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: 16 16 32 total: 64
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: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps
['C', 'N', 'Th']
elements: ['C', 'N', 'Th']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 114015.581900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 70008.645000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 30573.665600
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -5300.042500
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 12291.375910
Step reduced to 0.0025
New scale = 1.0275
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 24882.365500
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -9439.380943
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 6719.789780
Step reduced to 0.0025
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -1403.652420
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 32998.294610
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 8956.009400
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -18278.416770
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -11820.558858
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = 5324.308920
Step reduced to 0.0025
New scale = 1.0475000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 26143.901810
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 3216.203290
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/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 = 6609.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.1227871274314
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 34544.012400
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 16508.747900
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = -8046.416814
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 4
Current scale = 1.0725000000000005
Pressure = 3404.825930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/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 = 9706.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.7685091045314
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: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 20800.450550
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = 6537.342780
New scale = 1.0925000000000005
==============================
Iteration 3
Current scale = 1.0925000000000005
Pressure = -1918.958730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/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 = 14278.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14272.719605943836
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: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 17483.795030
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -1821.101250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/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 = 14409.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14367.065509349064
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: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -3797.987959
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 802.110380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 9531.986210
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -7438.174100
Step reduced to 0.005
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = 2777.719060
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: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 2626.733004
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 11646.614660
New scale = 1.0925000000000005
==============================
Iteration 2
Current scale = 1.0925000000000005
Pressure = -10146.862771
Step reduced to 0.005
New scale = 1.0875000000000006
==============================
Iteration 3
Current scale = 1.0875000000000006
Pressure = 318.762909
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = -6112.140490
Step reduced to 0.005
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = 3964.627770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.59 K
Uncertainty = 106.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.5276153014861 106.58266349234114
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.5276153014861 106.58266349234114
possibilities:
current fit
0 2997.5276153014861 106.58266349234114
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 -8.884562 0.127122 991.198835 18.810185 1175.449327 -0.00000005 down 1.660e-08 Pm (6)
1500/1 -8.771113 0.193562 1509.248935 19.193278 4453.472344 -0.00000110 down 7.390e-08 P1 (1)
2000/1 -8.687722 0.260644 2032.306705 19.447024 8788.092694 -0.00000713 down 2.490e-08 P1 (1)
2800/1 -8.564600 0.360557 2811.350390 20.243867 -6558.053005 -0.00002077 down 1.070e-07 P1 (1)
2800/2 -8.496233 0.366394 2856.864825 20.733084 -8067.367269 -0.00000861 down 1.030e-07 P1 (1)
2800/3 -8.546206 0.355960 2775.508625 20.039832 5339.228368 -0.00000741 down 4.800e-07 P1 (1)
2800/4 -8.429833 0.360110 2807.869970 21.211522 -4003.384124 -0.00000574 down 6.060e-07 P1 (1)
3200/1 -8.153151 0.404979 3157.721885 23.016289 2432.349681 0.00001035 up 4.110e-05 P1 (1)
3200/2 -8.123942 0.404467 3153.729710 23.051513 10173.002123 0.00001974 up 3.600e-05 P1 (1)
3200/3 -8.168245 0.411258 3206.680640 22.892308 5085.403257 -0.00000064 down 5.350e-05 P1 (1)
3200/4 -8.209137 0.409823 3195.496730 22.210642 10465.675455 0.00001487 up 4.260e-06 P1 (1)
3600/1 -8.060591 0.461707 3600.045960 23.779313 3137.226870 0.00000879 up 7.500e-05 P1 (1)
500/1 -8.967315 0.063091 491.934117 18.555830 -1179.422933 0.00000022 up 7.390e-09 Pmm2 (25)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.61 K
Uncertainty = 106.42 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 49
Total wall time = 3:46:30
Total seconds = 13590
Total GPU hours = 3.77
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.60973551875
STD_LMP = 106.42105538835567
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.50310410
PBE_energy_eV_per_atom = -8.56671064
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.14107012
PBE_energy_eV_per_atom = -8.23246337
DH_LMP_raw_PBE = 0.36203398 eV/atom
DH_LMP_PBE = 0.28325551 eV/atom
DH_PBE = 0.25546880 eV/atom
Cp_solid_PBE = 2.01289326e-04 eV/atom/K
Cp_liquid_PBE = 1.92603027e-04 eV/atom/K
Cp_avg_PBE = 1.96946177e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.33424727 eV/atom
MT_PBE = 2703.55111550 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Th 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -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.