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:
-8.8778639999999989 0.0000000000000000 6.0637420000000004
4.4389319999999994 -7.6884570000000005 6.0637420000000004
4.4389319999999994 7.6884570000000005 6.0637420000000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.751 10.751 10.751 91.308 91.308 91.308
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.5093138019085084E-002 3.7546569009542542E-002 3.7546569009542542E-002
0.0000000000000000 -6.5032554646530516E-002 6.5032554646530516E-002
5.4971556067743864E-002 5.4971556067743864E-002 5.4971556067743864E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
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/projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps
['Cr', 'B']
elements: ['Cr', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = -6245.109615
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 31734.139300
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 12201.054340
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6245.601218
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 2947.329146
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 93316.466300
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = 22025.610570
New scale = 1.0187499999999998
==============================
Iteration 3
Current scale = 1.0187499999999998
Pressure = -46659.746400
Step reduced to 0.005
New scale = 1.01375
==============================
Iteration 4
Current scale = 1.01375
Pressure = -30256.533500
New scale = 1.00875
==============================
Iteration 5
Current scale = 1.00875
Pressure = 6490.917500
Step reduced to 0.0025
New scale = 1.01125
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 56699.273700
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = -6315.609684
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 3
Current scale = 1.01625
Pressure = 24559.399880
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = 21533.206530
New scale = 1.02125
==============================
Iteration 5
Current scale = 1.02125
Pressure = 12958.434521
New scale = 1.02375
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02375
==============================
Iteration 1
Current scale = 1.02375
Pressure = 20101.719990
New scale = 1.03375
==============================
Iteration 2
Current scale = 1.03375
Pressure = -18494.212550
Step reduced to 0.005
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = 1767.942960
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7235.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7264.5482682218772
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -21902.983890
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 742.095778
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6958.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6973.2687889482904
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -2954.465680
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6991.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6980.2444926980370
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 14017.255290
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -31804.747000
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -17286.288740
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 8309.459430
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = -7691.015801
Step reduced to 0.00125
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 5217.463260
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -39667.929500
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -14182.711880
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 750.362820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 13795.361891
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -37812.823900
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -10621.812880
New scale = 1.0250000000000008
==============================
Iteration 4
Current scale = 1.0250000000000008
Pressure = 13248.669569
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = -7715.385800
Step reduced to 0.00125
New scale = 1.0262500000000008
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -2522.506239
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -2057.719610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -8874.144010
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 24200.900300
Step reduced to 0.0025
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = 4745.399830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1879.13 K
Uncertainty = 5973.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1879.1342239999999 5968.2920291401388
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -6502.366880
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 24361.740300
Step reduced to 0.0025
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = 19304.485000
New scale = 1.02875
==============================
Iteration 4
Current scale = 1.02875
Pressure = 1402.259100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 4620.315610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 4815.324342
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1876.95 K
Uncertainty = 44.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1877.0655843761647 43.834560276818763
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 0 4 4
current fit
1 1877.0655843761647 43.834560276818763
possibilities:
current fit
0 1877.0655843761647 43.834560276818763
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 -7.814814 0.129585 1005.614143 7.942972 -13711.220205 0.00000126 up 3.820e-08
1500/1 -7.703907 0.190680 1479.735390 8.037475 9949.758047 -0.00000423 down 9.120e-07
1750/1 -7.621561 0.224311 1740.716465 8.203211 11854.238020 -0.00000636 down 1.080e-06
1750/2 -7.669722 0.226968 1761.336180 8.143395 9393.599688 -0.00000737 down 1.830e-07
1750/3 -7.626907 0.227919 1768.719775 8.208415 10492.633522 -0.00000730 down 1.930e-06
1750/4 -7.616318 0.226886 1760.697930 8.226542 5116.317193 -0.00000367 down 2.390e-06
1875/1 -7.618418 0.245610 1906.005865 8.228221 6693.143219 -0.00000707 down 3.840e-06
1875/2 -7.606001 0.245470 1904.921675 8.220879 9559.489920 -0.00000935 down 1.690e-06
1875/3 -7.610672 0.242533 1882.124965 8.230637 10396.455800 -0.00000517 down 1.740e-06
1875/4 -7.590574 0.244091 1894.218395 8.276786 2117.944580 -0.00000411 down 6.050e-06
2000/1 -7.585670 0.261332 2028.012220 8.305104 4199.482968 -0.00000691 down 6.410e-06
2000/2 -7.564658 0.256681 1991.915980 8.329267 4232.201051 -0.00000464 down 4.200e-06
2000/3 -7.579686 0.258809 2008.431705 8.327910 1942.803821 -0.00000840 down 6.930e-06
2000/4 -7.546030 0.257824 2000.785465 8.352756 10304.011930 -0.00000248 down 5.650e-06
500/1 -7.935637 0.064976 504.235658 7.721162 -998.361989 -0.00000001 down 9.340e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1876.83 K
Uncertainty = 44.04 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 61
Total wall time = 35:08:51
Total seconds = 126531
Total GPU hours = 35.15
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1876.8323383685233
STD_LMP = 44.042921619596235
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.62747984
PBE_energy_eV_per_atom = -7.63524021
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.58161744
PBE_energy_eV_per_atom = -7.59377103
DH_LMP_raw_PBE = 0.04586240 eV/atom
DH_LMP_PBE = -0.00238586 eV/atom
DH_PBE = -0.00677909 eV/atom
Cp_solid_PBE = 2.35208735e-04 eV/atom/K
Cp_liquid_PBE = 3.43770370e-04 eV/atom/K
Cp_avg_PBE = 2.89489553e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.04146917 eV/atom
MT_PBE = 5332.75172314 K
Cr1 B2 1.0 -1.4796440000000000 -2.5628190000000002 0.0000000000000000 -1.4796440000000000 2.5628190000000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 -3.0318710000000002 Cr B 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Cr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.