Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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 -10.569342870000000
0.0000000000000000 10.569345869999999 0.0000000000000000
10.568803800000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.569 10.569 10.569 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 3 total: 4
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002
0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000
-9.4613261420291125E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 27 81 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 8864.377400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -38691.191300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -16194.922580
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8864.331460
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -3880.121346
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 28471.951700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -19797.279200
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 4321.145862
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 87815.144800
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 39518.500100
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -45.808760
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 39565.463500
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 10140.298350
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -30010.449000
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = -10306.818897
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = -792.995570
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7257.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7262.9958755755360
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -18630.870760
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -935.248904
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7257.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7289.8521667311834
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 4841.566116
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7015.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 6999.6790871232815
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 5297.395991
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -35683.012500
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -4467.448800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -10738.640520
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 18299.913890
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 5720.397720
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -11041.625290
Step reduced to 0.00125
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -2595.893155
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 3935.585785
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 2833.117640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 4847.195438
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -890.662033
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1759.70 K
Uncertainty = 6140.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1759.7047339999999 6129.1882886990061
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -6874.834564
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 2651.950577
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1746.65 K
Uncertainty = 4976.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1746.6549628695639 4981.6811323952907
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2 2 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 6053.914497
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -16595.630460
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -7146.825310
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = 4810.571772
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 12567.426100
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -17890.907200
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = 147.696904
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -4088.081509
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1749.78 K
Uncertainty = 35.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1749.9450790296823 35.879074799482318
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
current fit
1 1749.9450790296823 35.879074799482318
possibilities:
current fit
0 1749.9450790296823 35.879074799482318
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
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ -----------
1000/1 -5.573245 0.128009 994.929913 11.649329 1244.433741 0.00000022 up 1.690e-08 P1 (1)
1500/1 -5.485983 0.191651 1489.570610 11.748223 28284.904650 -0.00000656 down 2.400e-08 P1 (1)
1625/1 -5.453617 0.208837 1623.148550 12.004907 5147.754799 -0.00001471 down 9.090e-08 P1 (1)
1625/2 -5.467163 0.206877 1607.911770 11.811833 29091.990400 -0.00000886 down 3.480e-08 P1 (1)
1625/3 -5.473525 0.210339 1634.819855 11.809933 26594.869600 -0.00000530 down 6.980e-08 P1 (1)
1625/4 -5.446454 0.209602 1629.092275 11.934362 21196.785600 -0.00000792 down 8.140e-07 P1 (1)
1750/1 -5.347249 0.223268 1735.312265 12.412218 7554.375562 -0.00000211 down 5.070e-06 P1 (1)
1750/2 -5.432640 0.224849 1747.596070 12.051059 9652.374185 -0.00001733 down 2.090e-07 P1 (1)
1750/3 -5.310229 0.226058 1756.994135 12.600119 3830.533455 -0.00000119 down 9.460e-06 P1 (1)
1750/4 -5.434518 0.227683 1769.626645 12.071664 4852.009275 -0.00001657 down 1.080e-07 P1 (1)
1875/1 -5.241709 0.239326 1860.121800 12.961852 -10594.936685 0.00000570 up 2.320e-05 P1 (1)
1875/2 -5.237920 0.241081 1873.758050 12.915380 -3155.084606 0.00000849 up 3.130e-05 P1 (1)
1875/3 -5.232861 0.240262 1867.394345 12.944020 -3796.758755 0.00000319 up 3.220e-05 P1 (1)
1875/4 -5.267775 0.237722 1847.654140 12.697882 9753.632435 0.00000488 up 2.400e-05 P1 (1)
2000/1 -5.198546 0.256582 1994.237045 13.137969 -9363.736064 0.00000595 up 4.050e-05 P1 (1)
500/1 -5.641426 0.064478 501.139739 11.412615 2564.312032 -0.00000009 down 6.050e-09 Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1749.82 K
Uncertainty = 35.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b95656ad-1001-488c-b2a1-38073fe54e7d/AlNi3/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 57
Total wall time = 9:58:23
Total seconds = 35903
Total GPU hours = 9.97
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1749.8178619475775
STD_LMP = 35.64379008445564
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.45370162
PBE_energy_eV_per_atom = -5.22951521
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.26577199
PBE_energy_eV_per_atom = -5.05338642
DH_LMP_raw_PBE = 0.18792963 eV/atom
DH_LMP_PBE = 0.14701909 eV/atom
DH_PBE = 0.13521825 eV/atom
Cp_solid_PBE = 1.63642178e-04 eV/atom/K
Cp_liquid_PBE = 5.07310185e-04 eV/atom/K
Cp_avg_PBE = 2.45463267e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.17612879 eV/atom
MT_PBE = 1609.36459173 K
Al1 Ni3 1.0 3.5229346000000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.5231152899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5231142900000001 Al Ni 1 3 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.0000000000000000 0.5000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.0000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.5000000000000000 0.0000000000000000 Ni
No output files have been received yet.