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:
6.5955439999999985 4.6637540000000000 -8.5678669999999997
-6.5955440000000038 9.3275079999999999 0.0000000000000000
6.5955439999999985 4.6637540000000000 8.5678629999999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.775 11.424 11.775 90.000 93.372 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
5.0539160306292553E-002 -5.0539172103670808E-002 5.0539183901049056E-002
3.5736582109949004E-002 7.1473180903909875E-002 3.5736598793960926E-002
-5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002
In SUPER-cell, number of atoms: 96 total: 96
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/projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
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 = 20423.869300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -239.060990
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 = 35740.893900
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 17246.101500
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 1436.242213
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 = 28105.955580
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 12555.944680
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 1038.624820
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 = 20289.133840
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 10364.781670
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = -408.434650
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/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 = 8273.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8264.5449594721122
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 = 20080.108000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 1966.088060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/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 = 8232.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8247.4322214333224
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 = 12255.745040
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -2213.790839
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/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
750 | 1 | 0 | 1
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 758.85 K
Uncertainty = 3298.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3299.1537753285802
500 1 0 1
750 1 0 1
875 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 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 = 3755.795610
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 = 847.792948
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 = 3593.872141
Converged!
Now running full trajectory...
Completed!
==============================
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 = -2518.672583
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 = -5058.586980
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 2068.936688
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3203.531142
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/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
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 874.64 K
Uncertainty = 1836.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 874.63877693400013 1843.4764513872885
500 1 0 1
750 4 0 4
875 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 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
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 = 5453.899220
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -8799.493020
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -2921.482252
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4677.873886
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
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/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/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
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 2 | 2 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 909.44 K
Uncertainty = 119.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 908.65669862643858 118.02172527989555
500 1 0 1
750 4 0 4
875 2 2 4
1000 0 2 2
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4677.959648
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4599.015104
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 875.15 K
Uncertainty = 38.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 875.18988732410560 38.419358971436345
500 1 0 1
750 4 0 4
875 2 2 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 875.18988732410560 38.419358971436345
possibilities:
current fit
0 875.18988732410560 38.419358971436345
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 -3.479288 0.128475 999.126520 19.496724 -6754.428520 0.00000376 up 5.040e-05
1000/2 -3.484954 0.127630 992.557145 19.315384 -3417.853840 0.00000356 up 6.990e-05
1000/3 -3.478789 0.127283 989.862156 19.399453 -3725.626660 0.00000337 up 6.310e-05
1000/4 -3.480241 0.129245 1005.119064 19.450402 -5017.200143 0.00000325 up 7.470e-05
1500/1 -3.386413 0.192854 1499.795875 20.681033 -3324.920342 0.00000533 up 1.730e-04
2000/1 -3.319261 0.258651 2011.491215 21.631729 -1343.801929 0.00000516 up 2.230e-04
500/1 -3.671067 0.063167 491.238779 17.224982 -6233.027600 0.00000157 up 2.350e-07
750/1 -3.640124 0.095552 743.095137 17.300570 4978.298419 -0.00000160 down 2.170e-08
750/2 -3.643898 0.098485 765.904702 17.168911 10043.050255 -0.00000901 down 1.950e-07
750/3 -3.639087 0.094196 732.546619 17.290002 5752.381236 -0.00000170 down 4.030e-08
750/4 -3.640362 0.095951 746.194203 17.276363 5900.663365 -0.00000427 down 9.070e-08
875/1 -3.508787 0.112260 873.028985 19.052094 -5271.634712 0.00000368 up 4.740e-05
875/2 -3.508770 0.110992 863.166229 19.023324 -4561.708141 0.00000312 up 4.860e-05
875/3 -3.617930 0.111229 865.010247 17.433884 8437.204505 -0.00000743 down 1.150e-07
875/4 -3.573792 0.114871 893.331205 18.207103 -4586.958416 -0.00000449 down 1.600e-06
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 875.19 K
Uncertainty = 38.75 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/cost_table.out
Collected 42 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 42
Total wall time = 24:55:59
Total seconds = 89759
Total GPU hours = 24.93
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 875.1915291135361
STD_LMP = 38.75286190773121
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.62906116
PBE_energy_eV_per_atom = -3.62406019
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.48815258
PBE_energy_eV_per_atom = -3.48339477
DH_LMP_raw_PBE = 0.14090859 eV/atom
DH_LMP_PBE = 0.11206275 eV/atom
DH_PBE = 0.11181959 eV/atom
Cp_solid_PBE = 1.74830290e-04 eV/atom/K
Cp_liquid_PBE = 1.71319672e-04 eV/atom/K
Cp_avg_PBE = 1.73074981e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.14066542 eV/atom
MT_PBE = 873.29246524 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.