Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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:
-5.1944464200000002 -7.3460536100000002 5.9980248400000011
-2.5972231800000003 7.3460536699999999 7.4975371400000004
-9.5231518000000008 2.4486845499999998 -4.4985247199999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.813 10.813 10.813 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002
-6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002
5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
counts: [66, 66]
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 = -4679.328396
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 32397.492800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -37243.836900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4034.325520
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 32829.532200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -30898.225100
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1315.614380
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 33771.162000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -29788.565000
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 387.319580
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6617.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.7473180309062
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 62355.785000
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -7173.204227
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 20851.040440
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 16267.545240
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = -1433.391960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9743.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9723.9117424186934
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 110771.171800
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 31845.459630
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 12439.921160
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = -40854.334200
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -30713.450900
New scale = 1.0450000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12769.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12763.140347856206
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 74626.977300
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 67602.610500
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = 12638.895027
New scale = 1.0750000000000006
==============================
Iteration 4
Current scale = 1.0750000000000006
Pressure = -609.811900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17737.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17697.068516720654
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -40119.813800
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -35012.653500
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = -19530.887211
New scale = 1.060000000000001
==============================
Iteration 4
Current scale = 1.060000000000001
Pressure = -13794.710190
New scale = 1.055000000000001
==============================
Iteration 5
Current scale = 1.055000000000001
Pressure = -2286.539628
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16720.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16725.656735815526
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 21390.286100
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = -44202.045570
Step reduced to 0.005
New scale = 1.0600000000000012
==============================
Iteration 3
Current scale = 1.0600000000000012
Pressure = -18051.984610
New scale = 1.0550000000000013
==============================
Iteration 4
Current scale = 1.0550000000000013
Pressure = 7726.426140
Step reduced to 0.0025
New scale = 1.0575000000000012
==============================
Iteration 5
Current scale = 1.0575000000000012
Pressure = -19069.468210
Step reduced to 0.00125
New scale = 1.0562500000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0562500000000012
==============================
Iteration 1
Current scale = 1.0562500000000012
Pressure = 17866.106020
New scale = 1.0662500000000013
==============================
Iteration 2
Current scale = 1.0662500000000013
Pressure = -17309.669780
Step reduced to 0.005
New scale = 1.0612500000000014
==============================
Iteration 3
Current scale = 1.0612500000000014
Pressure = -24601.290680
New scale = 1.0562500000000015
==============================
Iteration 4
Current scale = 1.0562500000000015
Pressure = -1079.262389
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0562500000000015
==============================
Iteration 1
Current scale = 1.0562500000000015
Pressure = 5607.110800
New scale = 1.0662500000000015
==============================
Iteration 2
Current scale = 1.0662500000000015
Pressure = -15802.227780
Step reduced to 0.005
New scale = 1.0612500000000016
==============================
Iteration 3
Current scale = 1.0612500000000016
Pressure = -23873.434970
New scale = 1.0562500000000017
==============================
Iteration 4
Current scale = 1.0562500000000017
Pressure = 73.177990
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -6704.693029
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = 2214.129490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 16066.811990
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = 7323.852000
New scale = 1.0900000000000007
==============================
Iteration 3
Current scale = 1.0900000000000007
Pressure = -31045.589360
Step reduced to 0.005
New scale = 1.0850000000000009
==============================
Iteration 4
Current scale = 1.0850000000000009
Pressure = -10399.914680
New scale = 1.080000000000001
==============================
Iteration 5
Current scale = 1.080000000000001
Pressure = 10006.221939
Step reduced to 0.0025
New scale = 1.082500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.082500000000001
==============================
Iteration 1
Current scale = 1.082500000000001
Pressure = -14596.241980
Step reduced to 0.005
New scale = 1.077500000000001
==============================
Iteration 2
Current scale = 1.077500000000001
Pressure = -6204.972360
New scale = 1.0725000000000011
==============================
Iteration 3
Current scale = 1.0725000000000011
Pressure = 14449.829000
Step reduced to 0.0025
New scale = 1.075000000000001
==============================
Iteration 4
Current scale = 1.075000000000001
Pressure = -13416.741470
Step reduced to 0.00125
New scale = 1.073750000000001
==============================
Iteration 5
Current scale = 1.073750000000001
Pressure = 6262.309490
Step reduced to 0.000625
New scale = 1.0743750000000012
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.35 K
Uncertainty = 106.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.3289964180967 106.81740495115838
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4199.3289964180967 106.81740495115838
possibilities:
current fit
0 4199.3289964180967 106.81740495115838
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 -9.700102 0.129401 1004.892797 9.878106 -3928.732115 0.00000035 up 2.580e-09
1500/1 -9.632440 0.194348 1509.261045 10.033280 -616.482729 0.00000020 up 2.280e-09
2000/1 -9.557442 0.257397 1998.884645 10.219257 206.463056 -0.00000021 down 2.480e-08
2800/1 -9.399129 0.360607 2800.388205 10.639612 -8589.926035 0.00000069 up 3.290e-08
3600/1 -9.252386 0.469726 3647.772445 11.042954 -6705.501366 -0.00000537 down 1.500e-07
4000/1 -9.114803 0.514537 3995.767935 11.428373 -9586.380377 -0.00000332 down 3.600e-08
4000/2 -9.146760 0.517598 4019.540430 11.276178 3998.654270 -0.00000289 down 2.590e-07
4000/3 -9.160942 0.520786 4044.298890 11.283901 -3984.508073 -0.00000659 down 7.460e-08
4000/4 -9.151269 0.520014 4038.301125 11.325911 -6692.824310 -0.00000915 down 1.910e-07
4400/1 -8.529527 0.559781 4347.121645 13.585916 35196.532755 0.00001734 up 1.540e-04
4400/2 -8.720711 0.548767 4261.587790 12.298203 58690.915150 0.00004097 up 4.740e-05
4400/3 -8.524493 0.557773 4331.530260 13.731516 27925.203075 0.00001404 up 1.300e-04
4400/4 -8.545830 0.558393 4336.340865 13.363546 38177.418205 0.00001816 up 1.630e-04
500/1 -9.767029 0.064891 503.924464 9.691462 4038.982992 -0.00000004 down 3.300e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.47 K
Uncertainty = 106.72 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 68
Total wall time = 22:16:39
Total seconds = 80199
Total GPU hours = 22.28
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4199.469377351199
STD_LMP = 106.72008802432472
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.13800767
PBE_energy_eV_per_atom = -9.19991157
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.56058475
PBE_energy_eV_per_atom = -8.66601438
DH_LMP_raw_PBE = 0.57742292 eV/atom
DH_LMP_PBE = 0.50795804 eV/atom
DH_PBE = 0.46443232 eV/atom
Cp_solid_PBE = 1.73662190e-04 eV/atom/K
Cp_liquid_PBE = 1.73662190e-04 eV/atom/K
Cp_avg_PBE = 1.73662190e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.53389719 eV/atom
MT_PBE = 3839.62678673 K
Ti1 N1 1.0 2.5972232200000001 0.0000000000000000 1.4995082399999999 0.8657410800000001 2.4486845499999998 1.4995082399999999 0.0000000100000000 0.0000000100000000 2.9990144500000002 Ti N 1 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.