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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 18.210265076361043 0.0000000000000000
12.459909935250243 0.0000000000000000 -0.30571575921330391
2.0738411268975034 0.0000000000000000 -13.172999637065301
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
18.210 12.464 13.335 79.648 90.000 90.000
In UNIT-cell, number of atoms: 28 12 72 total: 112
Inverse Matrix is:
0.0000000000000000 8.0568616317919367E-002 -1.8698167756030894E-003
5.4914082568633858E-002 -0.0000000000000000 0.0000000000000000
0.0000000000000000 1.2684013866301925E-002 -7.6207221634195216E-002
In SUPER-cell, number of atoms: 56 24 144 total: 224
POSCAR_STRCT atoms = 224
Accepted radius = 11 with 224 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [56, 24, 144]
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 = 6713.099763
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -20269.098600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6206.295277
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 6713.119256
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 398.384680
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 = 11595.673000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -16450.421740
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -1953.594163
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 = 9611.269230
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -15119.341250
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -2302.017537
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 = 14408.166650
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -2693.032480
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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 = 6643.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.2244674765907
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 = 43464.027410
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 18252.971000
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 14475.242580
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = 1937.299070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10808.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10832.590603246870
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 26540.718000
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 13063.034430
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -10600.536860
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -2975.669290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10442.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10421.465293411240
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 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
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -5561.862911
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 4367.040774
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 1013.273806
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 2829.404541
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 4251.969130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -662.074870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -142.600260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.47 K
Uncertainty = 109.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.5873921502380 108.75983602882546
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
current fit
1 2598.5873921502380 108.75983602882546
possibilities:
current fit
0 2598.5873921502380 108.75983602882546
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 -8.423046 0.129212 1001.866911 13.814249 -1032.740686 -0.00000018 down 2.300e-07 P1 (1)
1500/1 -8.333429 0.191658 1486.051450 14.071995 1516.134697 0.00000046 up 4.330e-07 P1 (1)
2000/1 -8.236654 0.260189 2017.413760 14.447683 -446.331930 -0.00000140 down 6.020e-09 P1 (1)
2400/1 -8.105982 0.304864 2363.810610 15.324907 4849.024850 0.00000162 up 2.450e-06 P1 (1)
2400/2 -8.149938 0.312907 2426.173165 15.010105 -7534.769117 -0.00000433 down 6.420e-07 P1 (1)
2400/3 -8.147068 0.308487 2391.901945 14.994649 -5813.783677 -0.00000243 down 4.800e-07 P1 (1)
2400/4 -8.133691 0.309224 2397.611610 15.256165 -2403.351468 -0.00000047 down 7.980e-07 P1 (1)
2800/1 -7.978115 0.360094 2792.043675 16.662242 10649.036472 0.00000244 up 2.290e-05 P1 (1)
2800/2 -7.970359 0.363062 2815.051425 16.648022 11301.726545 0.00000647 up 3.250e-05 P1 (1)
2800/3 -7.980027 0.359661 2788.681880 16.587163 9651.497327 0.00000427 up 3.310e-05 P1 (1)
2800/4 -7.979114 0.364188 2823.785095 16.795911 8878.557270 -0.00000059 down 1.300e-05 P1 (1)
500/1 -8.493446 0.064489 500.021650 13.624065 -1070.528095 0.00000005 up 1.220e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.84 K
Uncertainty = 109.22 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/cost_table.out
Collected 40 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 40
Total wall time = 29:45:11
Total seconds = 107111
Total GPU hours = 29.75
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.841205197443
STD_LMP = 109.21505622554191
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.13826133
PBE_energy_eV_per_atom = -8.17104851
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.97571696
PBE_energy_eV_per_atom = -8.01119870
DH_LMP_raw_PBE = 0.16254436 eV/atom
DH_LMP_PBE = 0.08789178 eV/atom
DH_PBE = 0.08519723 eV/atom
Cp_solid_PBE = 1.86631448e-04 eV/atom/K
Cp_liquid_PBE = 1.86631448e-04 eV/atom/K
Cp_avg_PBE = 1.86631448e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.15984981 eV/atom
MT_PBE = 2519.16682754 K
La14 O36 V6
1.000000000000000
12.4599099352502432 0.0000000000000000 -0.3057157592133039
0.0000000000000000 18.2102650763610434 0.0000000000000000
-1.0369205634487517 0.0000000000000000 6.5864998185326504
Y P O
28 12 72
Direct
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0.8104132644543558 0.4760629340376322 0.2890817930678785
0.2766923111939145 0.9874052934755343 0.1433627769543497
0.7233076888060921 0.0125947065244655 0.8566372080456528
0.2233076888060923 0.4874052934755344 0.3566372080456529
0.7766923111939079 0.5125947065244657 0.6433627919543472
0.2588037321595244 0.1227066901240947 0.0364297760167036
0.7411962978404777 0.8772933098759053 -0.0364297610167059
0.2411962678404754 0.6227066901240947 0.4635702389832943
0.7588037021595223 0.3772933098759053 0.5364297610167058
0.4422165223394745 0.0568538237463411 0.0899861226750489
0.5577834776605264 0.9431461762536580 0.9100139003249564
0.0577834776605256 0.5568538237463420 0.4100138703249539
0.9422165223394736 0.4431461762536588 0.5899860996750436
No output files have been received yet.