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 0.0000000000000000 12.105204980000000
4.7285431000000004 10.419514039999999 0.0000000000000000
-9.4570862000000009 5.2097570199999996 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.105 11.442 10.797 85.560 90.000 90.000
In UNIT-cell, number of atoms: 8 4 total: 12
Inverse Matrix is:
0.0000000000000000 4.2296325902157886E-002 -8.4592651804315772E-002
-0.0000000000000000 7.6779012622742226E-002 3.8389506311371113E-002
8.2609092671473289E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 80 40 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps
['Mo', 'C']
elements: ['Mo', 'C']
counts: [80, 40]
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 = -21367.633800
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 14832.617000
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -3487.813642
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 38218.424200
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -36267.582900
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 972.247200
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 49484.013500
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -15744.260290
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 16068.913240
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = 941.716320
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 26923.383000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -34021.166600
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -1749.570541
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/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 = 6628.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6640.3117179897008
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 36555.014400
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -8465.166300
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 18311.312200
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -2142.626070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/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 = 10792.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10804.215597516764
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 15598.417770
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -27401.501210
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -4812.738250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/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 = 10861.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10852.305687209377
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -1167.183396
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -322.010480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2577.333020
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 6921.547320
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -46686.145100
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -18623.661910
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = -5051.900900
New scale = 1.0150000000000006
==============================
Iteration 5
Current scale = 1.0150000000000006
Pressure = 19899.728700
Step reduced to 0.0025
New scale = 1.0175000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 14157.219650
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -37439.693700
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -9869.973810
New scale = 1.0175000000000007
==============================
Iteration 4
Current scale = 1.0175000000000007
Pressure = 16579.781900
Step reduced to 0.0025
New scale = 1.0200000000000007
==============================
Iteration 5
Current scale = 1.0200000000000007
Pressure = 3051.311126
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 1514.273338
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
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 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2413.52 K
Uncertainty = 9172.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9201.2180666978893
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 2784.753462
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 13548.049390
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
/projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps
['Mo', 'C']
elements: ['Mo', 'C']
counts: [80, 40]
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/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 3 | 1 | 4
2800 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2403.01 K
Uncertainty = 7814.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2403.0098420910967 7801.3413139761815
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 2 2
=== 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 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 9015.566770
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -45103.390800
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -15101.440101
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -2895.546156
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 7444.082013
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -33931.228890
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -12059.364270
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 2822.692588
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/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/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 = 2502.40 K
Uncertainty = 179.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.3719324869953 179.64394064277505
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 2502.3719324869953 179.64394064277505
possibilities:
current fit
0 2502.3719324869953 179.64394064277505
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: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 3231.937821
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 9154.058370
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -40091.606900
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = -12868.776150
New scale = 1.020000000000001
==============================
Iteration 4
Current scale = 1.020000000000001
Pressure = 5638.125630
Step reduced to 0.0025
New scale = 1.0225000000000009
==============================
Iteration 5
Current scale = 1.0225000000000009
Pressure = -1718.067040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = -11377.384570
Step reduced to 0.005
New scale = 1.017500000000001
==============================
Iteration 2
Current scale = 1.017500000000001
Pressure = 22737.475300
Step reduced to 0.0025
New scale = 1.020000000000001
==============================
Iteration 3
Current scale = 1.020000000000001
Pressure = 8954.021921
New scale = 1.0225000000000009
==============================
Iteration 4
Current scale = 1.0225000000000009
Pressure = -6246.813910
Step reduced to 0.00125
New scale = 1.0212500000000009
==============================
Iteration 5
Current scale = 1.0212500000000009
Pressure = 6988.882463
Step reduced to 0.000625
New scale = 1.021875000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.021875000000001
==============================
Iteration 1
Current scale = 1.021875000000001
Pressure = 4902.318520
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: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = -1184.640516
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = -5979.664944
Step reduced to 0.005
New scale = 1.0150000000000008
==============================
Iteration 2
Current scale = 1.0150000000000008
Pressure = 21009.023600
Step reduced to 0.0025
New scale = 1.0175000000000007
==============================
Iteration 3
Current scale = 1.0175000000000007
Pressure = 7122.617950
New scale = 1.0200000000000007
==============================
Iteration 4
Current scale = 1.0200000000000007
Pressure = -1642.706974
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
/projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps
['Mo', 'C']
elements: ['Mo', 'C']
counts: [80, 40]
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/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
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 | 3 | 6
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2377.69 K
Uncertainty = 69.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2378.2982527930390 69.609611798341504
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 3 6
2600 0 4 4
2800 0 4 4
current fit
1 2378.2982527930390 69.609611798341504
possibilities:
current fit
0 2378.2982527930390 69.609611798341504
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 -10.256104 0.129731 1007.841111 12.795134 -1917.175475 0.00000023 up 1.280e-08
1500/1 -10.176557 0.195410 1518.082030 12.993735 -6142.007072 -0.00001649 down 6.080e-07
2000/1 -10.086964 0.257429 1999.887300 13.121150 6702.696784 -0.00002173 down 3.150e-07
2000/2 -10.101558 0.255525 1985.095685 13.045249 18472.301190 -0.00001422 down 1.860e-08
2000/3 -10.104679 0.252269 1959.807105 13.037444 20972.235243 -0.00000569 down 6.720e-08
2000/4 -10.080960 0.256677 1994.046580 13.127657 11659.009910 -0.00002124 down 6.080e-07
2400/1 -9.868302 0.312380 2426.789185 13.451868 -694.848333 -0.00001013 down 1.030e-05
2400/2 -10.029851 0.305871 2376.225785 13.240419 7817.658749 -0.00002304 down 1.350e-07
2400/3 -9.993600 0.310214 2409.957930 13.334413 -5411.565120 -0.00002360 down 3.740e-07
2400/4 -10.020887 0.311158 2417.294890 13.212710 11937.006560 -0.00002527 down 1.590e-07
2400/5 -9.949703 0.318546 2474.689550 13.413551 -9024.356182 -0.00002287 down 7.470e-06
2400/6 -9.921222 0.317264 2464.734315 13.380425 346.861696 -0.00001104 down 1.030e-05
2600/1 -9.765351 0.330442 2567.106335 13.593267 -893.813691 0.00000558 up 1.910e-05
2600/2 -9.794722 0.338315 2628.269405 13.511321 6520.738572 0.00000076 up 1.000e-05
2600/3 -9.758389 0.330829 2570.111300 13.476922 14542.758395 0.00001447 up 2.240e-05
2600/4 -9.785091 0.330926 2570.863220 13.503369 7523.422881 0.00000757 up 1.600e-05
2800/1 -9.648427 0.358744 2786.973115 13.793477 -3240.338849 0.00001333 up 2.440e-05
2800/2 -9.619978 0.361819 2810.864260 13.891359 -6021.719685 0.00000393 up 5.200e-05
2800/3 -9.631983 0.360663 2801.881790 13.835986 3296.239830 0.00001307 up 4.430e-05
2800/4 -9.622111 0.356650 2770.707790 13.848114 2673.904788 0.00001225 up 3.090e-05
500/1 -10.351583 0.064807 503.469327 12.611021 -2195.063179 0.00000000 up 2.530e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
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 | 3 | 6
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2378.05 K
Uncertainty = 69.27 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/cost_table.out
Collected 81 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 81
Total wall time = 59:36:16
Total seconds = 214576
Total GPU hours = 59.60
====================================
=== PBE correction ===
N rows with PBE energy = 6
MT_LMP = 2378.0456894981835
STD_LMP = 69.27335614203878
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.01236194
PBE_energy_eV_per_atom = -10.04919694
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.94628778
PBE_energy_eV_per_atom = -9.98006391
DH_LMP_raw_PBE = 0.06607417 eV/atom
DH_LMP_PBE = 0.06607417 eV/atom
DH_PBE = 0.06913303 eV/atom
Cp_solid_PBE = 1.75617520e-04 eV/atom/K
Cp_liquid_PBE = 8.11803559e-04 eV/atom/K
Cp_avg_PBE = 2.63426280e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.06913303 eV/atom
MT_PBE = 2488.13593191 K
Mo8 C4 1.0 4.7285431000000004 -0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2097570199999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.0526024899999999 Mo C 8 4 direct 0.2455484900000000 0.0795088700000000 0.1220236400000000 Mo 0.7455484900000000 0.9204911300000000 0.3779763600000000 Mo 0.2544515100000000 0.5795088700000000 0.3779763600000000 Mo 0.7544515100000000 0.4204911300000000 0.1220236400000000 Mo 0.2455484900000000 0.5795088700000000 0.8779763600000000 Mo 0.7455484900000000 0.4204911300000000 0.6220236400000000 Mo 0.2544515100000000 0.0795088700000000 0.6220236400000000 Mo 0.7544515100000000 0.9204911300000000 0.8779763600000000 Mo 0.5000000000000000 0.7500000000000000 0.1225193000000000 C 0.0000000000000000 0.2500000000000000 0.3774807000000000 C 0.5000000000000000 0.2500000000000000 0.8774807000000000 C 0.0000000000000000 0.7500000000000000 0.6225193000000000 C
No output files have been received yet.