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:
-4.0825103700000005 6.0500836400000004 9.8369379899999991
8.9946511800000000 6.0245495199999999 1.6968588400000000
-4.0408006700000003 6.0780187200000011 -9.8369379899999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.249 10.958 12.249 97.027 106.852 82.973
In UNIT-cell, number of atoms: 12 10 total: 22
Inverse Matrix is:
-4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002
5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002
5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002
In SUPER-cell, number of atoms: 48 40 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
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/data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps
['Cu', 'Sn']
elements: ['Cu', 'Sn']
counts: [48, 40]
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 = 21661.249800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1498.343918
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 23967.021400
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 6164.080050
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -8438.593540
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -1657.402251
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 28412.797400
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 13508.966610
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 3341.478748
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 23591.045330
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 10957.900490
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 2772.485970
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7623.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7594.8648667055741
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 12260.406484
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -1310.513472
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7633.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7606.0609085055121
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4514.619130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3498.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3501.6604939743902
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1097.433259
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1123.211256
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2181.669400
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5049.400709
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -8752.692969
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -2372.700071
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -201.310523
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -203.342506
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1114.10 K
Uncertainty = 85.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1114.2764459562311 85.514933742645027
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1686.779470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 25.442490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -352.828859
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1098.80 K
Uncertainty = 36.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1098.9395085476183 35.796283144370506
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1098.9395085476183 35.796283144370506
possibilities:
current fit
0 1098.9395085476183 35.796283144370506
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 -3.915310 0.129194 1005.196792 19.863541 -437.450661 -0.00000009 down 5.920e-07 P1 (1)
1000/2 -3.910405 0.127691 993.506351 19.928601 -1316.443524 0.00000122 up 6.450e-07 P1 (1)
1000/3 -3.908179 0.128064 996.409997 19.908006 570.629272 -0.00000021 down 1.160e-06 P1 (1)
1000/4 -3.915926 0.128433 999.280180 19.835482 395.004472 0.00000013 up 1.990e-06 P1 (1)
1125/1 -3.812399 0.139314 1083.935322 20.625349 4775.012634 0.00001449 up 2.510e-05 P1 (1)
1125/2 -3.808580 0.140391 1092.315085 20.551007 5638.651855 0.00001314 up 3.090e-05 P1 (1)
1125/3 -3.836664 0.143850 1119.230250 20.412071 4200.422426 0.00000942 up 1.240e-05 P1 (1)
1125/4 -3.884759 0.143607 1117.344190 20.163283 -577.785734 0.00000035 up 2.150e-06 P1 (1)
1250/1 -3.753700 0.160164 1246.162555 21.488191 -3390.976056 0.00001238 up 6.210e-05 P1 (1)
1250/2 -3.746389 0.160407 1248.057180 21.876163 -3656.588349 0.00000539 up 1.030e-04 P1 (1)
1250/3 -3.750100 0.160634 1249.823665 21.732896 -3373.006721 0.00000723 up 3.910e-05 P1 (1)
1250/4 -3.744718 0.159307 1239.494680 21.838259 -1627.980699 0.00000595 up 8.600e-05 P1 (1)
1500/1 -3.703515 0.191960 1493.555215 22.472232 -4335.787900 0.00000612 up 7.660e-05 P1 (1)
2000/1 -3.631682 0.256020 1991.972265 23.596172 -2488.964506 0.00000573 up 1.740e-04 P1 (1)
500/1 -4.007947 0.064205 499.548622 18.955328 -24.616231 0.00000015 up 2.550e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1098.82 K
Uncertainty = 36.28 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/cost_table.out
Collected 41 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 41
Total wall time = 9:48:17
Total seconds = 35297
Total GPU hours = 9.80
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1098.8177633482076
STD_LMP = 36.28397040118113
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.90737450
PBE_energy_eV_per_atom = -3.62166687
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.80578812
PBE_energy_eV_per_atom = -3.52065431
DH_LMP_raw_PBE = 0.10158638 eV/atom
DH_LMP_PBE = 0.08210726 eV/atom
DH_PBE = 0.08153345 eV/atom
Cp_solid_PBE = 1.98915211e-04 eV/atom/K
Cp_liquid_PBE = 1.90666995e-04 eV/atom/K
Cp_avg_PBE = 1.94791103e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.10101256 eV/atom
MT_PBE = 1091.13853507 K
Cu12 Sn10 1.0 6.5281533500000002 -0.0197508300000000 0.8484294200000000 2.4664978299999998 6.0443003500000003 0.8484294200000000 -0.0208548500000000 -0.0139675400000000 9.8369379899999991 Cu Sn 12 10 direct 0.5754069200000000 0.6282198300000000 0.7955482100000000 Cu 0.3717801700000000 0.4245930800000000 0.7044517900000000 Cu 0.4245930800000000 0.3717801700000000 0.2044517900000000 Cu 0.6282198300000000 0.5754069200000000 0.2955482100000000 Cu 0.8111115700000000 0.8006546200000000 0.3908543300000000 Cu 0.1993453800000000 0.1888884300000000 0.1091456700000000 Cu 0.1888884300000000 0.1993453800000000 0.6091456700000000 Cu 0.8006546200000000 0.8111115700000000 0.8908543300000000 Cu 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Cu 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cu 0.1618152700000000 0.8381847300000000 0.7500000000000000 Cu 0.8381847300000000 0.1618152700000000 0.2500000000000000 Cu 0.5548320600000000 0.2289651600000000 0.4710385600000000 Sn 0.7710348400000000 0.4451679400000000 0.0289614400000000 Sn 0.4451679400000000 0.7710348400000000 0.5289614400000000 Sn 0.2289651600000000 0.5548320600000000 0.9710385600000000 Sn 0.9419479100000000 0.6304045100000000 0.6428250700000000 Sn 0.3695954900000000 0.0580520900000000 0.8571749300000000 Sn 0.0580520900000000 0.3695954900000000 0.3571749300000000 Sn 0.6304045100000000 0.9419479100000000 0.1428250700000000 Sn 0.8008092300000000 0.1991907700000000 0.7500000000000000 Sn 0.1991907700000000 0.8008092300000000 0.2500000000000000 Sn
No output files have been received yet.