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 7.7591038000000001 -8.5717752399999991
0.0000000000000000 7.7591038000000001 8.5717752399999991
11.638655700000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.562 11.562 11.639 90.000 90.000 95.698
In UNIT-cell, number of atoms: 1 1 3 total: 5
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5920575861695089E-002
6.4440431896271314E-002 6.4440431896271314E-002 -0.0000000000000000
-5.8330974156527236E-002 5.8330974156527236E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 24 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 24958.360300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -985.354831
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 11111.267156
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -8552.169400
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -416.822090
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 55985.654400
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 37742.468500
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 26685.363500
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 16794.863800
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = 9820.982460
New scale = 1.0650000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 18739.072500
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = 4104.014500
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7590.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7601.3738236796644
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 29974.248180
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 14371.922250
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 3390.269390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7358.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7339.8457228553807
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 9591.663340
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 2197.640464
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/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
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1387.72 K
Uncertainty = 7127.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7127.9421792611192
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -1391.847600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 5979.347400
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -5893.283830
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -756.044330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -9330.380400
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -2595.193990
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 1549.087380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -1376.691420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 221.272400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1398.54 K
Uncertainty = 94.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1398.4378487697375 94.383568633753740
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 7988.667230
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -1174.153518
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -7073.805733
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -6375.286688
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 2598.329470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 5910.055996
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 1118.415570
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1317.27 K
Uncertainty = 7087.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1317.2707350000001 7105.1338898307977
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 3 1 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -25860.340340
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -23665.728780
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
/projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1317.27 K
Uncertainty = 7086.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1317.2707350000001 7102.0044136436018
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 3 1 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -25841.118810
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -23654.153710
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -26804.213230
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = -17635.746647
New scale = 1.0250000000000008
==============================
Iteration 5
Current scale = 1.0250000000000008
Pressure = -14048.849180
New scale = 1.020000000000001
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1332.10 K
Uncertainty = 7060.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1332.0970299999999 7057.7421600448697
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 4
1375 3 1 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.020000000000001
==============================
Iteration 1
Current scale = 1.020000000000001
Pressure = -2957.121775
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.020000000000001
==============================
Iteration 1
Current scale = 1.020000000000001
Pressure = -9913.000178
Step reduced to 0.005
New scale = 1.015000000000001
==============================
Iteration 2
Current scale = 1.015000000000001
Pressure = -1619.710500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.015000000000001
==============================
Iteration 1
Current scale = 1.015000000000001
Pressure = -1047.271315
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1340.25 K
Uncertainty = 2590.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1340.2548491235000 2600.8331021584904
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 3 1 4
1500 0 4 4
2000 0 1 1
current fit
1 1340.2548491235000 2600.8331021584904
possibilities:
current fit
1 1340.2548491235000 2596.6085581037178
possibilities:
500.00000000000000 2 0 2
1 1339.9664631720000 2281.9089327439779
1000.0000000000000 2 0 2
1 1342.0356499680001 1986.7659224915424
1000.0000000000000 2 0 2
1 1342.0356499680001 1979.5681315728089
1125.0000000000000 8 0 8
1 1392.9616580799825 133.14492283156881
1125.0000000000000 6 2 8
1 1295.9046429999999 3315.3363466846813
1250.0000000000000 4 4 8
1 1310.2671748769999 2542.0389981769076
1250.0000000000000 6 2 8
1 1483.6463116901475 308.22477042628208
1375.0000000000000 6 2 8
1 1385.9012393420001 6907.4267994487564
1375.0000000000000 3 5 8
1 1298.6286270919807 70.866671698518545
1500.0000000000000 0 8 8
1 1322.2104500273374 61.967472543723090
1500.0000000000000 3 5 8
1 1417.9255800000001 6895.4049110961905
2000.0000000000000 0 2 2
1 1399.6368122088190 200.07798319463421
750.00000000000000 4 0 4
1 1420.6911062460963 240.61939164104760
1062.5000000000000 4 0 4
1 1388.8226738469141 135.85541856065959
1187.5000000000000 3 1 4
1 1324.0222566000002 2419.0117373343055
1312.5000000000000 2 2 4
1 1326.6880898400000 2169.6958376357261
1437.5000000000000 1 3 4
1 1362.9463288469260 133.77943163664901
1750.0000000000000 0 4 4
1 1339.2270572501634 69.348664037396674
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = 8139.270370
New scale = 1.0850000000000002
==============================
Iteration 2
Current scale = 1.0850000000000002
Pressure = 2257.382300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1399.03 K
Uncertainty = 197.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1399.0203729804412 198.05311980305089
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 3 1 4
1500 0 4 4
2000 0 2 2
current fit
1 1399.0203729804412 198.05311980305089
possibilities:
current fit
1 1399.4206174336416 199.90229041436956
possibilities:
500.00000000000000 2 0 2
1 1390.3934910771402 176.71402239413160
1000.0000000000000 2 0 2
1 1379.1851073641333 135.85027571031102
1000.0000000000000 2 0 2
1 1379.5285034058268 136.68729205289901
1125.0000000000000 8 0 8
1 1372.3347154491330 88.080529755137505
1125.0000000000000 6 2 8
1 1290.2658400000000 3155.6295942463239
1250.0000000000000 4 4 8
1 1443.2788302908211 360.60836817753983
1250.0000000000000 6 2 8
1 1401.4357205002227 107.50432858183680
1375.0000000000000 6 2 8
1 1378.0735103850000 2078.1671254650164
1375.0000000000000 3 5 8
1 1297.4220201321191 63.748098875302468
1500.0000000000000 0 8 8
1 1321.1720937413738 59.808746139361453
1500.0000000000000 3 5 8
1 1417.9255800000001 6947.6723152348150
2000.0000000000000 0 4 4
1 1351.5764928113056 84.972372349954398
750.00000000000000 4 0 4
1 1370.9898906559820 116.83464874854535
1062.5000000000000 4 0 4
1 1368.5311609041710 91.265031936774861
1187.5000000000000 3 1 4
1 1416.6370915161369 238.91553048975072
1312.5000000000000 2 2 4
1 1380.9241913857675 167.76461966755045
1437.5000000000000 1 3 4
1 1344.0369704168827 85.902502244180909
1750.0000000000000 0 4 4
1 1337.9124888559541 66.604743852758006
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -4225.241010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1378.47 K
Uncertainty = 134.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1378.8554424210361 135.62447549577257
500 1 0 1
1000 2 0 2
1125 4 0 4
1250 2 2 4
1375 3 1 4
1500 0 4 4
2000 0 2 2
current fit
1 1378.8554424210361 135.62447549577257
possibilities:
current fit
1 1379.2220793550753 136.33087450799928
possibilities:
500.00000000000000 2 0 2
1 1377.7494183015979 132.21314264572763
1000.0000000000000 4 0 4
1 1369.0471693067693 102.07304607223540
1000.0000000000000 4 0 4
1 1369.1704395756335 101.94172561875321
1125.0000000000000 8 0 8
1 1371.1760140700057 85.058206484502364
1125.0000000000000 6 2 8
1 1296.1419506249999 2588.7358618941025
1250.0000000000000 4 4 8
1 1368.6577314210404 164.47503279626076
1250.0000000000000 6 2 8
1 1396.5867552007749 96.497586789556507
1375.0000000000000 6 2 8
1 1521.1765851530713 387.66422574482647
1375.0000000000000 3 5 8
1 1300.3057199542170 58.682931593343710
1500.0000000000000 0 8 8
1 1323.4266299995525 56.736611276011743
1500.0000000000000 3 5 8
1 1412.8098211199999 6868.9450635759677
2000.0000000000000 0 4 4
1 1352.2105002214380 79.890440784214405
750.00000000000000 4 0 4
1 1369.0820660206214 107.41226644922644
1062.5000000000000 4 0 4
1 1367.4191053519105 86.664698782440382
1187.5000000000000 3 1 4
1 1387.1878158023551 159.32578143592283
1312.5000000000000 2 2 4
1 1364.5565870598566 116.12232805288062
1437.5000000000000 1 3 4
1 1345.4396848990571 76.371648393445611
1750.0000000000000 0 4 4
1 1339.4305491019197 64.361275235879376
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = 1498.984500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = 3603.956300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1352.14 K
Uncertainty = 80.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1352.3954015506738 79.965278363173297
500 1 0 1
1000 2 0 2
1125 4 0 4
1250 2 2 4
1375 3 1 4
1500 0 4 4
2000 0 4 4
current fit
1 1352.3954015506738 79.965278363173297
possibilities:
current fit
1 1352.4984823129494 80.113670194753610
possibilities:
500.00000000000000 2 0 2
1 1352.6043241572595 79.747622433114586
1000.0000000000000 4 0 4
1 1353.9587567242595 74.588102391961129
1000.0000000000000 4 0 4
1 1353.6253645030542 74.869826150848567
1125.0000000000000 8 0 8
1 1360.1221821494087 67.643813574484909
1125.0000000000000 6 2 8
1 1332.0794323000930 147.89782840551396
1250.0000000000000 4 4 8
1 1329.6022730918639 78.889793937101871
1250.0000000000000 6 2 8
1 1381.1032303385593 68.486170077729696
1375.0000000000000 6 2 8
1 1397.1571656849792 88.535136803988422
1375.0000000000000 3 5 8
1 1299.5474595851679 54.845352372625300
1500.0000000000000 0 8 8
1 1322.2464936811523 54.759381467637276
1500.0000000000000 3 5 8
1 1475.1224948940653 207.26249318288768
2000.0000000000000 0 8 8
1 1342.5753936822214 65.409367924447878
750.00000000000000 4 0 4
1 1352.0396991102186 77.206935267998830
1062.5000000000000 4 0 4
1 1356.6582588453591 69.692386634777506
1187.5000000000000 3 1 4
1 1348.9039685108128 81.815139480688728
1312.5000000000000 2 2 4
1 1342.7132304477389 71.335931466326841
1437.5000000000000 1 3 4
1 1339.6232723917051 64.498209235048549
1750.0000000000000 0 4 4
1 1337.2824270049923 61.479098359099652
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 8 MD duplicate(s) at 1500.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 8
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1400 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 3422.948800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1500 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 2790.753380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1600 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 5565.414280
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = -4352.927380
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 6 | 6
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1332.45 K
Uncertainty = 62.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1332.6122147828194 62.462076302611692
500 1 0 1
1000 2 0 2
1125 4 0 4
1250 2 2 4
1375 3 1 4
1500 0 6 6
2000 0 4 4
current fit
1 1332.6122147828194 62.462076302611692
possibilities:
current fit
1 1332.6387477499095 62.654932029124353
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 -7.467923 0.129596 1006.789596 13.842945 2682.180415 -0.00000046 down 1.050e-07
1000/2 -7.466127 0.128619 999.201746 13.849238 2364.046145 -0.00000008 down 5.950e-08
1125/1 -7.442644 0.145349 1129.175450 14.290333 -263.233236 -0.00000122 down 8.100e-08
1125/2 -7.426094 0.143618 1115.729190 14.022772 2263.249274 0.00000004 up 7.060e-08
1125/3 -7.446637 0.144187 1120.147950 13.971130 927.084253 0.00000057 up 1.120e-07
1125/4 -7.447266 0.145989 1134.148180 13.984272 1194.858849 -0.00000035 down 1.610e-07
1250/1 -7.401702 0.160319 1245.468410 14.928742 -2719.988436 0.00000029 up 3.010e-07
1250/2 -7.355437 0.159266 1237.287690 16.620314 6794.794545 0.00000221 up 4.240e-06
1250/3 -7.404398 0.164369 1276.933075 15.132424 -8467.324395 -0.00000398 down 5.360e-07
1250/4 -7.358758 0.159682 1240.520290 16.625036 9860.304330 0.00000091 up 9.270e-06
1375/1 -7.332216 0.178239 1384.684390 16.306093 14655.887270 0.00000143 up 8.820e-07
1375/2 -7.333509 0.175959 1366.973650 16.804561 11360.735058 0.00000188 up 4.230e-06
1375/3 -7.339196 0.175754 1365.384255 16.676819 7476.293890 0.00000196 up 9.840e-08
1375/4 -7.335156 0.177572 1379.503540 16.878993 11729.546155 0.00000202 up 1.590e-06
1500/1 -7.301544 0.196517 1526.681040 18.567886 8919.358358 -0.00000134 down 1.070e-05
1500/2 -7.295289 0.191493 1487.653220 18.538995 11766.525245 0.00000301 up 1.620e-05
1500/3 -7.295056 0.194214 1508.794945 18.337476 8146.132135 -0.00000047 down 6.800e-06
1500/4 -7.296893 0.191824 1490.225790 18.582914 11725.089545 0.00000086 up 1.440e-05
1500/5 -7.294622 0.194770 1513.108680 18.354136 12815.280500 0.00000248 up 1.610e-05
1500/6 -7.299127 0.188679 1465.789535 18.074474 13903.452070 0.00000229 up 8.400e-06
2000/1 -7.202332 0.253776 1971.511120 19.037072 12955.618427 0.00000307 up 2.870e-05
2000/2 -7.204951 0.257652 2001.624305 19.337038 6302.997702 0.00000022 up 4.840e-05
2000/3 -7.204742 0.258886 2011.212890 19.312715 9895.530313 0.00000178 up 1.530e-05
2000/4 -7.206548 0.256232 1990.590345 19.238570 13941.114180 0.00000100 up 3.510e-05
500/1 -7.518375 0.064463 500.796185 13.711905 -1069.906099 0.00000007 up 1.490e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 3 | 1 | 4
1500 | 0 | 6 | 6
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1332.84 K
Uncertainty = 62.58 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/cost_table.out
Collected 74 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 74
Total wall time = 57:40:39
Total seconds = 207639
Total GPU hours = 57.68
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1332.8393656101766
STD_LMP = 62.58444282152818
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.39728472
PBE_energy_eV_per_atom = -7.39878464
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.35000389
PBE_energy_eV_per_atom = -7.34605290
DH_LMP_raw_PBE = 0.04728083 eV/atom
DH_LMP_PBE = 0.03633175 eV/atom
DH_PBE = 0.04178266 eV/atom
Cp_solid_PBE = 1.85842403e-04 eV/atom/K
Cp_liquid_PBE = 2.08324766e-04 eV/atom/K
Cp_avg_PBE = 1.97083584e-04 eV/atom/K
DeltaT_PBE = 55.56 K
DH_raw_PBE = 0.05273175 eV/atom
MT_PBE = 1532.80745847 K
Ti1 Pb1 O3 1.0 3.8795519000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8795519000000001 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.2858876199999996 Ti Pb O 1 1 3 direct 0.5000000000000000 0.5000000000000000 0.5825144400000000 Ti -0.0000000000000000 0.0000000000000000 0.1235879500000000 Pb -0.0000000000000000 0.5000000000000000 0.4941576500000000 O 0.5000000000000000 0.0000000000000000 0.4941576500000000 O 0.5000000000000000 0.5000000000000000 0.9957823200000000 O
No output files have been received yet.