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:
-4.4641540000000006 6.3132679999999999 -7.7321419999999996
-8.9283099999999997 -6.3132679999999999 -2.0000000002795559E-006
-4.4641540000000006 6.3132679999999999 7.7321419999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.935 10.935 10.935 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-3.7334419616116304E-002 -7.4668858546119654E-002 -3.7334438930003343E-002
5.2798867612310431E-002 -5.2798848956530010E-002 5.2798853955331806E-002
-6.4665134189206552E-002 0.0000000000000000 6.4665134189206552E-002
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
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/projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps
['Ce', 'O']
elements: ['Ce', 'O']
counts: [32, 64]
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 = -1808.229157
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 = 32347.491800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6885.840970
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 10598.092734
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 959.931130
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 37532.553300
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 6374.563040
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -21666.236300
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -7157.639780
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 6382.784770
Step reduced to 0.0025
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 27387.321110
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 3074.346530
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 6638.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.7646739222864
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 35880.329300
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 18049.855500
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 258.593120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 9753.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9719.6019136568812
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 25988.272300
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 9032.235250
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 3376.564015
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 14255.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14278.467323900182
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: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -5232.046006
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 7152.911530
Step reduced to 0.0025
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = -7095.599810
Step reduced to 0.00125
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = -1431.320190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 14381.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14414.552740892826
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -7143.079510
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 2326.718420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5287.163110
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 495.715060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -2444.604480
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: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -7026.467490
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = 9851.884340
Step reduced to 0.0025
New scale = 1.0637500000000004
==============================
Iteration 3
Current scale = 1.0637500000000004
Pressure = -2004.532950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -2294.670020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -3329.263640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 2998.46 K
Uncertainty = 106.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.3125914024167 106.29218042421530
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 2997.3125914024167 106.29218042421530
possibilities:
current fit
0 2997.3125914024167 106.29218042421530
possibilities:
MP accuracy achieved. Stopping code...
summary.out
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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 -8.589333 0.126677 985.143490 14.176511 -1000.051840 0.00000053 up 4.860e-08
1500/1 -8.514081 0.193937 1508.220405 14.473941 5862.395086 -0.00000154 down 5.990e-08
2000/1 -8.404102 0.255763 1989.029085 15.010047 4521.670077 0.00000059 up 1.690e-08
2800/1 -8.139248 0.358560 2788.463920 16.478278 -2609.062133 0.00000445 up 6.420e-08
2800/2 -8.131026 0.355198 2762.314810 16.425609 4745.126397 0.00000970 up 5.720e-07
2800/3 -8.136039 0.358915 2791.223915 16.423595 -2370.940953 0.00000206 up 6.290e-07
2800/4 -8.131501 0.363654 2828.082595 16.413243 -4677.819720 0.00000198 up 4.180e-07
3200/1 -7.943865 0.410042 3188.828980 18.109600 20757.280087 0.00000636 up 5.550e-05
3200/2 -7.935245 0.406863 3164.106625 17.915701 21365.969575 0.00001488 up 6.760e-05
3200/3 -7.934328 0.405252 3151.576920 17.992965 23234.242782 0.00001427 up 1.310e-04
3200/4 -7.938468 0.413960 3219.298200 17.767659 26174.191445 0.00001577 up 5.120e-05
3600/1 -7.859265 0.459154 3570.770935 18.794957 19156.188677 0.00000461 up 9.890e-05
500/1 -8.664697 0.064023 497.893605 13.835506 652.344595 0.00000005 up 7.350e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 2997.41 K
Uncertainty = 106.52 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/cost_table.out
Collected 45 log files
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Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 45
Total wall time = 24:49:50
Total seconds = 89390
Total GPU hours = 24.83
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.405376476098
STD_LMP = 106.51573782556972
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.13169193
PBE_energy_eV_per_atom = -28963.43490292
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.93659661
PBE_energy_eV_per_atom = -1011.58653297
DH_LMP_raw_PBE = 0.19509531 eV/atom
DH_LMP_PBE = 0.11232350 eV/atom
DH_PBE = 27951.76559813 eV/atom
Cp_solid_PBE = 2.29845408e-04 eV/atom/K
Cp_liquid_PBE = 1.84013672e-04 eV/atom/K
Cp_avg_PBE = 2.06929540e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 27951.84836995 eV/atom
MT_PBE = 745906022.65966070 K
Ce1 O2 1.0 3.3481160000000001 0.0000000000000000 1.9330360000000000 1.1160390000000000 3.1566339999999999 1.9330360000000000 0.0000000000000000 0.0000000000000000 3.8660709999999998 Ce O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Ce 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.2500000000000000 0.2500000000000000 0.2500000000000000 O
No output files have been received yet.