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:
6.5468754300000001 -3.2224023199999996 8.3023291399999994
7.9772533299999990 2.8192716600000001 -6.5800062900000000
-1.0799626900000001 10.739578739999999 5.0380997099999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.053 10.718 11.912 95.163 89.935 95.565
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
6.0673483229305991E-002 7.5348909436457473E-002 -1.5749846688599665E-003
-2.3651672005156214E-002 2.9989933177039487E-002 7.8144129195833287E-002
6.3423534742233209E-002 -4.7776989677441484E-002 3.1572230783206326E-002
In SUPER-cell, number of atoms: 53 total: 53
POSCAR_STRCT atoms = 53
Accepted radius = 11 with 53 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps
['In']
elements: ['In']
counts: [53]
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 = 24814.610300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14812.357500
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 6368.543620
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -896.080900
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 11698.508240
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 5029.500213
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -1139.592751
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 8936.177588
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 4035.054090
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 12843.201822
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 8546.111741
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 5049.950020
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 2405.968811
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2288.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2287.2893027268683
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -10740.889770
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -7652.137180
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -4303.683500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2086.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2087.6724329442727
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4781.457670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 251.55 K
Uncertainty = 1284.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1290.8573287578392
250 1 0 1
375 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -4873.234230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -4198.416160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -4619.268910
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4752.557940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4605.521520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4802.250940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 2 | 2 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 582.75 K
Uncertainty = 457.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 583.55160577175502 459.46713566308222
250 4 0 4
375 2 2 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -561.173519
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -551.095012
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1488.574016
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 2 | 2 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 374.04 K
Uncertainty = 36.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 374.01501315904284 36.464905750786180
250 4 0 4
375 2 2 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 374.01501315904284 36.464905750786180
possibilities:
current fit
0 374.01501315904284 36.464905750786180
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 437.50000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3509.406730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3501.510270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3290.013900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2448.404240
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -5933.054820
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -2605.917980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2695.673950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2332.272928
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2144.315003
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 4 | 4 | 8
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 369.07 K
Uncertainty = 19.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 369.21300838016634 19.275006209645355
250 4 0 4
375 4 4 8
437 0 4 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 369.21300838016634 19.275006209645355
possibilities:
current fit
0 369.21300838016634 19.275006209645355
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 -2.541956 0.127100 992.653505 32.450284 -1372.054325 0.00000281 up 1.150e-04
1500/1 -2.475346 0.191875 1498.547745 34.904254 -2334.459294 0.00000569 up 1.520e-04
2000/1 -2.413623 0.256338 2002.001895 36.864394 1535.787433 0.00000519 up 2.270e-04
250/1 -2.689221 0.032197 251.461886 28.143832 -1564.368666 0.00000044 up 2.260e-07
250/2 -2.689108 0.031765 248.083198 28.084918 -834.460419 0.00000048 up 7.070e-07
250/3 -2.689502 0.032176 251.295492 28.121556 -1341.746771 0.00000060 up 1.090e-07
250/4 -2.689522 0.032263 251.972344 28.120096 -1363.391278 0.00000050 up 1.080e-07
375/1 -2.643145 0.047536 371.256833 29.395008 -1809.991088 0.00000174 up 9.730e-06
375/2 -2.668058 0.048091 375.592315 28.747469 -2373.703790 -0.00000235 down 2.640e-07
375/3 -2.664719 0.048558 379.240897 28.904938 -3087.793920 -0.00000128 down 1.030e-06
375/4 -2.651428 0.048280 377.067341 29.305240 -3057.087210 0.00000053 up 7.760e-06
375/5 -2.670177 0.047254 369.053003 28.464835 183.844706 0.00000055 up 6.850e-07
375/6 -2.670752 0.047376 370.003844 28.485088 -353.754677 0.00000005 up 7.990e-07
375/7 -2.641255 0.048027 375.094038 29.433968 -1574.390922 0.00000140 up 1.540e-05
375/8 -2.658298 0.048224 376.632587 28.968780 -1888.313613 -0.00000014 down 6.820e-06
437/1 -2.629052 0.056207 438.975265 29.757226 -1302.265985 0.00000062 up 3.160e-05
437/2 -2.629139 0.056414 440.591727 29.863784 -2096.609809 0.00000094 up 1.150e-05
437/3 -2.629403 0.055683 434.887640 29.738696 -781.957461 0.00000257 up 2.620e-05
437/4 -2.633480 0.055073 430.118005 29.554857 -289.666614 0.00000032 up 2.870e-05
500/1 -2.617735 0.063067 492.554768 29.988715 -493.708192 0.00000202 up 2.530e-05
500/2 -2.618580 0.063856 498.718048 30.069181 -1429.558168 0.00000040 up 4.170e-05
500/3 -2.615947 0.063737 497.784876 30.119128 -909.376608 0.00000151 up 3.350e-05
500/4 -2.619920 0.064898 506.851034 30.010687 -1033.826766 0.00000124 up 4.390e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 4 | 4 | 8
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 369.09 K
Uncertainty = 19.34 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/cost_table.out
Collected 58 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 58
Total wall time = 16:59:49
Total seconds = 61189
Total GPU hours = 17.00
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 369.087306084738
STD_LMP = 19.336611034910582
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -2.66712057
PBE_energy_eV_per_atom = -2.47250794
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.64769363
PBE_energy_eV_per_atom = -2.45576130
DH_LMP_raw_PBE = 0.01942693 eV/atom
DH_LMP_PBE = 0.01942693 eV/atom
DH_PBE = 0.01674664 eV/atom
Cp_solid_PBE = 1.89676226e-04 eV/atom/K
Cp_liquid_PBE = 1.45907495e-04 eV/atom/K
Cp_avg_PBE = 1.67791861e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.01674664 eV/atom
MT_PBE = 318.16513027 K
In1 1.0 2.9634611899999999 0.0000000200000000 -1.6450015700000000 -0.9131302400000000 2.8192716000000000 -1.6450015800000000 -0.0977257300000000 -0.1343769200000000 3.3157768999999999 In 1 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 In
No output files have been received yet.