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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*** Generate a supercell from the current unitcell ***
The supercell is:
4.9466579999999976 6.9956309999999995 8.5678629999999991
9.8933160000000022 -6.9956309999999995 -9.9999999925159955E-007
4.9466579999999976 6.9956309999999995 -8.5678669999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.117 12.117 12.117 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.3692793199825453E-002 6.7385562804894397E-002 3.3692769605068951E-002
4.7648795611279236E-002 -4.7648787269273241E-002 4.7648778927267300E-002
5.8357595503663984E-002 0.0000000000000000 -5.8357595503663984E-002
In SUPER-cell, number of atoms: 108 total: 108
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/projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [108]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 22266.567730
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3978.755171
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 35932.404000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 18976.879600
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 4902.242620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 28809.265300
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 16969.006560
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 3941.288530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 18840.848630
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 9846.474350
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = -1271.814645
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8257.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8289.4562371541506
500 1 0 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 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 21419.375100
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 4287.235438
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/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
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8259.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8257.3030277600392
500 1 0 1
750 1 0 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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 7992.759030
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -3972.050069
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7548.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7566.4776507023325
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4992.920350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3147.724000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 11.999918
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3325.992390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3773.726160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5365.302850
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -7316.534280
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -1425.145852
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 3 | 1 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 894.35 K
Uncertainty = 68.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 894.91806500576035 68.531790585463710
500 1 0 1
750 1 0 1
875 3 1 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 799.726268
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4665.369666
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6734.129560
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -9167.726920
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -2185.176320
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/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
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 901.10 K
Uncertainty = 39.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 901.11662577098502 39.566301702997173
500 1 0 1
750 4 0 4
875 3 1 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 901.11662577098502 39.566301702997173
possibilities:
current fit
0 901.11662577098502 39.566301702997173
possibilities:
MP accuracy achieved. Stopping code...
summary.out
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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 -3.491830 0.127760 992.990790 19.273122 -1415.402859 0.00000702 up 8.400e-05
1000/2 -3.484517 0.128795 1001.035273 19.503346 -5789.868435 0.00000546 up 6.470e-05
1000/3 -3.483197 0.127949 994.456868 19.524642 -6632.423290 0.00000381 up 6.950e-05
1000/4 -3.490769 0.127677 992.348100 19.345643 -3293.122897 0.00000465 up 6.540e-05
1500/1 -3.398540 0.191808 1490.791850 20.639077 -5775.440915 0.00000472 up 1.410e-04
2000/1 -3.329740 0.256954 1997.126850 21.474856 -1494.939652 0.00000414 up 2.330e-04
500/1 -3.680986 0.063987 497.331050 17.166069 -4351.613963 0.00000062 up 3.700e-09
750/1 -3.650144 0.096561 750.500090 17.167772 8415.472750 -0.00000281 down 4.350e-08
750/2 -3.645782 0.095317 740.838037 17.335424 3033.975363 -0.00000043 down 1.450e-08
750/3 -3.648161 0.096193 747.646372 17.175597 8916.556050 -0.00000563 down 1.210e-07
750/4 -3.647456 0.095386 741.374070 17.236620 6397.088725 -0.00000171 down 7.100e-08
875/1 -3.628477 0.111226 864.486309 17.388798 8028.956410 -0.00000249 down 7.420e-08
875/2 -3.620410 0.113625 883.128062 17.599598 2815.631604 -0.00000474 down 1.040e-06
875/3 -3.558619 0.112056 870.932705 18.350538 973.443851 -0.00000058 down 1.270e-05
875/4 -3.624571 0.113262 880.310140 17.512323 4561.811025 -0.00000980 down 2.070e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/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
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 901.15 K
Uncertainty = 39.55 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/cost_table.out
Collected 43 log files
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Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 43
Total wall time = 10:08:34
Total seconds = 36514
Total GPU hours = 10.14
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=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 901.1511957817262
STD_LMP = 39.547704044692686
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.63748708
PBE_energy_eV_per_atom = -3.61616125
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.50146134
PBE_energy_eV_per_atom = -3.48412274
DH_LMP_raw_PBE = 0.13602573 eV/atom
DH_LMP_PBE = 0.10756990 eV/atom
DH_PBE = 0.10358266 eV/atom
Cp_solid_PBE = 1.38030172e-04 eV/atom/K
Cp_liquid_PBE = 1.93954604e-04 eV/atom/K
Cp_avg_PBE = 1.65992388e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.13203850 eV/atom
MT_PBE = 867.74872879 K
Al1 1.0 2.4733290000000001 0.0000000000000000 1.4279770000000001 0.8244429999999990 2.3318770000000000 1.4279770000000001 0.0000000000000000 0.0000000000000000 2.8559549999999998 Al 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Al
No output files have been received yet.