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 = 16
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 -5.4035095599999998 16.210528679999999
16.210528679999999 0.0000000000000000 -5.4035095599999998
0.0000000000000000 16.210528679999999 5.4035095599999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
17.087 17.087 17.087 95.739 90.000 107.458
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
1.8506490807429977E-002 6.1688302691433265E-002 6.1688302691433267E-003
-1.8506490807429977E-002 0.0000000000000000 5.5519472422289939E-002
5.5519472422289939E-002 -0.0000000000000000 1.8506490807429977E-002
In SUPER-cell, number of atoms: 60 60 210 total: 330
POSCAR_STRCT atoms = 330
Accepted radius = 16 with 330 atoms
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/projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [60, 60, 210]
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 = 11011.855680
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25812.859400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8148.892420
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11011.800890
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1377.914877
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20578.726800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -16946.976600
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1291.780271
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 24898.129900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -11240.969010
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 4258.600620
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 30014.149110
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -4034.092586
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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 = 6623.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.0970338027691
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 29803.511700
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 1693.234361
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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 = 9748.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.8046077196614
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 36012.229700
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 20374.649700
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 3495.936220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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 = 14289.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14308.111176983721
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: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -6575.839743
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -1089.643350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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 = 14390.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14405.287944953756
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 6424.679730
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -11448.344260
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -920.768063
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4217.353790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3283.743994
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: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -6719.208530
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 8410.318020
Step reduced to 0.0025
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 3702.514850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -1897.149660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3657.151180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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 = 2997.20 K
Uncertainty = 106.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2998.0309356796770 107.04031917246090
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 2998.0309356796770 107.04031917246090
possibilities:
current fit
0 2998.0309356796770 107.04031917246090
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 -8.942916 0.130484 1010.997082 15.216238 944.094994 -0.00000043 down 1.370e-08
1500/1 -8.865305 0.193571 1499.802345 15.482299 998.613565 0.00000010 up 2.490e-08
2000/1 -8.786276 0.257324 1993.765565 15.716193 4712.976087 -0.00000114 down 2.140e-07
2800/1 -8.627163 0.361803 2803.280455 16.457787 -3351.225658 -0.00000366 down 8.000e-07
2800/2 -8.628412 0.363260 2814.563170 16.346518 2162.001277 -0.00000406 down 6.100e-07
2800/3 -8.633372 0.363323 2815.054375 16.377993 -957.740547 -0.00000494 down 8.090e-07
2800/4 -8.635503 0.361333 2799.637620 16.297121 1666.302929 -0.00000304 down 2.880e-07
3200/1 -8.342700 0.411192 3185.948030 18.203126 15779.545410 0.00000886 up 4.850e-05
3200/2 -8.343004 0.413027 3200.161845 18.278374 18338.797865 0.00000754 up 4.030e-05
3200/3 -8.338844 0.409281 3171.138350 18.137995 15988.138015 0.00001353 up 6.940e-05
3200/4 -8.346653 0.409631 3173.853210 18.068458 19582.724785 0.00001377 up 3.840e-05
3600/1 -8.257466 0.459861 3563.039040 18.822594 18552.222635 0.00000749 up 8.150e-05
500/1 -9.010563 0.064503 499.772137 14.965795 -163.060507 0.00000003 up 1.920e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/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 = 2997.73 K
Uncertainty = 106.68 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/cost_table.out
Collected 43 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 43
Total wall time = 28:02:16
Total seconds = 100936
Total GPU hours = 28.04
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.7265473547327
STD_LMP = 106.67598884884926
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.63242652
PBE_energy_eV_per_atom = -8.68341757
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.34461629
PBE_energy_eV_per_atom = -8.39933868
DH_LMP_raw_PBE = 0.28781023 eV/atom
DH_LMP_PBE = 0.20964034 eV/atom
DH_PBE = 0.20590900 eV/atom
Cp_solid_PBE = 1.64278015e-04 eV/atom/K
Cp_liquid_PBE = 2.26571402e-04 eV/atom/K
Cp_avg_PBE = 1.95424708e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.28407888 eV/atom
MT_PBE = 2944.37065890 K
La4 Zr4 O14 1.0 -0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 -0.0000000000000000 La Zr O 4 4 14 direct 0.6250000000000000 0.6250000000000000 0.1250000000000000 La 0.6250000000000000 0.1250000000000000 0.6250000000000000 La 0.1250000000000000 0.6250000000000000 0.6250000000000000 La 0.6250000000000000 0.6250000000000000 0.6250000000000000 La 0.1250000000000000 0.1250000000000000 0.6250000000000000 Zr 0.1250000000000000 0.6250000000000000 0.1250000000000000 Zr 0.6250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.1250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.5000000000000000 0.5000000000000000 0.5000000000000000 O 0.0430924700000000 0.4569075300000000 0.0430924700000000 O 0.7930924700000000 0.2069075300000000 0.7930924700000000 O 0.0430924700000000 0.0430924700000000 0.4569075300000000 O 0.4569075300000000 0.0430924700000000 0.0430924700000000 O 0.0430924700000000 0.4569075300000000 0.4569075300000000 O 0.4569075300000000 0.4569075300000000 0.0430924700000000 O 0.4569075300000000 0.0430924700000000 0.4569075300000000 O 0.2069075300000000 0.7930924700000000 0.7930924700000000 O 0.7930924700000000 0.2069075300000000 0.2069075300000000 O 0.2069075300000000 0.7930924700000000 0.2069075300000000 O 0.7930924700000000 0.7930924700000000 0.2069075300000000 O 0.2069075300000000 0.2069075300000000 0.7930924700000000 O
No output files have been received yet.