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:
4.4192172232000004 -4.7470016280000005 -10.149509788100000
-8.2071143506999995 -8.8158564286000001 0.0000000000000000
-5.0505311426999988 4.0688548005999996 -10.149509788100000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.045 12.045 12.045 87.796 64.971 87.796
In UNIT-cell, number of atoms: 12 18 30 total: 60
Inverse Matrix is:
5.6571124414567041E-002 -5.6571124414567041E-002 -5.6571124414567041E-002
-5.2664842126037094E-002 -6.0767132191948112E-002 5.2664842126037094E-002
-4.9263445405701191E-002 3.7895020447706053E-003 -4.9263480611205605E-002
In SUPER-cell, number of atoms: 24 36 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [24, 36, 60]
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 = -11014.644300
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 17028.238150
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 2974.821606
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 = 25486.767900
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -33127.232400
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -3966.015488
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 = 19957.706950
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -34027.191500
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -8477.457331
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 19957.613510
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 5755.142710
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 15164.259220
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -36219.437600
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -6989.740805
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 15566.722100
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 2280.802540
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/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 = 6623.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.2456445155021
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 48397.432290
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 7002.829362
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -43382.659900
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = -19995.803570
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = -3519.004314
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/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 = 9750.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9743.3708917062122
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 38136.020900
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -8029.948879
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 11142.237690
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 10631.347310
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 5294.789040
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12792.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12750.581064901891
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 34135.927400
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 3291.839783
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17692.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17737.181288905249
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -13998.983150
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -4202.171540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16674.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16733.148649521689
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -6761.730520
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 17108.199640
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -2695.148930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 5384.150610
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -13233.913490
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 1265.753220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 8619.934470
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -18531.583182
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -13472.734400
New scale = 1.040000000000001
==============================
Iteration 4
Current scale = 1.040000000000001
Pressure = -8078.155673
New scale = 1.035000000000001
==============================
Iteration 5
Current scale = 1.035000000000001
Pressure = 12228.580400
Step reduced to 0.0025
New scale = 1.037500000000001
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 11180.392000
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -15354.848777
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -13475.055940
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 29237.691900
Step reduced to 0.0025
New scale = 1.0450000000000006
==============================
Iteration 5
Current scale = 1.0450000000000006
Pressure = -2627.922470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -3809.689011
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 11002.654574
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -16173.728881
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -8374.802210
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = 4760.135910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4418.19 K
Uncertainty = 10986.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4418.1949497268688 10963.606044644708
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 3 1 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 42243.314400
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = 15942.980000
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = 4210.853350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 3 | 1 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4420.49 K
Uncertainty = 14142.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4420.4903335631188 14148.517310463130
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 3 1 4
5000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = -9936.879068
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = 12703.730850
Step reduced to 0.0025
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = -10343.926410
Step reduced to 0.00125
New scale = 1.061250000000001
==============================
Iteration 4
Current scale = 1.061250000000001
Pressure = -5367.725476
New scale = 1.060000000000001
==============================
Iteration 5
Current scale = 1.060000000000001
Pressure = -5607.496060
New scale = 1.058750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.058750000000001
==============================
Iteration 1
Current scale = 1.058750000000001
Pressure = -5785.337360
Step reduced to 0.005
New scale = 1.053750000000001
==============================
Iteration 2
Current scale = 1.053750000000001
Pressure = 5708.717270
Step reduced to 0.0025
New scale = 1.056250000000001
==============================
Iteration 3
Current scale = 1.056250000000001
Pressure = 25312.324690
New scale = 1.058750000000001
==============================
Iteration 4
Current scale = 1.058750000000001
Pressure = 12430.434490
New scale = 1.061250000000001
==============================
Iteration 5
Current scale = 1.061250000000001
Pressure = 18700.825700
New scale = 1.0637500000000009
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0637500000000009
==============================
Iteration 1
Current scale = 1.0637500000000009
Pressure = 24533.772600
New scale = 1.0737500000000009
==============================
Iteration 2
Current scale = 1.0737500000000009
Pressure = -11493.217940
Step reduced to 0.005
New scale = 1.068750000000001
==============================
Iteration 3
Current scale = 1.068750000000001
Pressure = -6349.966030
New scale = 1.063750000000001
==============================
Iteration 4
Current scale = 1.063750000000001
Pressure = 2993.423190
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 3 | 1 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4540.97 K
Uncertainty = 196.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4542.2702226408901 195.98813532078236
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 3 1 4
5000 0 4 4
current fit
1 4542.2702226408901 195.98813532078236
possibilities:
current fit
0 4542.2702226408901 195.98813532078236
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 -9.867296 0.127150 987.792667 12.978415 -340.454641 0.00000011 up 8.360e-10
1500/1 -9.797502 0.191530 1487.936550 13.169458 -3051.058684 0.00000118 up 8.170e-09
2000/1 -9.727112 0.257939 2003.853355 13.331983 -1035.215149 0.00000114 up 1.270e-08
2800/1 -9.597590 0.355023 2758.070380 13.644569 3416.839245 0.00000063 up 8.730e-07
3600/1 -9.436290 0.460260 3575.626700 14.082642 6736.350599 -0.00000239 down 3.630e-08
4000/1 -9.282386 0.520159 4040.962470 14.653413 -9202.998946 -0.00000120 down 2.220e-06
4000/2 -9.276206 0.512177 3978.955635 14.626605 -5256.144305 0.00000575 up 4.870e-07
4000/3 -9.303514 0.514538 3997.293495 14.499208 -1226.104972 0.00000072 up 8.180e-07
4000/4 -9.305057 0.517866 4023.150410 14.574345 -9497.092470 0.00000004 up 5.100e-07
4400/1 -9.071779 0.555879 4318.458930 15.227272 1136.478638 0.00001566 up 3.180e-06
4400/2 -9.130903 0.568943 4419.954840 15.034474 3169.784362 0.00001074 up 2.370e-06
4400/3 -9.181848 0.565550 4393.588400 14.898903 -2882.682798 0.00000367 up 2.410e-06
4400/4 -9.087308 0.565090 4390.021410 15.227045 -3411.694949 0.00001079 up 1.740e-06
500/1 -9.935676 0.064257 499.193576 12.805585 345.907175 -0.00000009 down 3.110e-09
5000/1 -8.451782 0.632831 4916.274440 17.618910 22005.722775 0.00002008 up 1.400e-04
5000/2 -8.479719 0.641437 4983.132450 17.374640 27620.314705 0.00001875 up 1.530e-04
5000/3 -8.459334 0.637906 4955.705170 17.477316 29182.008520 0.00002161 up 2.700e-04
5000/4 -8.447659 0.636776 4946.922860 17.589878 24774.649410 0.00002057 up 2.460e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 3 | 1 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4542.32 K
Uncertainty = 196.22 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/cost_table.out
Collected 86 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 86
Total wall time = 18:22:16
Total seconds = 66136
Total GPU hours = 18.37
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4542.317804066669
STD_LMP = 196.22224010105174
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.21092929
PBE_energy_eV_per_atom = -9.32844992
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.56379675
PBE_energy_eV_per_atom = -8.76078320
DH_LMP_raw_PBE = 0.64713254 eV/atom
DH_LMP_PBE = 0.43627772 eV/atom
DH_PBE = 0.35681190 eV/atom
Cp_solid_PBE = 1.98384910e-04 eV/atom/K
Cp_liquid_PBE = 9.45200347e-04 eV/atom/K
Cp_avg_PBE = 2.97577365e-04 eV/atom/K
DeltaT_PBE = 708.57 K
DH_raw_PBE = 0.56766672 eV/atom
MT_PBE = 3714.95717885 K
global _chemical_name MyName
1.0
8.8384313583 0.0000000000 0.0000000000
-0.6313170076 8.8158564286 0.0000000000
-3.7879002156 -4.0688548006 10.1495097881
C N Zr
12 18 30
Direct
0.033333000 0.166666999 0.216666996
0.500000000 0.500000000 0.250000000
0.100000001 0.500000000 0.150000006
0.300000012 0.500000000 0.949999988
0.033333000 0.166666999 0.716666996
0.166666999 0.833333015 0.083333001
0.633333027 0.166666999 0.616666973
0.100000001 0.500000000 0.649999976
0.966666996 0.833333015 0.783333004
0.166666999 0.833333015 0.583333015
0.766667008 0.833333015 0.483332992
0.366667002 0.833333015 0.383332998
0.633333027 0.166666999 0.116667002
0.233333007 0.166666999 0.016666999
0.833333015 0.166666999 0.916666985
0.966666996 0.833333015 0.283333004
0.699999988 0.500000000 0.050000001
0.433333009 0.166666999 0.816667020
0.566667020 0.833333015 0.183332995
0.899999976 0.500000000 0.850000024
0.766667008 0.833333015 0.983332992
0.500000000 0.500000000 0.750000000
0.233333007 0.166666999 0.516667008
0.366667002 0.833333015 0.883333027
0.833333015 0.166666999 0.416667014
0.699999988 0.500000000 0.550000012
0.433333009 0.166666999 0.316666991
0.566667020 0.833333015 0.683332980
0.300000012 0.500000000 0.449999988
0.899999976 0.500000000 0.349999994
0.600000024 0.000000000 0.899999976
0.200000003 0.000000000 0.800000012
0.066666998 0.333332986 0.933332980
0.800000012 0.000000000 0.699999988
0.666666985 0.333332986 0.833333015
0.400000006 0.000000000 0.600000024
0.533333004 0.666666985 0.966666996
0.266667008 0.333332986 0.733332992
0.000000000 0.000000000 0.500000000
0.133332998 0.666666985 0.866666973
0.866666973 0.333332986 0.633333027
0.600000024 0.000000000 0.400000006
0.733332992 0.666666985 0.766667008
0.466666996 0.333332986 0.533333004
0.200000003 0.000000000 0.300000012
0.333332986 0.666666985 0.666666985
0.066666998 0.333332986 0.433333009
0.800000012 0.000000000 0.200000003
0.933332980 0.666666985 0.566667020
0.666666985 0.333332986 0.333332986
0.400000006 0.000000000 0.100000001
0.533333004 0.666666985 0.466666996
0.266667008 0.333332986 0.233333007
0.000000000 0.000000000 0.000000000
0.133332998 0.666666985 0.366667002
0.866666973 0.333332986 0.133332998
0.733332992 0.666666985 0.266667008
0.466666996 0.333332986 0.033333000
0.333332986 0.666666985 0.166666999
0.933332980 0.666666985 0.066666998
No output files have been received yet.