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 8.3052168599999998 -8.3052168599999998
0.0000000000000000 8.3052168599999998 8.3052168599999998
12.457825289999999 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.745 11.745 12.458 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 6 total: 7
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.0270831924630401E-002
6.0203123943472797E-002 6.0203123943472797E-002 -0.0000000000000000
-6.0203123943472797E-002 6.0203123943472797E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 144 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps
['La', 'B']
elements: ['La', 'B']
counts: [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 = 9990.195840
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -41757.936000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -16816.029700
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9990.195840
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -3439.934377
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 = 12269.680440
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -39040.088300
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -13737.143840
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 12269.684260
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = -1272.871750
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000003
==============================
Iteration 1
Current scale = 1.0050000000000003
Pressure = 39785.193800
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = -8437.911860
Step reduced to 0.005
New scale = 1.0100000000000005
==============================
Iteration 3
Current scale = 1.0100000000000005
Pressure = 16642.763890
Step reduced to 0.0025
New scale = 1.0125000000000004
==============================
Iteration 4
Current scale = 1.0125000000000004
Pressure = 9653.634300
New scale = 1.0150000000000003
==============================
Iteration 5
Current scale = 1.0150000000000003
Pressure = -10483.350120
Step reduced to 0.00125
New scale = 1.0137500000000004
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0137500000000004
==============================
Iteration 1
Current scale = 1.0137500000000004
Pressure = 24722.606540
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = -9546.205770
Step reduced to 0.005
New scale = 1.0187500000000005
==============================
Iteration 3
Current scale = 1.0187500000000005
Pressure = 15855.715450
Step reduced to 0.0025
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = -7341.327008
Step reduced to 0.00125
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = 6116.944829
Step reduced to 0.000625
New scale = 1.0206250000000006
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 = 6625.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.5146388104877
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: 1.0206250000000006
==============================
Iteration 1
Current scale = 1.0206250000000006
Pressure = 40679.205450
New scale = 1.0306250000000006
==============================
Iteration 2
Current scale = 1.0306250000000006
Pressure = 8513.714240
New scale = 1.0406250000000006
==============================
Iteration 3
Current scale = 1.0406250000000006
Pressure = -11908.309285
Step reduced to 0.005
New scale = 1.0356250000000007
==============================
Iteration 4
Current scale = 1.0356250000000007
Pressure = 2959.402800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9741.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9728.3559168015599
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0356250000000007
==============================
Iteration 1
Current scale = 1.0356250000000007
Pressure = 36148.843500
New scale = 1.0456250000000007
==============================
Iteration 2
Current scale = 1.0456250000000007
Pressure = 24004.393300
New scale = 1.0556250000000007
==============================
Iteration 3
Current scale = 1.0556250000000007
Pressure = -12335.432450
Step reduced to 0.005
New scale = 1.0506250000000008
==============================
Iteration 4
Current scale = 1.0506250000000008
Pressure = -1425.977260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14284.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14283.074530418600
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0506250000000008
==============================
Iteration 1
Current scale = 1.0506250000000008
Pressure = -12373.326240
Step reduced to 0.005
New scale = 1.045625000000001
==============================
Iteration 2
Current scale = 1.045625000000001
Pressure = -1130.449339
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14381.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14409.984274249553
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0356250000000007
==============================
Iteration 1
Current scale = 1.0356250000000007
Pressure = 10582.232020
New scale = 1.0456250000000007
==============================
Iteration 2
Current scale = 1.0456250000000007
/projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps
['La', 'B']
elements: ['La', 'B']
counts: [24, 144]
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/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14408.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14377.838223712761
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0356250000000007
==============================
Iteration 1
Current scale = 1.0356250000000007
Pressure = 7311.939410
New scale = 1.0456250000000007
==============================
Iteration 2
Current scale = 1.0456250000000007
Pressure = -11636.339320
Step reduced to 0.005
New scale = 1.0406250000000008
==============================
Iteration 3
Current scale = 1.0406250000000008
Pressure = -10372.337810
New scale = 1.035625000000001
==============================
Iteration 4
Current scale = 1.035625000000001
Pressure = -3187.038890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.035625000000001
==============================
Iteration 1
Current scale = 1.035625000000001
Pressure = -3313.775222
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.035625000000001
==============================
Iteration 1
Current scale = 1.035625000000001
Pressure = 4745.557990
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.045625000000001
==============================
Iteration 1
Current scale = 1.045625000000001
Pressure = -5802.631980
Step reduced to 0.005
New scale = 1.040625000000001
==============================
Iteration 2
Current scale = 1.040625000000001
Pressure = 10121.250830
Step reduced to 0.0025
New scale = 1.043125000000001
==============================
Iteration 3
Current scale = 1.043125000000001
Pressure = -2481.940943
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.043125000000001
==============================
Iteration 1
Current scale = 1.043125000000001
Pressure = 2887.134654
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.043125000000001
==============================
Iteration 1
Current scale = 1.043125000000001
Pressure = -1327.080856
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2700.15 K
Uncertainty = 440.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2702.0856992633576 442.11543288739080
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0206250000000006
==============================
Iteration 1
Current scale = 1.0206250000000006
Pressure = 19327.626980
New scale = 1.0306250000000006
==============================
Iteration 2
Current scale = 1.0306250000000006
Pressure = -7540.895329
Step reduced to 0.005
New scale = 1.0256250000000007
==============================
Iteration 3
Current scale = 1.0256250000000007
/projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps
['La', 'B']
elements: ['La', 'B']
counts: [24, 144]
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/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2703.65 K
Uncertainty = 440.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2700.6575981901092 440.38617450362011
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0206250000000006
==============================
Iteration 1
Current scale = 1.0206250000000006
Pressure = 28668.053290
New scale = 1.0306250000000006
==============================
Iteration 2
Current scale = 1.0306250000000006
Pressure = 1955.841448
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2745.98 K
Uncertainty = 246.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2746.4774145843335 244.24017309161772
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 2 2 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0306250000000006
==============================
Iteration 1
Current scale = 1.0306250000000006
Pressure = -4365.476905
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0306250000000006
==============================
Iteration 1
Current scale = 1.0306250000000006
Pressure = -2603.222980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0306250000000006
==============================
Iteration 1
Current scale = 1.0306250000000006
Pressure = -9302.859440
Step reduced to 0.005
New scale = 1.0256250000000007
==============================
Iteration 2
Current scale = 1.0256250000000007
Pressure = 13578.530490
Step reduced to 0.0025
New scale = 1.0281250000000006
==============================
Iteration 3
Current scale = 1.0281250000000006
Pressure = 8753.043210
New scale = 1.0306250000000006
==============================
Iteration 4
Current scale = 1.0306250000000006
Pressure = -8358.877812
Step reduced to 0.00125
New scale = 1.0293750000000006
==============================
Iteration 5
Current scale = 1.0293750000000006
Pressure = -4753.823380
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2798.52 K
Uncertainty = 113.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.7957483089285 114.26561238104478
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2799.7957483089285 114.26561238104478
possibilities:
current fit
0 2799.7957483089285 114.26561238104478
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 -6.855544 0.128836 999.694543 10.628564 -2226.935515 -0.00000017 down 1.510e-08
1500/1 -6.745068 0.192184 1491.237485 10.783810 2218.992968 -0.00000019 down 2.360e-08
2000/1 -6.682892 0.257357 1996.942000 10.827968 12960.336820 -0.00000450 down 8.360e-08
2400/1 -6.594026 0.313921 2435.848975 10.961764 13738.407095 -0.00001103 down 1.870e-07
2400/2 -6.598721 0.316735 2457.683505 10.995560 11687.346490 -0.00001586 down 1.690e-07
2400/3 -6.614684 0.309639 2402.620155 10.887264 23342.947050 -0.00000344 down 6.730e-08
2400/4 -6.592349 0.310282 2407.610285 11.001450 6806.014289 -0.00001427 down 3.200e-07
2800/1 -6.485879 0.363776 2822.690665 11.382514 -16405.245450 -0.00002270 down 1.630e-07
2800/2 -6.500739 0.364313 2826.862485 11.310617 -7765.137414 -0.00002690 down 2.080e-07
2800/3 -6.304881 0.362715 2814.464025 11.816708 -16190.585370 -0.00000771 down 1.430e-05
2800/4 -6.318438 0.368027 2855.680185 11.714741 -11872.110638 -0.00000418 down 1.000e-05
3200/1 -5.924963 0.412446 3200.344765 12.548121 24301.326595 0.00001020 up 1.090e-04
3200/2 -5.950891 0.408067 3166.364680 12.253149 30039.708935 0.00003558 up 4.410e-05
3200/3 -5.935393 0.410266 3183.433980 12.439424 23947.649610 0.00003015 up 9.900e-05
3200/4 -5.917199 0.406871 3157.085510 12.622079 12619.456292 0.00001068 up 1.080e-04
3600/1 -5.842418 0.461226 3578.853485 13.018535 14759.380437 0.00000343 up 1.150e-04
500/1 -6.925377 0.064222 498.326729 10.484906 2871.306349 0.00000020 up 1.800e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.89 K
Uncertainty = 114.16 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 67
Total wall time = 74:31:35
Total seconds = 268295
Total GPU hours = 74.53
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2799.891381799052
STD_LMP = 114.1598803227013
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.56755680
PBE_energy_eV_per_atom = -6.55024921
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.05553150
PBE_energy_eV_per_atom = -6.02479025
DH_LMP_raw_PBE = 0.51202530 eV/atom
DH_LMP_PBE = 0.36620515 eV/atom
DH_PBE = 0.37963881 eV/atom
Cp_solid_PBE = 1.82275191e-04 eV/atom/K
Cp_liquid_PBE = 6.15118490e-04 eV/atom/K
Cp_avg_PBE = 2.73412786e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.52545897 eV/atom
MT_PBE = 2902.60105176 K
La1 B6 1.0 4.1526084299999999 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.1526084299999999 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 4.1526084299999999 La B 1 6 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 La 0.8001218200000000 0.5000000000000000 0.5000000000000000 B 0.1998781800000000 0.5000000000000000 0.5000000000000000 B 0.5000000000000000 0.5000000000000000 0.8001218200000000 B 0.5000000000000000 0.5000000000000000 0.1998781800000000 B 0.5000000000000000 0.1998781800000000 0.5000000000000000 B 0.5000000000000000 0.8001218200000000 0.5000000000000000 B
No output files have been received yet.