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:
-2.0200000001580065E-006 -9.3836809999999993 5.7463037400000001
8.1265107199999989 4.6918405399999994 5.7463078599999999
-8.1265086999999987 4.6918405199999995 5.7463058000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.003 11.003 11.003 95.216 95.216 95.216
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-7.2648751452197621E-009 6.1527021776762551E-002 -6.1527036568785221E-002
-7.1045337617807860E-002 3.5522636462304490E-002 3.5522662951823616E-002
5.8008283296416295E-002 5.8008282925506791E-002 5.8008282925506693E-002
In SUPER-cell, number of atoms: 72 total: 72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
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/projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps
['Nb']
elements: ['Nb']
counts: [72]
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 = -5719.163737
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 15517.885830
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4825.521180
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 23775.607500
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -19342.401200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 1575.514839
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 43659.729100
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = 2401.688905
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 30646.284800
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -9909.243660
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 10875.711801
Step reduced to 0.0025
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -83.953840
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 6624.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.1401219611080
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 36473.848260
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 1058.934880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 9728.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9716.5795688729777
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 27503.635400
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -1499.408607
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 14276.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14287.779873105068
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -22027.751370
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -6777.451593
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 5527.094421
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = 684.427643
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 14402.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14360.974836758302
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6405.242638
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -24883.174000
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -9508.859983
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 3696.051030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2982.185800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 8255.104010
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -23801.183300
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -6318.584950
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 5300.959410
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -4980.641715
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 6985.796960
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -20648.295860
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -8318.624920
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 5541.259090
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -1776.623957
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3298.448980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -749.445780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2703.66 K
Uncertainty = 442.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2704.1295017181315 441.42146326278328
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 17365.402910
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -18632.582620
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -514.776018
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/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2744.38 K
Uncertainty = 246.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2745.8895172935277 245.48386687888583
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 2 2 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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 804.334400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2583.333920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3354.932107
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/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2798.85 K
Uncertainty = 114.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.1284010942049 113.66300143320686
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2799.1284010942049 113.66300143320686
possibilities:
current fit
0 2799.1284010942049 113.66300143320686
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 -9.972228 0.128742 1002.957142 18.811173 -1604.390478 -0.00000021 down 1.740e-07
1500/1 -9.900995 0.191582 1492.508560 19.113802 -5561.418904 0.00000165 up 1.860e-07
2000/1 -9.836409 0.258849 2016.545565 19.192660 9115.706381 -0.00000314 down 1.710e-07
2400/1 -9.766911 0.312638 2435.590285 19.371191 14414.715160 -0.00000884 down 4.310e-08
2400/2 -9.769395 0.307426 2394.985825 19.354923 15570.677010 -0.00000647 down 8.740e-08
2400/3 -9.769295 0.308994 2407.198230 19.344742 16592.264700 -0.00000878 down 1.540e-07
2400/4 -9.767625 0.306788 2390.015015 19.306972 20151.864350 -0.00001092 down 2.830e-07
2800/1 -9.629097 0.359241 2798.646765 20.166235 -10806.948578 -0.00002878 down 6.440e-07
2800/2 -9.669165 0.351940 2741.770095 19.719351 13503.771805 -0.00001023 down 3.290e-07
2800/3 -9.350487 0.356546 2777.652135 21.106613 -8667.017471 0.00000925 up 6.070e-05
2800/4 -9.354215 0.358306 2791.360200 21.074766 -8023.462489 0.00000582 up 4.010e-05
3200/1 -9.274343 0.404436 3150.733375 21.522181 -11330.822040 0.00001183 up 9.790e-05
3200/2 -9.287905 0.408718 3184.094605 21.469409 -12201.623635 0.00000540 up 9.990e-05
3200/3 -9.276010 0.410526 3198.177020 21.480543 -9189.728535 0.00001060 up 8.440e-05
3200/4 -9.280578 0.407050 3171.097220 21.536447 -14077.491165 0.00000544 up 8.580e-05
3600/1 -9.205090 0.454554 3541.170930 21.860679 -10790.714384 0.00000599 up 1.320e-04
500/1 -10.038933 0.064770 504.586177 18.535421 158.140499 -0.00000040 down 2.310e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.06 K
Uncertainty = 113.72 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 60
Total wall time = 6:15:28
Total seconds = 22528
Total GPU hours = 6.26
====================================
Nb1 1.0 2.7088365699999999 0.0000000000000000 -0.9577172900000001 -1.3544177799999999 2.3459202499999998 -0.9577172900000001 0.0000000000000000 0.0000000100000000 2.8731529000000000 Nb 1 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Nb
No output files have been received yet.