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 -12.223907040000000
-7.8615569599999997 6.8083052600000000 0.0000000000000000
7.8615569599999988 6.8083052600000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.224 10.400 10.400 98.213 90.000 90.000
In UNIT-cell, number of atoms: 2 3 total: 5
Inverse Matrix is:
0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002
0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002
-8.1806904840467431E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
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/projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps
['La', 'O']
elements: ['La', 'O']
counts: [32, 48]
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 = 7846.101760
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -18340.837200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5927.843142
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7846.073050
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 837.389381
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 = 37118.750100
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 7997.216343
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -10997.031990
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -1620.229975
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 24782.918690
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 8718.776914
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -7947.752387
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 1880.219051
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 12550.580600
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 376.736280
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/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 = 6616.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6637.3964550237060
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 19067.263200
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 12987.615760
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = -3719.253520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/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 = 10808.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10825.876333239627
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 5184.605420
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -142.272870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10873.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10855.664217731248
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== 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
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -736.705610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 825.317340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 3340.764958
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 2754.903630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 361.960763
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -2864.290493
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2405.01 K
Uncertainty = 9733.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9730.1379906643488
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 1 1
=== 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 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 422.837130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 2798.869742
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -4179.496980
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2412.38 K
Uncertainty = 152.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2412.1640365769367 152.88931695965053
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2412.1640365769367 152.88931695965053
possibilities:
current fit
0 2412.1640365769367 152.88931695965053
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: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 4258.883170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -646.541060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 6508.391800
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -6933.551750
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = 774.909028
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -4301.709870
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: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -459.087051
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -4007.956845
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 5117.759680
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -9837.268344
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -3803.759137
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -5581.962360
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 625.884520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
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 | 5 | 3 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2454.62 K
Uncertainty = 108.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2454.7450631934289 108.14301766814935
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 1 3 4
2800 0 4 4
current fit
1 2454.7450631934289 108.14301766814935
possibilities:
current fit
1 2454.8154107736059 108.30293163093549
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 -8.248564 0.128449 999.974453 17.275932 6962.925679 -0.00000255 down 4.000e-08
1500/1 -8.151532 0.195486 1521.860550 17.939238 7237.454435 -0.00000556 down 1.740e-07
2000/1 -8.017873 0.255902 1992.198545 19.089609 -2774.338782 -0.00000006 down 3.320e-07
2000/2 -7.989340 0.256984 2000.621360 19.343143 -1046.369889 0.00000139 up 1.570e-08
2000/3 -7.980333 0.255293 1987.455405 19.426200 -2392.994541 0.00000296 up 2.870e-08
2000/4 -7.995184 0.258167 2009.826700 19.368206 -97.635020 0.00000037 up 7.010e-07
2400/1 -7.862251 0.301940 2350.604075 20.190391 12051.973370 0.00001275 up 2.220e-05
2400/2 -7.833306 0.300358 2338.282855 20.933093 1168.891548 0.00000919 up 3.180e-05
2400/3 -7.886424 0.304050 2367.029520 20.055796 -681.899549 0.00000616 up 1.650e-06
2400/4 -7.894564 0.306032 2382.457055 20.072144 -329.162618 0.00000312 up 6.420e-07
2400/5 -7.880417 0.310753 2419.211560 20.410949 358.364369 0.00000639 up 5.420e-06
2400/6 -7.899043 0.304492 2370.467010 20.022255 118.264734 0.00000363 up 5.540e-07
2400/7 -7.896879 0.306930 2389.447745 19.946538 3508.665510 0.00000048 up 2.910e-06
2400/8 -7.894849 0.302798 2357.281710 20.131475 1026.579898 0.00000247 up 1.510e-06
2600/1 -7.839917 0.336516 2619.775130 20.708454 4819.478845 0.00000349 up 1.350e-05
2600/2 -7.861446 0.332474 2588.304605 20.558790 4889.918148 -0.00000012 down 1.920e-06
2600/3 -7.843753 0.330994 2576.782285 20.456578 2316.868375 0.00000558 up 8.700e-06
2600/4 -7.813903 0.335066 2608.487550 20.855577 4542.473770 0.00000780 up 2.260e-05
2800/1 -7.765776 0.363026 2826.154710 21.295804 7601.122670 0.00000498 up 3.730e-05
2800/2 -7.755744 0.359240 2796.680855 21.543534 4599.630058 0.00000640 up 3.270e-05
2800/3 -7.773839 0.361949 2817.770120 21.026050 9582.337335 0.00001234 up 4.970e-05
2800/4 -7.752245 0.361025 2810.579660 21.388882 3907.593258 0.00000675 up 4.940e-05
500/1 -8.316307 0.062391 485.713943 16.966501 -194.060716 0.00000042 up 1.310e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
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 | 5 | 3 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2455.03 K
Uncertainty = 107.91 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 65
Total wall time = 9:47:58
Total seconds = 35278
Total GPU hours = 9.80
====================================
La2 O3 1.0 3.9307784799999999 0.0000000000000000 0.0000000000000000 -1.9653892399999999 3.4041526300000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 6.1119535200000001 La O 2 3 direct 0.6666670000000000 0.3333330000000000 0.7537643200000000 La 0.3333330000000000 0.6666670000000000 0.2462356800000000 La 0.6666670000000000 0.3333330000000000 0.3541093500000000 O 0.3333330000000000 0.6666670000000000 0.6458906500000000 O -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 O
No output files have been received yet.