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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
8.6612517699999998 1.0000000000000000E-008 6.1244299100000008
-4.3306253699999999 7.5008650100000001 6.1244299100000008
-4.3306263999999999 -7.5008650200000000 6.1244309200000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.608 10.608 10.608 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
7.6971170298905475E-002 -3.8485582053022709E-002 -3.8485581899098127E-002
-1.6204268127314089E-009 6.6658984837847338E-002 -6.6658972224468871E-002
5.4426831543188198E-002 5.4426831543188212E-002 5.4426831543188212E-002
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps
['Y', 'O']
elements: ['Y', 'O']
counts: [32, 48]
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 = 10318.539760
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22741.387200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6605.054070
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 10318.539760
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1701.398205
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 18687.383300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -14594.411400
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1369.520153
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 34686.359700
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 6051.743831
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -24159.419600
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -7665.083610
New scale = 1.0175000000000005
==============================
Iteration 5
Current scale = 1.0175000000000005
Pressure = 6051.779921
Step reduced to 0.0025
New scale = 1.0200000000000005
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 14176.517240
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -6370.469270
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 5620.145170
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 692.403350
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/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 = 6613.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.9266189950340
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 23135.858240
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 13529.135200
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -7510.836749
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 1524.443053
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/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 = 9725.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.9707937975672
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: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 22758.981100
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 15145.178000
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = -1078.363580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14249.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14298.421287537079
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -11767.908660
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -5322.511280
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -4872.430155
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14399.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14415.975546137883
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 1523.148250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 7268.779790
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -10520.742730
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -6876.618911
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = -1687.284618
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 1504.125980
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 3112.757812
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 3087.264348
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 2831.418630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/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
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.81 K
Uncertainty = 307.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.5807636683289 307.45595299416942
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 16404.697750
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -1617.328195
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.50 K
Uncertainty = 185.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.2913167677443 184.43721356038111
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4179.172513
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2906.682305
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 4571.922921
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.40 K
Uncertainty = 115.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.2417792819797 115.47551562475935
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.2417792819797 115.47551562475935
possibilities:
current fit
0 2879.2417792819797 115.47551562475935
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 -8.973926 0.125963 980.623625 15.775694 506.381966 0.00000073 up 1.210e-08
1500/1 -8.859993 0.194138 1511.365460 16.192516 1512.073394 0.00000081 up 2.980e-08
2000/1 -8.803356 0.258609 2013.272705 16.284374 10846.855275 -0.00000344 down 3.030e-08
2400/1 -8.625282 0.309785 2411.677320 17.137055 1519.067757 0.00000128 up 5.790e-07
2400/2 -8.639077 0.310894 2420.310210 17.066622 3349.738210 -0.00000220 down 6.230e-07
2400/3 -8.658381 0.307286 2392.223055 17.008933 -2754.605354 -0.00000428 down 5.110e-07
2400/4 -8.618731 0.306042 2382.532635 17.178820 -243.147610 0.00000166 up 2.880e-07
2800/1 -8.517363 0.357197 2780.773330 17.676692 -4073.839585 -0.00000304 down 9.110e-07
2800/2 -8.522616 0.359715 2800.379425 17.644231 -1026.072003 -0.00000136 down 3.900e-08
2800/3 -8.520338 0.361815 2816.729230 17.570406 1062.406488 0.00000558 up 1.330e-06
2800/4 -8.396708 0.356812 2777.776395 18.164916 751.233388 0.00000776 up 3.010e-05
3200/1 -8.322227 0.413321 3217.699235 18.499035 3614.602745 -0.00000003 down 8.540e-05
3200/2 -8.321408 0.410647 3196.886800 18.604545 6397.337891 0.00000250 up 4.490e-05
3200/3 -8.334777 0.419277 3264.068800 18.444732 8211.361365 0.00000005 up 5.980e-05
3200/4 -8.309870 0.404253 3147.106915 18.818669 3613.778998 0.00000410 up 5.920e-05
3600/1 -8.224076 0.458519 3569.567665 19.380432 7062.727523 0.00000104 up 6.200e-05
500/1 -9.046408 0.064448 501.728317 15.556895 -706.435700 0.00000011 up 4.900e-11
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.04 K
Uncertainty = 115.34 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/cost_table.out
Collected 58 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 58
Total wall time = 25:54:54
Total seconds = 93294
Total GPU hours = 25.91
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2879.0403596071546
STD_LMP = 115.34148844003154
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.57990705
PBE_energy_eV_per_atom = -8.63054055
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.33092888
PBE_energy_eV_per_atom = -8.38206704
DH_LMP_raw_PBE = 0.24897818 eV/atom
DH_LMP_PBE = 0.10742127 eV/atom
DH_PBE = 0.10691661 eV/atom
Cp_solid_PBE = 2.31988194e-04 eV/atom/K
Cp_liquid_PBE = 2.84104687e-04 eV/atom/K
Cp_avg_PBE = 2.58046441e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.24847351 eV/atom
MT_PBE = 2865.51462868 K
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No output files have been received yet.