Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-11.407832180000000 -1.6449827100000001 2.8055663500000003
0.99200171999999931 -9.8698962600000009 -5.6113776600000005
3.9679130799999989 -6.5799308400000003 8.4171277300000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.862 11.397 11.397 80.406 94.593 94.592
In UNIT-cell, number of atoms: 2 1 1 total: 4
Inverse Matrix is:
-7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002
-2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002
2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002
In SUPER-cell, number of atoms: 60 30 30 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
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/projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -9015.317440
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20338.167800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5488.056208
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9015.317440
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1893.708883
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 26079.611700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31462.582800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -2957.840434
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 22563.033100
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -28713.585500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5471.335130
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 22563.033100
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 8092.035990
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 84084.971200
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 32546.798740
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = -4052.883162
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
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 = 6603.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6639.9357276207029
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 ...
Using closest available scale or default: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 63069.630600
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = 42448.781000
New scale = 1.04875
==============================
Iteration 3
Current scale = 1.04875
Pressure = 3427.679772
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
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 = 9755.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.1262935554441
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 ...
Using closest available scale or default: 1.04875
==============================
Iteration 1
Current scale = 1.04875
Pressure = 50699.817300
New scale = 1.05875
==============================
Iteration 2
Current scale = 1.05875
Pressure = 26124.363000
New scale = 1.06875
==============================
Iteration 3
Current scale = 1.06875
Pressure = -9871.646500
Step reduced to 0.005
New scale = 1.0637500000000002
==============================
Iteration 4
Current scale = 1.0637500000000002
Pressure = 8169.892845
Step reduced to 0.0025
New scale = 1.0662500000000001
==============================
Iteration 5
Current scale = 1.0662500000000001
Pressure = 3302.362025
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14280.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14290.402126389490
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
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = -22438.605530
Step reduced to 0.005
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = -6789.874450
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = 1355.802740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13777.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13795.060482616040
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
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 1294.535136
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 974.293160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 7546.711980
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = -16059.420020
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = -9947.437433
New scale = 1.0562500000000006
==============================
Iteration 4
Current scale = 1.0562500000000006
Pressure = 12967.366897
Step reduced to 0.0025
New scale = 1.0587500000000005
==============================
Iteration 5
Current scale = 1.0587500000000005
Pressure = -6125.075489
Step reduced to 0.00125
New scale = 1.0575000000000006
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = 2387.795420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = 2456.843414
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = -746.606259
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3430.46 K
Uncertainty = 226.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3429.7511740896975 228.22310847382880
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 3 3
=== 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
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
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = 5766.750330
New scale = 1.0762500000000002
==============================
Iteration 2
Current scale = 1.0762500000000002
Pressure = -23017.245420
Step reduced to 0.005
New scale = 1.0712500000000003
==============================
Iteration 3
Current scale = 1.0712500000000003
Pressure = -11738.099790
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = -5672.750038
New scale = 1.0612500000000005
==============================
Iteration 5
Current scale = 1.0612500000000005
Pressure = 14239.571670
Step reduced to 0.0025
New scale = 1.0637500000000004
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.09 K
Uncertainty = 107.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.7251097517637 108.03377023989290
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 3398.7251097517637 108.03377023989290
possibilities:
current fit
0 3398.7251097517637 108.03377023989290
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 -9.834215 0.127597 991.260145 12.988636 -1068.357847 0.00000035 up 4.680e-09
1500/1 -9.763880 0.190733 1481.745085 13.183127 -419.945678 0.00000065 up 5.370e-09
2000/1 -9.616262 0.259795 2018.274260 13.469382 13585.044285 -0.00000761 down 1.780e-07
2800/1 -9.491096 0.369055 2867.081385 13.868860 10132.484170 -0.00003128 down 8.860e-08
3200/1 -9.407498 0.419593 3259.691545 14.162847 4485.035591 -0.00003083 down 1.610e-07
3200/2 -9.361342 0.416135 3232.827535 14.532072 -24133.300925 -0.00003701 down 1.760e-07
3200/3 -9.368849 0.416263 3233.821465 14.473193 -21358.769355 -0.00003610 down 1.900e-07
3200/4 -9.387841 0.421906 3277.660755 14.454616 -23520.787510 -0.00003942 down 1.290e-07
3600/1 -8.904924 0.459176 3567.206180 15.971870 5808.781343 0.00000850 up 2.900e-05
3600/2 -8.836346 0.453220 3520.931310 16.060344 16857.639882 0.00002303 up 3.950e-05
3600/3 -8.964226 0.467403 3631.117370 15.805657 -3045.018114 0.00000207 up 7.910e-06
3600/4 -9.009462 0.463159 3598.144210 15.739882 -11097.840062 -0.00000436 down 1.460e-05
500/1 -9.900396 0.064457 500.744116 12.780761 1443.653794 -0.00000006 down 1.970e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.39 K
Uncertainty = 107.86 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 54
Total wall time = 38:09:41
Total seconds = 137381
Total GPU hours = 38.16
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3399.393130876529
STD_LMP = 107.86048202206968
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.38881604
PBE_energy_eV_per_atom = -9.44481979
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.91891510
PBE_energy_eV_per_atom = -8.97320403
DH_LMP_raw_PBE = 0.46990094 eV/atom
DH_LMP_PBE = 0.39430667 eV/atom
DH_PBE = 0.39602150 eV/atom
Cp_solid_PBE = 1.88985669e-04 eV/atom/K
Cp_liquid_PBE = 1.88985669e-04 eV/atom/K
Cp_avg_PBE = 1.88985669e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.47161577 eV/atom
MT_PBE = 3414.17700433 K
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.