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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 20 32 total: 52
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 20 32 total: 52
POSCAR_STRCT atoms = 52
Accepted radius = 11 with 52 atoms
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/projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [20, 32]
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 = 2840.612078
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 = 17953.208040
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -20306.158660
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1527.823091
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 = 13790.324140
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -22885.341300
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -5984.164000
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 13790.325370
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 3521.473637
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 21234.340950
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -15035.814780
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 3190.349718
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/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 = 6617.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.5099874660482
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 30618.503180
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -7525.674800
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 9940.462440
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 4424.254220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/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 = 9739.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.1785498413083
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 26400.681480
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -777.983170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/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 = 12768.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12763.909151569962
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 40451.567400
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 12791.662520
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -1731.753620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/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 = 17685.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17721.846220613286
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -18196.446960
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -6044.380890
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -2690.953874
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
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 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17730.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17769.958253864752
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2662.179190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1574.971460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 5384.597290
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -16325.221235
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -12619.452610
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 1440.596570
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -2338.532440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 6860.492980
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -10397.786791
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -73.107300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -1758.819837
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.73 K
Uncertainty = 105.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.1560216589642 105.94327095816510
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
current fit
1 3798.1560216589642 105.94327095816510
possibilities:
current fit
0 3798.1560216589642 105.94327095816510
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 -9.324714 0.129632 1012.612768 16.467897 -2950.575062 0.00000055 up 1.260e-08
1500/1 -9.252809 0.191322 1494.505235 16.619285 1983.227162 0.00000101 up 7.800e-09
2000/1 -9.180491 0.260301 2033.324735 16.818992 1693.710312 -0.00000086 down 1.790e-08
2800/1 -9.039639 0.353404 2760.593030 17.269304 -923.143520 -0.00000024 down 5.360e-08
3600/1 -8.882166 0.470206 3672.985320 17.687658 1922.234293 -0.00000555 down 2.430e-07
3600/2 -8.866171 0.471084 3679.848255 17.832819 -5598.715109 -0.00000409 down 1.270e-07
3600/3 -8.885609 0.453414 3541.816675 17.724377 2423.198845 -0.00000141 down 1.220e-07
3600/4 -8.868965 0.459100 3586.233410 17.698344 3008.270690 0.00000229 up 2.510e-07
4000/1 -8.258471 0.498840 3896.658955 19.075563 7390.506940 0.00001945 up 5.490e-05
4000/2 -8.248646 0.504501 3940.880210 18.954468 17764.443880 0.00003401 up 8.730e-05
4000/3 -8.268269 0.513082 4007.909870 19.201077 -1278.348820 0.00001345 up 6.100e-05
4000/4 -8.260734 0.516298 4033.030855 19.074224 9120.985585 0.00001331 up 9.730e-05
4400/1 -8.195765 0.563793 4404.036135 19.623959 3293.107358 0.00000548 up 1.280e-04
500/1 -9.389676 0.062180 485.714512 16.266604 -671.777042 0.00000018 up 8.880e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3798.17 K
Uncertainty = 105.61 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 49
Total wall time = 4:16:15
Total seconds = 15375
Total GPU hours = 4.27
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3798.1712539408422
STD_LMP = 105.60699568721017
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.88502394
PBE_energy_eV_per_atom = -8.99761680
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.23821334
PBE_energy_eV_per_atom = -8.39558614
DH_LMP_raw_PBE = 0.64681060 eV/atom
DH_LMP_PBE = 0.58617512 eV/atom
DH_PBE = 0.54139518 eV/atom
Cp_solid_PBE = 1.63710396e-04 eV/atom/K
Cp_liquid_PBE = 1.39467007e-04 eV/atom/K
Cp_avg_PBE = 1.51588702e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.60203066 eV/atom
MT_PBE = 3508.01585649 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C Zr 20 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -4.712866000 -9.425732000 -7.069299000 C -9.425732000 -9.425732000 -7.069299000 C -7.069299000 -4.712866000 -9.425732000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -9.425732000 C -4.712866000 -4.712866000 -7.069299000 C -4.712866000 -7.069299000 -4.712866000 C -2.356433000 -7.069299000 -7.069299000 C -2.356433000 -7.069299000 -2.356433000 C -9.425732000 -4.712866000 -7.069299000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -2.356433000 -4.712866000 C -2.356433000 -4.712866000 -4.712866000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.