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:
0.0000000000000000 0.0000000000000000 -11.382023999999999
0.0000000000000000 11.382023999999999 0.0000000000000000
11.382023999999999 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.382 11.382 11.382 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.7857836180981530E-002
0.0000000000000000 8.7857836180981530E-002 -0.0000000000000000
-8.7857836180981530E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 64 64 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
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/data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps
['Al', 'Fe']
elements: ['Al', 'Fe']
counts: [64, 64]
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 = 13776.523100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -20470.839400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4199.430540
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 26016.181300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -6836.034440
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 8452.453710
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 525.980111
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 37047.462400
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 8832.561910
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -15717.000280
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -3673.086120
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 = 22576.288700
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 876.067540
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 = 6627.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6636.9933974404057
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 42988.822800
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 20385.306800
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 8414.320440
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = -8781.877473
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = -2948.110130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10807.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.287862617806
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 21246.241900
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 1909.187608
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10882.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10881.203469111078
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 2911.006810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 1329.388510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -3340.614399
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3180.204321
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 4293.527370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 847.741682
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2373.13 K
Uncertainty = 9564.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9603.9873744983033
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 6496.183830
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -4622.184660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -743.673050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -11197.271696
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -3399.643600
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2319.27 K
Uncertainty = 112.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2319.6485184782605 112.64046996731929
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
current fit
1 2319.6485184782605 112.64046996731929
possibilities:
current fit
0 2319.6485184782605 112.64046996731929
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 -6.281120 0.129525 1005.979760 12.496833 -142.800374 -0.00000082 down 1.950e-08 P1 (1)
1500/1 -6.192376 0.193691 1504.333655 13.008115 -211.403749 0.00000013 up 3.220e-08 P1 (1)
2000/1 -6.078787 0.257424 1999.331355 13.768469 -5781.478834 0.00000384 up 3.940e-08
2000/2 -6.079075 0.257396 1999.112100 13.774623 -6061.515060 0.00000408 up 1.000e-07 P1 (1)
2000/3 -6.079745 0.259256 2013.553385 13.779512 -5940.489335 0.00000306 up 4.870e-08 P1 (1)
2000/4 -6.078571 0.258598 2008.444170 13.759095 -3848.943931 0.00000424 up 1.160e-07 P1 (1)
2400/1 -5.924369 0.303529 2357.411490 14.466866 14322.903275 0.00001788 up 1.150e-05 P1 (1)
2400/2 -5.934545 0.297678 2311.969780 14.416448 13152.458399 0.00001738 up 7.420e-06 P1 (1)
2400/3 -5.885028 0.299025 2322.426465 14.538148 27418.606390 0.00002670 up 2.300e-05 P1 (1)
2400/4 -5.948570 0.305162 2370.097410 14.457214 4407.677941 0.00001269 up 2.050e-06 P1 (1)
2800/1 -5.693234 0.358765 2786.407380 16.233489 1643.627127 0.00001770 up 1.190e-04 P1 (1)
2800/2 -5.680367 0.355085 2757.831195 16.319340 966.492478 0.00001455 up 1.400e-04 P1 (1)
2800/3 -5.677849 0.356673 2770.165370 16.360254 108.752702 0.00001464 up 1.600e-04 P1 (1)
2800/4 -5.681118 0.353296 2743.935265 16.260536 3260.204165 0.00001729 up 1.450e-04 P1 (1)
500/1 -6.355247 0.064463 500.661651 12.107365 842.687808 -0.00000005 down 4.150e-10 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2318.39 K
Uncertainty = 112.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 46
Total wall time = 11:21:56
Total seconds = 40916
Total GPU hours = 11.37
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2318.38876413511
STD_LMP = 112.15953559155814
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.04236438
PBE_energy_eV_per_atom = -5.94397100
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.88500495
PBE_energy_eV_per_atom = -5.78691668
DH_LMP_raw_PBE = 0.15735943 eV/atom
DH_LMP_PBE = 0.05309655 eV/atom
DH_PBE = 0.05279145 eV/atom
Cp_solid_PBE = 2.17214322e-04 eV/atom/K
Cp_liquid_PBE = 5.33336589e-04 eV/atom/K
Cp_avg_PBE = 3.25821484e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.15705432 eV/atom
MT_PBE = 2305.06679655 K
Al1 Fe1 1.0 2.8455059999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8455059999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8455059999999999 Al Fe 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Al 0.5000000000000000 0.5000000000000000 0.5000000000000000 Fe
No output files have been received yet.