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:
5.6758074700000005 8.0268046500000008 6.5538585600000001
2.8379037500000006 -8.0268046500000008 8.1923232000000006
10.405647050000001 -2.6756015500000001 -4.9153939199999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.815 11.815 11.815 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.7372869476047149E-002 1.3347453384302554E-002 7.2076248275233790E-002
6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002
4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
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 = -5676.360110
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22316.333900
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7807.403700
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5676.403970
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 995.898199
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 24260.429200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -33695.459300
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5748.575771
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 24260.338300
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 9731.210289
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 16963.857980
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -40667.814400
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -12190.236940
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 16963.108840
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 2271.966437
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 29535.169800
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -32283.037300
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -3092.892599
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/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 = 6612.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.9536250669389
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 27539.538490
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -24457.087070
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 571.912545
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/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 = 9752.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9728.3367907861812
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: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 75880.659000
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 26580.052560
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = -23492.990089
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = -3202.067411
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/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 = 12754.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12805.304534427476
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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 66934.002100
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 22934.662180
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = 7367.605752
New scale = 1.0612500000000005
==============================
Iteration 4
Current scale = 1.0612500000000005
Pressure = -26921.537420
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 5
Current scale = 1.0562500000000006
Pressure = -14950.416780
New scale = 1.0512500000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15703.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15730.939308422479
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 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 67470.148300
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = 22840.642170
New scale = 1.0712500000000007
==============================
Iteration 3
Current scale = 1.0712500000000007
Pressure = 24341.611000
New scale = 1.0812500000000007
==============================
Iteration 4
Current scale = 1.0812500000000007
Pressure = -19262.954288
Step reduced to 0.005
New scale = 1.0762500000000008
==============================
Iteration 5
Current scale = 1.0762500000000008
Pressure = -26975.427290
New scale = 1.071250000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/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
4400 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20793.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20821.931238321846
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 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 29304.149500
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = 5710.672849
New scale = 1.0712500000000007
==============================
Iteration 3
Current scale = 1.0712500000000007
Pressure = -13389.152180
Step reduced to 0.005
New scale = 1.0662500000000008
==============================
Iteration 4
Current scale = 1.0662500000000008
Pressure = -17253.135110
New scale = 1.061250000000001
==============================
Iteration 5
Current scale = 1.061250000000001
Pressure = -11855.940420
New scale = 1.056250000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 1 | 0 | 1
4800 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 5007.34 K
Uncertainty = 19533.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 5007.3375123999995 19568.371142307318
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 1 0 1
4800 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.056250000000001
==============================
Iteration 1
Current scale = 1.056250000000001
Pressure = 19070.159400
New scale = 1.066250000000001
==============================
Iteration 2
Current scale = 1.066250000000001
Pressure = -22393.908420
Step reduced to 0.005
New scale = 1.0612500000000011
==============================
Iteration 3
Current scale = 1.0612500000000011
Pressure = 1684.644820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0612500000000011
==============================
Iteration 1
Current scale = 1.0612500000000011
Pressure = 8564.920700
New scale = 1.0712500000000011
==============================
Iteration 2
Current scale = 1.0712500000000011
Pressure = -10339.895510
Step reduced to 0.005
New scale = 1.0662500000000013
==============================
Iteration 3
Current scale = 1.0662500000000013
Pressure = 714.504352
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0662500000000013
==============================
Iteration 1
Current scale = 1.0662500000000013
Pressure = 7782.490249
New scale = 1.0762500000000013
==============================
Iteration 2
Current scale = 1.0762500000000013
Pressure = -16389.164772
Step reduced to 0.005
New scale = 1.0712500000000014
==============================
Iteration 3
Current scale = 1.0712500000000014
Pressure = -3742.784351
Converged!
Now running full trajectory...
Completed!
==============================
5200, 5200, 4
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1100 ...
Using scale from current temperature folder: 1.071250000000001
==============================
Iteration 1
Current scale = 1.071250000000001
Pressure = 1876.492374
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1200 ...
Using scale from current temperature folder: 1.071250000000001
==============================
Iteration 1
Current scale = 1.071250000000001
Pressure = 9145.051980
New scale = 1.081250000000001
==============================
Iteration 2
Current scale = 1.081250000000001
Pressure = -19572.784230
Step reduced to 0.005
New scale = 1.076250000000001
==============================
Iteration 3
Current scale = 1.076250000000001
Pressure = 1479.864310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1300 ...
Using scale from current temperature folder: 1.076250000000001
==============================
Iteration 1
Current scale = 1.076250000000001
Pressure = -10868.139480
Step reduced to 0.005
New scale = 1.0712500000000011
==============================
Iteration 2
Current scale = 1.0712500000000011
Pressure = 8726.633090
Step reduced to 0.0025
New scale = 1.073750000000001
==============================
Iteration 3
Current scale = 1.073750000000001
Pressure = -1023.983070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/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 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 3 | 1 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4809.29 K
Uncertainty = 726.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4809.2943949334640 730.09276850432434
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 1 0 1
4800 3 1 4
5200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = -6138.657020
Step reduced to 0.005
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = 1700.148860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = 23888.597500
New scale = 1.0562500000000008
==============================
Iteration 2
Current scale = 1.0562500000000008
Pressure = -12397.219510
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 3
Current scale = 1.051250000000001
Pressure = -588.083282
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.051250000000001
==============================
Iteration 1
Current scale = 1.051250000000001
Pressure = -2842.375730
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
4800, 4800, 4
Adaptive temp step = 100
4800
5200, 5200, 4
Adaptive temp step = 100
5200
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/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
4400 | 4 | 0 | 4
4800 | 3 | 1 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4894.36 K
Uncertainty = 149.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4894.7488511203665 149.16213989392364
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 4 0 4
4800 3 1 4
5200 0 4 4
current fit
1 4894.7488511203665 149.16213989392364
possibilities:
current fit
0 4894.7488511203665 149.16213989392364
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 -9.862196 0.132400 1028.186043 12.757150 -2011.734336 -0.00000040 down 1.430e-08 P1 (1)
1500/1 -9.793214 0.193373 1501.684155 12.870659 3304.243334 0.00000015 up 2.440e-09
2000/1 -9.723021 0.257505 1999.717355 13.032760 1471.885497 -0.00000090 down 3.670e-08 P1 (1)
2800/1 -9.605702 0.363672 2824.189185 13.331435 -2995.295875 0.00000068 up 3.660e-08 P1 (1)
3600/1 -9.372058 0.466767 3624.799115 13.876100 -4501.347094 -0.00000157 down 5.490e-08 P1 (1)
4400/1 -9.241753 0.566862 4402.108975 14.261536 -12249.808461 -0.00002875 down 1.590e-07 P1 (1)
4400/2 -9.193516 0.563257 4374.115255 14.241385 2284.725259 -0.00000540 down 1.660e-07 P1 (1)
4400/3 -9.215976 0.576427 4476.385925 14.305375 -8655.164440 -0.00002447 down 1.350e-08 P1 (1)
4400/4 -9.206469 0.559731 4346.734705 14.318805 -11089.345107 -0.00002269 down 4.980e-08 P1 (1)
4800/1 -8.964408 0.623023 4838.241035 14.851797 -4882.051975 -0.00000138 down 2.890e-07 P1 (1)
4800/2 -8.933791 0.620953 4822.168575 15.081834 -17318.413680 -0.00001167 down 5.300e-08 P1 (1)
4800/3 -8.335560 0.610067 4737.627355 16.050510 25909.373415 0.00004801 up 8.910e-05 P1 (1)
4800/4 -8.766076 0.613837 4766.906595 15.306450 -2114.637825 -0.00001463 down 6.810e-09 P1 (1)
500/1 -9.925029 0.064096 497.750263 12.590240 -484.503071 0.00000013 up 5.250e-09 P1 (1)
5200/1 -8.222093 0.665472 5167.891840 16.774018 11545.970635 0.00000977 up 1.220e-04 P1 (1)
5200/2 -8.186808 0.669178 5196.670070 16.819399 5219.918225 0.00001672 up 1.160e-04 P1 (1)
5200/3 -8.197492 0.658529 5113.973660 16.767703 14948.820795 0.00001083 up 1.410e-04 P1 (1)
5200/4 -8.193911 0.663763 5154.618710 16.755120 15895.002860 0.00001386 up 1.340e-04 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/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
4400 | 4 | 0 | 4
4800 | 3 | 1 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4894.91 K
Uncertainty = 148.92 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 80
Total wall time = 18:10:36
Total seconds = 65436
Total GPU hours = 18.18
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4894.910509320481
STD_LMP = 148.9198618333805
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.09339215
PBE_energy_eV_per_atom = -11.14832790
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.19201932
PBE_energy_eV_per_atom = -10.42321741
DH_LMP_raw_PBE = 0.90137284 eV/atom
DH_LMP_PBE = 0.77471664 eV/atom
DH_PBE = 0.59845430 eV/atom
Cp_solid_PBE = 2.16175512e-04 eV/atom/K
Cp_liquid_PBE = 2.45591856e-04 eV/atom/K
Cp_avg_PBE = 2.30883684e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.72511049 eV/atom
MT_PBE = 3781.22796558 K
Hf1 C1 1.0 2.8379037400000002 0.0000000000000000 1.6384646400000000 0.9459679100000000 2.6756015500000001 1.6384646400000000 0.0000000000000000 0.0000000000000000 3.2769292800000001 Hf C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.