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:
0.0000000000000000 0.0000000000000000 -10.807019120000000
0.0000000000000000 10.807019120000000 0.0000000000000000
10.807019120000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.807 10.807 10.807 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002
0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000
-9.2532454037149894E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 56 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 8867.501255
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -24153.246400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8483.972420
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8869.469768
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -301.366023
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 = 23765.670600
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -13168.653050
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3527.367550
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 = 25917.305200
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -1178.110335
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 45500.616470
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 17529.749385
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 5639.426650
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = -14808.336010
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = -9029.441123
New scale = 1.0375000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/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 = 6629.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.4547840817913
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 24843.014900
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 16656.143440
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -3503.803010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/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 = 10827.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10806.067302677688
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 6398.203280
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 1218.198590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10463.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10444.537123937580
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: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 6357.897660
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -7476.738530
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -8784.765287
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = -22316.365370
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = 3529.763100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 759.746746
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 1679.677474
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: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 3767.531115
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 3896.836660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 6782.920500
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -5881.534580
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = -3156.038600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8633.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8651.5917310046480
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -10445.188763
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 1764.959710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -1601.989620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 9242.914590
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -10833.209964
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 4069.562620
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2502.32 K
Uncertainty = 178.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2501.0442794515411 176.79115656273237
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2501.0442794515411 176.79115656273237
possibilities:
current fit
0 2501.0442794515411 176.79115656273237
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 21121.302430
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -2674.932300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -2387.158290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -5543.400270
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = 2143.208605
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 7538.313870
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -4395.558429
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 10813.090495
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = 3244.341730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -8208.343290
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = -99.638347
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -4624.906945
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 5584.866450
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -9791.676080
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = -11845.243510
New scale = 1.0475000000000012
==============================
Iteration 4
Current scale = 1.0475000000000012
Pressure = -5565.897960
New scale = 1.0425000000000013
==============================
Iteration 5
Current scale = 1.0425000000000013
Pressure = 8281.091310
Step reduced to 0.0025
New scale = 1.0450000000000013
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2499.51 K
Uncertainty = 90.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2499.2728597684668 91.042438859984543
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 1 3 4
2800 0 4 4
current fit
1 2499.2728597684668 91.042438859984543
possibilities:
current fit
1 2499.3639484539776 90.905310275208166
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 -8.937903 0.127093 988.850448 15.220262 3101.656378 -0.00000003 down 3.720e-08 P1 (1)
1500/1 -8.871289 0.196729 1530.659675 15.447825 5663.739599 -0.00000333 down 6.020e-08 P1 (1)
2000/1 -8.710138 0.258944 2014.721995 16.291312 3534.570672 -0.00000460 down 3.170e-07 P1 (1)
2000/2 -8.772666 0.258628 2012.262945 15.686218 8886.320874 -0.00000450 down 1.530e-08 P1 (1)
2000/3 -8.713359 0.255894 1990.990740 16.141746 4801.879884 -0.00000170 down 3.600e-07 P1 (1)
2000/4 -8.758953 0.255973 1991.611120 15.789770 5767.697621 -0.00001346 down 2.050e-07 P1 (1)
2400/1 -8.620150 0.311156 2420.966535 16.964619 -13433.690535 -0.00000919 down 1.060e-06 P1 (1)
2400/2 -8.682101 0.306539 2385.040625 16.221150 1003.077037 -0.00001126 down 1.140e-08 P1 (1)
2400/3 -8.533690 0.299553 2330.681610 17.349081 6664.098560 0.00000530 up 9.870e-06 P1 (1)
2400/4 -8.604466 0.310307 2414.356790 16.991003 -1494.311811 -0.00000190 down 1.280e-07 P1 (1)
2400/5 -8.608325 0.316366 2461.500270 16.970046 -5068.543411 -0.00000945 down 2.160e-06 P1 (1)
2400/6 -8.556786 0.309508 2408.143265 17.384974 -1683.204533 -0.00000074 down 3.880e-06 P1 (1)
2400/7 -8.643576 0.308448 2399.894095 16.382017 -4263.443046 -0.00000719 down 5.230e-07 P1 (1)
2400/8 -8.644134 0.311184 2421.178060 16.449765 -8680.948190 -0.00000801 down 3.770e-07 P1 (1)
2600/1 -8.566286 0.334116 2599.602455 17.199385 -11912.702285 -0.00000752 down 1.370e-06 P1 (1)
2600/2 -8.458293 0.331602 2580.041320 17.929300 17466.965790 0.00000540 up 1.030e-05 P1 (1)
2600/3 -8.506111 0.328837 2558.534405 17.541096 2479.840916 0.00000588 up 8.260e-06 P1 (1)
2600/4 -8.455877 0.335358 2609.268340 18.283186 6477.520083 0.00000284 up 5.510e-05 P1 (1)
2800/1 -8.417035 0.359902 2800.233600 18.512413 6672.832638 0.00000526 up 3.310e-05 P1 (1)
2800/2 -8.411851 0.358195 2786.954430 18.485785 5483.763630 0.00000784 up 3.860e-05 P1 (1)
2800/3 -8.396223 0.357925 2784.850115 18.531767 7297.560787 0.00000802 up 4.090e-05 P1 (1)
2800/4 -8.395462 0.354848 2760.908665 18.994175 5364.320172 0.00000378 up 9.950e-06 P1 (1)
500/1 -9.008063 0.065096 506.481455 14.958046 1977.664270 -0.00000041 down 2.120e-08 Fd-3m (227)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2499.57 K
Uncertainty = 91.48 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 78
Total wall time = 2:35:02
Total seconds = 9302
Total GPU hours = 2.58
====================================
=== PBE correction ===
N rows with PBE energy = 4
MT_LMP = 2499.5653905585123
STD_LMP = 91.48190798687203
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.64768674
PBE_energy_eV_per_atom = -8.69646710
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.52950909
PBE_energy_eV_per_atom = -8.57491007
DH_LMP_raw_PBE = 0.11817765 eV/atom
DH_LMP_PBE = 0.11817765 eV/atom
DH_PBE = 0.12155703 eV/atom
Cp_solid_PBE = 2.07257924e-04 eV/atom/K
Cp_liquid_PBE = 3.03218395e-04 eV/atom/K
Cp_avg_PBE = 2.55238159e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.12155703 eV/atom
MT_PBE = 2571.04230355 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.