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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*** Generate a supercell from the current unitcell ***
The supercell is:
5.4035095599999998 -5.4035095599999998 10.807019120000000
10.807019120000000 -5.4035095599999998 -5.4035095599999998
5.4035095599999998 10.807019120000000 5.4035095599999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.236 13.236 13.236 99.594 80.406 80.406
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
1.3218922005307129E-002 6.6094610026535647E-002 3.9656766015921392E-002
-3.9656766015921392E-002 -1.3218922005307129E-002 6.6094610026535647E-002
6.6094610026535647E-002 -3.9656766015921392E-002 1.3218922005307129E-002
In SUPER-cell, number of atoms: 28 28 98 total: 154
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/data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [28, 28, 98]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 8902.248560
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27675.021300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10109.820990
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8902.248560
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -664.466147
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 19520.525700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -17058.625900
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 887.876517
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 19153.201900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -13671.142220
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 1723.382253
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 30447.323300
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 926.578950
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/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 = 6627.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6600.2834298558537
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
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 32756.858910
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 9617.336070
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -9290.308254
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 444.406550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/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 = 9725.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.5711409072519
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
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 33403.214300
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 14175.929950
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = 3577.061620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/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 = 14255.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14301.042026806173
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
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 12120.602000
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 666.949460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/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 = 14397.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14370.910171753316
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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2252.714705
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 = 1158.490500
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 = 164.134760
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 2578.142340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 7399.571140
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -4556.605210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -3525.255490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/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 = 2997.47 K
Uncertainty = 106.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.8992489590646 106.61777178729226
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 2997.8992489590646 106.61777178729226
possibilities:
current fit
0 2997.8992489590646 106.61777178729226
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 -8.941107 0.129586 1005.784722 15.182865 323.444016 -0.00000027 down 1.680e-07 P1 (1)
1500/1 -8.868809 0.194794 1511.898390 15.474301 -1770.722924 -0.00000030 down 2.660e-07 P1 (1)
2000/1 -8.793105 0.258389 2005.495300 15.681272 4881.574535 -0.00000375 down 1.900e-08 P1 (1)
2800/1 -8.624345 0.364601 2829.862525 16.339960 4677.779870 -0.00000225 down 2.060e-06 P1 (1)
2800/2 -8.634591 0.363131 2818.453050 16.287521 428.073748 -0.00000309 down 8.170e-07 P1 (1)
2800/3 -8.609834 0.362661 2814.805485 16.396293 -1066.099898 -0.00000174 down 8.910e-07 P1 (1)
2800/4 -8.602897 0.357637 2775.815585 16.423760 85.445322 -0.00000107 down 1.790e-06 P1 (1)
3200/1 -8.349841 0.409784 3180.550605 17.986507 23179.929410 0.00001288 up 7.760e-05 P1 (1)
3200/2 -8.341258 0.410129 3183.228710 18.517988 14462.819855 0.00000559 up 5.130e-05 P1 (1)
3200/3 -8.320795 0.407388 3161.958790 18.859577 7839.908580 0.00000596 up 6.280e-05 P1 (1)
3200/4 -8.334569 0.417092 3237.276560 18.864177 8935.287865 0.00000518 up 4.040e-05 P1 (1)
3600/1 -8.261198 0.462215 3587.496290 19.067242 15251.637060 0.00000423 up 1.170e-04 P1 (1)
500/1 -9.009532 0.064379 499.681185 14.908539 2381.084415 0.00000002 up 2.730e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/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 = 2996.96 K
Uncertainty = 106.93 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/cost_table.out
Collected 42 log files
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Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 42
Total wall time = 14:40:50
Total seconds = 52850
Total GPU hours = 14.68
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2996.9616871999324
STD_LMP = 106.93293410807564
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.61847638
PBE_energy_eV_per_atom = -8.67323735
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.32178847
PBE_energy_eV_per_atom = -8.36667959
DH_LMP_raw_PBE = 0.29668791 eV/atom
DH_LMP_PBE = 0.23577789 eV/atom
DH_PBE = 0.24564775 eV/atom
Cp_solid_PBE = 1.69332132e-04 eV/atom/K
Cp_liquid_PBE = 1.35217938e-04 eV/atom/K
Cp_avg_PBE = 1.52275035e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.30655776 eV/atom
MT_PBE = 3122.41699721 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.