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:
6.5955440000000003 4.6637540000000000 -8.5678669999999997
-6.5955440000000003 9.3275079999999999 0.0000000000000000
6.5955440000000003 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:
5.0539160306292547E-002 -5.0539172103670801E-002 5.0539183901049049E-002
3.5736582109948976E-002 7.1473180903909875E-002 3.5736598793960905E-002
-5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002
In SUPER-cell, number of atoms: 96 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
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/data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 29803.058800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 9133.110130
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -6626.154690
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 2309.898296
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 29208.207800
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 13370.866740
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 781.674230
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 28396.995300
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 15484.738930
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 1091.868750
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 19470.717830
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 7116.179940
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = 4085.175510
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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)
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Tm = 507.78 K
Uncertainty = 8255.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8274.0191242000947
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
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 19158.455400
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 1877.263019
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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)
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Tm = 759.09 K
Uncertainty = 8241.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8265.9275607331201
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
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 6288.421860
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -6393.527640
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 456.076140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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 = 3304.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3299.7508366308271
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
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3668.946380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3015.554761
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4645.942310
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1102.667493
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3383.848940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2837.531170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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 | 4 | 0 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 811.89 K
Uncertainty = 34.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 811.95187849296099 34.029587999253899
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 811.95187849296099 34.029587999253899
possibilities:
current fit
0 811.95187849296099 34.029587999253899
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 -3.454764 0.129235 1005.041124 19.853030 -5864.754820 0.00000367 up 8.440e-05 P1 (1)
1500/1 -3.367910 0.192023 1493.329520 21.068071 -3736.476396 0.00000504 up 1.900e-04 P1 (1)
2000/1 -3.293261 0.256289 1993.117025 22.144567 82.464668 0.00000548 up 2.630e-04 P1 (1)
500/1 -3.648115 0.063016 490.068263 17.192281 -4555.287406 0.00000068 up 9.440e-08 P1 (1)
750/1 -3.591667 0.097122 755.305892 17.639321 2657.597546 -0.00000547 down 9.830e-07 P1 (1)
750/2 -3.593657 0.096850 753.186374 17.549686 5438.917365 -0.00000409 down 1.060e-06 P1 (1)
750/3 -3.592157 0.097389 757.381085 17.606481 3515.224925 -0.00000431 down 7.770e-07 P1 (1)
750/4 -3.610137 0.097601 759.029411 17.367473 4511.868130 -0.00000758 down 5.790e-08 P1 (1)
875/1 -3.481717 0.111531 867.360568 19.408776 -5526.113320 0.00000388 up 6.450e-05 P1 (1)
875/2 -3.482047 0.114076 887.149835 19.442305 -6116.237980 0.00000356 up 3.850e-05 P1 (1)
875/3 -3.483671 0.112757 876.896487 19.349244 -5608.813809 0.00000309 up 5.870e-05 P1 (1)
875/4 -3.483964 0.112220 872.716113 19.344549 -4136.941940 0.00000307 up 4.530e-05 P1 (1)
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Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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 | 4 | 0 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 811.86 K
Uncertainty = 34.13 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/cost_table.out
Collected 36 log files
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Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 36
Total wall time = 1:02:22
Total seconds = 3742
Total GPU hours = 1.04
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 811.8590953228468
STD_LMP = 34.12603270191703
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.59617766
PBE_energy_eV_per_atom = -3.61410979
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.48658340
PBE_energy_eV_per_atom = -3.49441355
DH_LMP_raw_PBE = 0.10959426 eV/atom
DH_LMP_PBE = 0.08601629 eV/atom
DH_PBE = 0.09611827 eV/atom
Cp_solid_PBE = 1.97086667e-04 eV/atom/K
Cp_liquid_PBE = 1.80160855e-04 eV/atom/K
Cp_avg_PBE = 1.88623761e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.11969624 eV/atom
MT_PBE = 907.20601110 K
Al1 1.0 2.4733290000000001 0.0000000000000000 1.4279770000000001 0.8244430000000000 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.