===
V1 B2 1.0 2.9875470100000001 0.0000000000000000 0.0000000000000000 -1.4937735100000000 2.5872909000000002 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 3.0177720099999998 V B 1 2 direct -0.0000000000000000 -0.0000000000000000 0.0000000000000000 V 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.