Melting Temperature Fit
Download MPFit Figure
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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 -10.282409800000000
-7.9300578000000002 8.2411572300000007 0.0000000000000000
7.9300607999999997 8.2411572300000007 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.282 11.437 11.437 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -6.3051230903153524E-002 6.3051230903153524E-002
0.0000000000000000 6.0671102446233305E-002 6.0671079493911519E-002
-9.7253466789467974E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
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/projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps
['Mg']
elements: ['Mg']
counts: [60]
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 = 16469.642800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6203.277490
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -2398.211710
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 14621.090600
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 6472.760570
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -1232.706546
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 10153.415440
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 5216.990530
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 1238.704775
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 = 13051.352960
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 8127.099940
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 2571.088210
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7601.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7599.1764984622505
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7907.914330
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 1741.231946
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7605.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7613.0035991298455
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -4903.816260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3499.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3507.7940438970077
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 443.006209
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1869.011744
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -632.828264
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -2442.349914
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1325.216223
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -2203.517440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1114.09 K
Uncertainty = 84.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1113.9403463365786 85.035697599570568
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1728.048038
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 455.908137
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 40.664238
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1098.70 K
Uncertainty = 36.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1098.7060832039558 36.061956926077194
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1098.7060832039558 36.061956926077194
possibilities:
current fit
0 1098.7060832039558 36.061956926077194
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 -1.451892 0.128605 1003.291553 24.731751 1176.920820 -0.00000547 down 3.950e-07
1000/2 -1.454239 0.127294 993.066814 24.571929 2987.609806 -0.00000394 down 1.220e-08
1000/3 -1.451204 0.129160 1007.620545 24.632332 2921.071645 -0.00000445 down 3.420e-07
1000/4 -1.450199 0.128082 999.214270 24.606957 3094.116820 -0.00000363 down 1.640e-07
1125/1 -1.334262 0.145331 1133.778885 26.777695 391.526444 0.00000268 up 8.650e-05
1125/2 -1.327757 0.141994 1107.747228 26.926526 108.075033 0.00000187 up 9.380e-05
1125/3 -1.327831 0.145698 1136.641920 26.968445 -11.396573 0.00000196 up 7.540e-05
1125/4 -1.430397 0.144886 1130.307670 24.921439 3129.564180 -0.00000549 down 1.220e-07
1250/1 -1.298803 0.160296 1250.523025 27.869623 -2823.325204 0.00000191 up 8.920e-05
1250/2 -1.299257 0.160767 1254.195835 27.719517 -1900.061179 0.00000396 up 6.860e-05
1250/3 -1.301320 0.159216 1242.101535 27.746183 -2291.798855 0.00000264 up 1.130e-04
1250/4 -1.294814 0.158446 1236.091420 27.693255 -739.453346 0.00000426 up 1.640e-04
1500/1 -1.249537 0.191644 1495.077860 28.767257 -269.706761 0.00000436 up 1.790e-04
2000/1 -1.172423 0.258416 2015.995435 30.644572 1377.231747 0.00000480 up 4.310e-04
500/1 -1.536038 0.064867 506.049298 23.642201 -295.388529 -0.00000021 down 1.110e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1098.65 K
Uncertainty = 36.03 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/cost_table.out
Collected 39 log files
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Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 39
Total wall time = 3:21:45
Total seconds = 12105
Total GPU hours = 3.36
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1098.6492970019253
STD_LMP = 36.02586853949162
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -1.44865958
PBE_energy_eV_per_atom = -1.35892599
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -1.33327964
PBE_energy_eV_per_atom = -1.25248385
DH_LMP_raw_PBE = 0.11537994 eV/atom
DH_LMP_PBE = 0.09864433 eV/atom
DH_PBE = 0.08970653 eV/atom
Cp_solid_PBE = 1.55967536e-04 eV/atom/K
Cp_liquid_PBE = 1.78744689e-04 eV/atom/K
Cp_avg_PBE = 1.67356112e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.10644214 eV/atom
MT_PBE = 999.10468601 K
Mg2 1.0 3.1720237199999999 0.0000000000000000 -0.0000000000000000 -1.5860113600000001 2.7470524100000002 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 5.1412049000000000 Mg 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 Mg 0.6666670000000000 0.3333330000000000 0.7500000000000000 Mg
No output files have been received yet.