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 -10.144488000000001
0.0000000000000000 9.1620240000000006 0.0000000000000000
11.643280000000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.144 9.162 11.643 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 2 2 8 total: 14
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002
0.0000000000000000 0.10914618865875050 -0.0000000000000000
-9.8575699434017769E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 8 8 8 32 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
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/data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
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 = 3091.622482
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 6455.813982
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4779.451890
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1358.737060
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3091.432872
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 6627.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.1785575251297
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 19421.580500
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 13653.825470
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -3625.658930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 9737.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.0095776061189
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 = 22322.611000
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 5537.564420
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 8169.502330
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 4641.261520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 14294.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14295.124613268532
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 9297.495410
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -1590.343600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 14380.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14377.982561823723
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 = 8551.192108
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 3700.354200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6355.918510
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 4495.191440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -7778.336159
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -13837.032734
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 2414.723630
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 8853.593600
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -1462.252400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2347.808240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -495.038660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 2702.84 K
Uncertainty = 440.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2703.3015173373387 440.31256064293319
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 8813.647893
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 1635.867837
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 /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 2745.44 K
Uncertainty = 246.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2745.5567504770061 244.85549154683051
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -3558.442463
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1844.718470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -3054.235790
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 /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 2799.16 K
Uncertainty = 113.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.4277904565633 114.50751406481953
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 2799.4277904565633 114.50751406481953
possibilities:
current fit
0 2799.4277904565633 114.50751406481953
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 -7.331426 0.130757 1020.696118 19.707712 1816.264743 -0.00000085 down 3.710e-08 P1 (1)
1500/1 -7.260330 0.190029 1483.372075 19.962206 -1334.381420 -0.00000021 down 1.080e-08 P1 (1)
2000/1 -7.190376 0.255447 1994.028300 20.445929 -3942.293565 0.00000157 up 1.850e-07 P1 (1)
2400/1 -7.130743 0.300834 2348.319685 20.481762 -3869.081083 -0.00000007 down 1.150e-07 P1 (1)
2400/2 -7.090259 0.306171 2389.981090 20.664021 1619.482006 -0.00000015 down 1.190e-08 P1 (1)
2400/3 -7.093628 0.309471 2415.740295 20.922260 3169.120241 -0.00000413 down 4.390e-07 P1 (1)
2400/4 -7.140560 0.309408 2415.247955 20.200940 2068.382330 -0.00000083 down 4.570e-08 P1 (1)
2800/1 -6.998514 0.355225 2772.900635 21.432369 -1294.492227 0.00000108 up 2.090e-06 P1 (1)
2800/2 -6.895894 0.358406 2797.726665 22.596625 7921.684670 0.00000146 up 1.160e-05 P1 (1)
2800/3 -6.878507 0.350543 2736.352610 22.504799 10695.066848 0.00000759 up 3.340e-05 P1 (1)
2800/4 -7.079229 0.361939 2825.307365 20.735939 2125.634262 -0.00000528 down 7.680e-08 P1 (1)
3200/1 -6.787713 0.413702 3229.369305 23.329573 9542.886740 -0.00000235 down 6.860e-05 P1 (1)
3200/2 -6.751575 0.408143 3185.979900 23.691026 12588.025750 0.00000042 up 2.240e-05 P1 (1)
3200/3 -6.761855 0.410615 3205.273320 23.440171 8811.345714 0.00000498 up 5.800e-05 P1 (1)
3200/4 -6.769464 0.408643 3189.878890 23.798174 9638.523568 0.00001332 up 6.620e-05 P1 (1)
3600/1 -6.701367 0.458157 3576.385975 24.544339 9863.698996 0.00000410 up 7.360e-05 P1 (1)
500/1 -7.389617 0.063464 495.402683 19.489245 356.211784 0.00000026 up 1.470e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 2799.02 K
Uncertainty = 114.67 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 47 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 47
Total wall time = 6:38:57
Total seconds = 23937
Total GPU hours = 6.65
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2799.016929991645
STD_LMP = 114.66953872270844
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.09619046
PBE_energy_eV_per_atom = -7.10074176
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.80968016
PBE_energy_eV_per_atom = -6.81511931
DH_LMP_raw_PBE = 0.28651030 eV/atom
DH_LMP_PBE = 0.18462264 eV/atom
DH_PBE = 0.18373480 eV/atom
Cp_solid_PBE = 1.50443342e-04 eV/atom/K
Cp_liquid_PBE = 2.31635379e-04 eV/atom/K
Cp_avg_PBE = 1.91039361e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.28562245 eV/atom
MT_PBE = 2785.55656971 K
Cs2 Ti2 Al2 O8 1.0 -2.9108200000000002 4.5810120000000003 5.0722440000000004 2.9108200000000002 -4.5810120000000003 5.0722440000000004 2.9108200000000002 4.5810120000000003 -5.0722440000000004 Cs Ti Al O 2 2 2 8 direct 0.4515070000000000 0.9515070000000000 0.5000000000000000 Cs 0.0483340000000000 0.0483340000000000 0.0000000000000000 Cs 0.4693010000000000 0.6685470000000000 0.8007530000000000 Ti 0.8677940000000000 0.6685470000000000 0.1992470000000000 Ti 0.6426880000000000 0.3307850000000000 0.3119030000000000 Al 0.0188820000000000 0.3307850000000000 0.6880970000000000 Al 0.0192810000000000 0.4965650000000000 0.0120170000000000 O 0.0192810000000000 0.0072630000000000 0.5227150000000000 O 0.4845480000000000 0.4965650000000000 0.4772850000000000 O 0.4845480000000000 0.0072630000000000 0.9879829999999999 O 0.7477040000000000 0.4967630000000000 0.2509400000000000 O 0.2458230000000000 0.4967630000000000 0.7490599999999999 O 0.8249260000000000 0.3249260000000000 0.5000000000000000 O 0.6753860000000000 0.6753860000000000 0.0000000000000000 O
No output files have been received yet.