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:
-2.1096030321306299E-002 -4.7059699804883996E-003 9.4213385743015809
-9.4309461693419507 3.3899078065640097E-002 2.1194963190101501E-002
3.3779831804195901E-002 -9.4358034035294569 4.6942733308718999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.421 9.431 9.436 90.411 89.943 89.743
In UNIT-cell, number of atoms: 28 32 total: 60
Inverse Matrix is:
2.3873610381507123E-004 -0.10603579860230748 -3.8106339712048028E-004
5.3660168503716336E-005 -3.7972250516738197E-004 -0.10598070794818952
0.10614259120619268 -2.3762243204749706E-004 -5.3790759253405811E-005
In SUPER-cell, number of atoms: 28 32 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps
['C', 'Hf']
elements: ['C', 'Hf']
counts: [28, 32]
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 = -8135.283330
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 18182.740970
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4839.140071
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 = 24319.903300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -28844.819810
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -4168.785200
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 = 17680.140480
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -31355.348510
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -8277.777282
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 17680.137310
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 4667.185660
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 26196.656060
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -21227.830640
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1015.661460
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 6617.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6604.1995772553601
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 = 33153.692416
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -12084.383470
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 11477.304967
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 60.814870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 9754.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.4744263785196
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 28621.724400
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -14553.689940
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 6897.144510
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = -4507.385921
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 12761.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12755.715271086674
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 24278.729000
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -11568.897070
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 4524.122169
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 15702.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15714.627142075078
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 21892.692900
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -6218.339810
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 9214.149480
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -1807.208724
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 20829.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20823.629540177695
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 18968.508750
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -15846.283090
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 1519.403840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 19536.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 5007.3375123999995 19552.771733732858
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 3044.316740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 10866.898190
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -21746.507470
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -279.170865
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 23096.099600
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -4313.003710
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 20430.112640
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -11662.468780
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 15228.357670
Step reduced to 0.0025
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -1280.912510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 23561.821800
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -28.839180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -13341.666713
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -4145.057340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 715.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4809.2943949334640 725.67634657205758
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 7029.288520
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -25232.445770
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -9265.005022
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 7567.979845
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -259.409305
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 1668.637940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 15634.406350
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -15641.747040
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 942.437259
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/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 4894.48 K
Uncertainty = 148.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4894.7514230257348 149.41403333904256
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 4894.7514230257348 149.41403333904256
possibilities:
current fit
0 4894.7514230257348 149.41403333904256
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 -10.389020 0.128949 1005.975454 13.708100 -3973.453349 0.00000059 up 4.170e-09 P1 (1)
1500/1 -10.318374 0.190648 1487.310180 13.823061 3331.232786 -0.00000002 down 1.120e-08 P1 (1)
2000/1 -10.250339 0.259438 2023.967280 13.998665 2463.942408 -0.00000190 down 1.440e-08 P1 (1)
2800/1 -10.115363 0.351433 2741.651660 14.293281 2603.175322 0.00000309 up 5.030e-08
3600/1 -9.972022 0.462342 3606.888025 14.696492 285.269033 0.00000289 up 6.960e-08 P1 (1)
4400/1 -9.786178 0.560438 4372.171345 15.233376 -4093.642700 0.00001118 up 1.040e-07 P1 (1)
4400/2 -9.767761 0.563103 4392.960985 15.172060 5992.420209 0.00000996 up 6.990e-08 P1 (1)
4400/3 -9.790143 0.558177 4354.529625 15.178925 1653.593529 0.00000852 up 1.590e-07 P1 (1)
4400/4 -9.827894 0.574874 4484.794230 15.108837 -3040.402487 -0.00001339 down 1.510e-07 P1 (1)
4800/1 -9.595442 0.607447 4738.904105 15.663519 -4078.588945 0.00001064 up 1.550e-07 P1 (1)
4800/2 -9.543032 0.605517 4723.852010 15.679921 8764.267251 0.00001684 up 2.020e-07 P1 (1)
4800/3 -9.479839 0.608643 4748.236085 15.823326 11895.525700 0.00002377 up 1.190e-07 P1 (1)
4800/4 -9.218339 0.586543 4575.826490 16.172541 22922.459545 0.00004047 up 9.730e-06 P1 (1)
500/1 -10.455983 0.064012 499.377957 13.523949 83.368097 0.00000024 up 2.210e-09 P1 (1)
5200/1 -8.975471 0.646453 5043.201755 16.233590 58985.663700 0.00011991 up 5.380e-05 P1 (1)
5200/2 -8.982891 0.664406 5183.261970 16.596910 42678.337000 0.00007599 up 8.030e-05 P1 (1)
5200/3 -8.859854 0.654603 5106.783635 17.341037 27073.964565 0.00002072 up 1.150e-04 P1 (1)
5200/4 -8.909182 0.660869 5155.668655 16.950832 34101.676990 0.00005635 up 7.050e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 4894.48 K
Uncertainty = 149.05 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 73
Total wall time = 12:27:55
Total seconds = 44875
Total GPU hours = 12.47
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4894.477840459267
STD_LMP = 149.0513245680175
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.67236190
PBE_energy_eV_per_atom = -11.24471914
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.92601383
PBE_energy_eV_per_atom = -10.58635698
DH_LMP_raw_PBE = 0.74634807 eV/atom
DH_LMP_PBE = 0.58407888 eV/atom
DH_PBE = 0.49609297 eV/atom
Cp_solid_PBE = 1.97202141e-04 eV/atom/K
Cp_liquid_PBE = 4.00357812e-04 eV/atom/K
Cp_avg_PBE = 2.95803211e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.65836216 eV/atom
MT_PBE = 4157.17143174 K
title
1.000000000000000
9.4309461693419507 -0.0338990780656401 -0.0211949631901015
-0.0337798318041959 9.4358034035294569 -0.0046942733308719
-0.0210960303213063 -0.0047059699804884 9.4213385743015809
C Hf
28 32
Direct
0.2529775750261179 0.0020810694015986 0.0022700902352072
0.7533637111194773 0.0018666811985294 0.0020517247169135
0.0031463522629192 0.2518526139743921 0.0018937492755091
0.0030971984558487 0.7517663300998088 0.0020763801353242
0.0046194501547412 0.0010720870185080 0.7486616031102111
0.0039985422883040 0.9989637396357650 0.2561814493141677
0.5034840751041927 0.7517231901411067 0.0014023803298931
0.7521565368393458 0.5022521094846718 0.0011036533855733
0.7515773891760943 0.7507787495689148 0.7495101616359746
0.7523380603793749 0.7518085694171666 0.2547359010736744
0.5021020637051350 0.0016822929432634 0.7506164997331523
0.7509678071540983 0.2541761666166517 0.7519843505931045
0.7525003318880709 0.0020442091126839 0.5020112363766406
0.2566836878100168 0.7524363060443852 0.7461239485303315
0.0030542790419188 0.5045009879781682 0.7495580295318938
0.0033606317984269 0.2511338126156633 0.5018059640207364
0.7508076763026348 0.5039023524418978 0.5032784230829872
0.5016103187997460 0.0001156619577116 0.2561481963987907
0.7534267244228356 0.2519052076923975 0.2512648826704494
0.2533407397803291 0.7525379407418628 0.2562359447911255
0.0032864668585786 0.5028310917639426 0.2527102277884365
0.2551710844079337 0.5020795301031390 0.0002134522890890
0.5030623171206478 0.2530977312638326 0.0004682559067020
0.2545331268949011 0.2520382454103968 0.7505782646133186
0.2553381576257983 0.5021234251547706 0.5027664424602702
0.5029743055668806 0.2515865401196296 0.5015089950383671
0.5032965028796834 0.5014434917911292 0.2521487565995555
0.2530523456218723 0.2494231490816026 0.2540259307879827
0.0013378082659507 0.0036080854631424 0.0022215912191285
0.7528742213344962 0.7512503705454692 0.0013934081123416
0.7541498733084435 0.0011574216355702 0.7535456484992972
0.0031872199776901 0.7550956826748477 0.7621755867880856
0.9924208192359769 0.0125692626415506 0.5021697516735446
0.7549031273451110 0.7499985983463283 0.5024416624687268
0.7536498050366820 0.0013743656415226 0.2504077820239571
0.0040546570092909 0.7519989717592364 0.2421067649454974
0.0023486813705853 0.5003294753272537 0.0041202545108975
0.7527528636750546 0.2523918107307366 0.0016642526958919
0.7636207113563633 0.5031846279418423 0.7514037218105870
0.0038380512559571 0.2496318126193064 0.7533234115455388
0.0029738152991813 0.4920496252048281 0.4992781440258315
0.7528993531023921 0.2545466762242527 0.5022120530986165
0.7553392203923096 0.5020939420714201 0.2514280943481431
0.0034933292137612 0.2519248672296723 0.2500856267753801
0.5047532722518862 0.0031431396629658 0.0028187438176771
0.2535332662353756 0.7498213402501781 0.0020358391813981
0.2512456038080605 0.0020955870153272 0.7616615337398078
0.5025255527502108 0.7631965330174006 0.7609993603670187
0.5128635977214014 0.0114902922318209 0.5008758456987831
0.2528248506043201 0.7384836043902864 0.5016318524512966
0.2525760953772753 0.0003772359468936 0.2424436927132463
0.5035125159988061 0.7534555631186313 0.2425002828544775
0.5036139725330980 0.5005466815644534 0.0113559023741980
0.2535841866666187 0.2536810743974766 0.0011111780470578
0.2424250102591441 0.5020938995045118 0.7532596450250416
0.5027979086791935 0.2420598869655099 0.7528639763865346
0.5054241594875858 0.4924836099290185 0.4913610495956394
0.2542010523989283 0.2611757726775449 0.5023948128691513
0.2516719031879372 0.5024106815699234 0.2504870832818463
0.5028657799647070 0.2498767317480287 0.2504250141684714
No output files have been received yet.