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 9.6288047199999998 6.5084409900000004
-8.3387872200000004 -4.8144023599999999 6.5084409900000004
8.3387872200000004 -4.8144023599999999 6.5084409900000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.622 11.622 11.622 91.696 91.696 91.696
In UNIT-cell, number of atoms: 4 2 total: 6
Inverse Matrix is:
0.0000000000000000 -5.9960757698767617E-002 5.9960757698767617E-002
6.9236700302160309E-002 -3.4618350151080154E-002 -3.4618350151080154E-002
5.1215542069980927E-002 5.1215542069980927E-002 5.1215542069980927E-002
In SUPER-cell, number of atoms: 36 18 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 11 with 54 atoms
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/projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps
['In', 'Bi']
elements: ['In', 'Bi']
counts: [36, 18]
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 = 17810.839500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8186.256740
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 162.893284
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 13189.597470
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 6117.856390
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -57.204960
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 8190.580580
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3209.305667
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 15050.141330
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 8603.682910
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 5211.748400
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 2164.472610
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2288.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2285.0385517541931
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -9403.491240
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5715.503620
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1682.720340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2083.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2084.5293539184659
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -5475.519540
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -1664.680180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/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
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1741.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1737.7417969731980
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2271.805561
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2550.974218
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2184.026617
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1311.767200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1520.926162
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -2223.842453
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 501.54 K
Uncertainty = 973.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 501.53704462625001 969.36719151820387
250 1 0 1
375 4 0 4
500 2 2 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 7258.614288
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 469.878759
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 498.94 K
Uncertainty = 618.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 498.93521899999996 629.17650179660041
250 1 0 1
375 4 0 4
500 2 2 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1093.435710
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 524.70 K
Uncertainty = 84.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 524.49325419438389 83.577503333339195
250 1 0 1
375 4 0 4
500 2 2 4
625 0 1 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1007.887776
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1876.160760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2488.843109
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 498.04 K
Uncertainty = 32.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 498.13359108290842 32.886837276970397
250 1 0 1
375 4 0 4
500 2 2 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 498.13359108290842 32.886837276970397
possibilities:
current fit
0 498.13359108290842 32.886837276970397
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 -2.918441 0.128986 1007.205005 35.245445 -1513.300440 0.00000265 up 5.660e-05
1500/1 -2.842386 0.188726 1473.690460 37.952430 532.469042 0.00000801 up 1.080e-04
2000/1 -2.797989 0.255604 1995.919065 39.953540 156.033338 0.00000439 up 2.100e-04
250/1 -3.077139 0.032179 251.275815 30.464428 362.671596 0.00000002 up 6.580e-08
375/1 -3.056324 0.047748 372.843453 31.068055 -1221.809868 0.00000045 up 3.560e-08
375/2 -3.056041 0.047874 373.832258 31.055405 -1261.079715 0.00000026 up 2.580e-07
375/3 -3.056767 0.048290 377.077929 31.007632 -1111.002496 0.00000005 up 1.290e-07
375/4 -3.055490 0.047814 373.359193 31.060117 -1049.061735 0.00000055 up 7.610e-07
500/1 -2.995412 0.063813 498.292222 32.581563 -1920.393718 0.00000264 up 2.420e-05
500/2 -3.020224 0.063419 495.213807 31.950276 -1206.442780 0.00000125 up 8.860e-07
500/3 -3.030330 0.064021 499.918723 31.579918 80.741153 0.00000095 up 2.740e-07
500/4 -3.011682 0.062631 489.060734 31.963929 927.539306 0.00000473 up 7.730e-06
625/1 -2.967343 0.080193 626.196092 33.505767 -2652.463274 0.00000205 up 2.630e-05
625/2 -2.971202 0.079889 623.827030 33.355245 -1748.437682 0.00000139 up 3.880e-05
625/3 -2.975452 0.079506 620.830624 33.233743 -1798.039677 0.00000031 up 3.930e-05
625/4 -2.974297 0.079801 623.139146 33.404644 -1367.653519 0.00000155 up 3.080e-05
750/1 -2.950990 0.096465 753.257650 33.983316 -2838.736918 0.00000172 up 5.830e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 498.15 K
Uncertainty = 33.18 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 46
Total wall time = 2:57:51
Total seconds = 10671
Total GPU hours = 2.96
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 498.15195658137543
STD_LMP = 33.18416343436359
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.04634931
PBE_energy_eV_per_atom = -2.92030950
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.98094255
PBE_energy_eV_per_atom = -2.85646209
DH_LMP_raw_PBE = 0.06540676 eV/atom
DH_LMP_PBE = 0.03664967 eV/atom
DH_PBE = 0.03509033 eV/atom
Cp_solid_PBE = 2.07276852e-04 eV/atom/K
Cp_liquid_PBE = 1.37808194e-04 eV/atom/K
Cp_avg_PBE = 1.72542523e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.06384742 eV/atom
MT_PBE = 476.95698172 K
In4 Bi2 1.0 2.7795957400000000 -4.8144023599999999 -0.0000000000000000 2.7795957400000000 4.8144023599999999 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5084409900000004 In Bi 4 2 direct -0.0000000000000000 0.0000000000000000 0.5000000000000000 In 0.0000000000000000 0.0000000000000000 0.0000000000000000 In 0.3333330000000000 0.6666670000000000 0.7500000000000000 In 0.6666670000000000 0.3333330000000000 0.2500000000000000 In 0.3333330000000000 0.6666670000000000 0.2500000000000000 Bi 0.6666670000000000 0.3333330000000000 0.7500000000000000 Bi
No output files have been received yet.