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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.344440000000001
8.0980760000000007 8.4157709999999994 0.0000000000000000
8.0980790000000002 -8.4157709999999994 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.344 11.679 11.679 92.204 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 6.1743049507738096E-002 6.1743049507738096E-002
0.0000000000000000 5.9412274004909858E-002 -5.9412251995144084E-002
-9.6670288580145453E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps
['Zr']
elements: ['Zr']
counts: [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 = -1072.276825
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 11141.066480
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11313.698010
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -423.081613
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 16750.918800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5280.847230
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 5135.241876
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -165.245622
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 11458.192470
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -9244.188760
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 767.401460
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7259.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7262.9391390605224
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -6877.386926
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 2
Current scale = 1.0125000000000004
Pressure = 3046.801474
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6965.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6974.8996962734154
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -4419.502113
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/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
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6981.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6995.3232477665397
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 3677.448987
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 4326.188957
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 2266.434869
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -6826.262200
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 2
Current scale = 1.0125000000000004
Pressure = 2812.068567
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 2633.446448
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 3890.550074
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1842.58 K
Uncertainty = 6640.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1842.5794399999997 6635.2558234794606
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 852.387243
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 1280.892769
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -1303.414978
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -1526.022620
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1830.86 K
Uncertainty = 6259.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1830.8628348399998 6268.9297429151438
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 2 2 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 2041.061180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 3.893470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = -1521.257928
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1868.40 K
Uncertainty = 110.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1868.3479894543052 108.99776397966104
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 2 2 4
2000 0 4 4
current fit
1 1868.3479894543052 108.99776397966104
possibilities:
current fit
1 1869.0706160853172 109.79136058591823
possibilities:
500.00000000000000 2 0 2
1 1868.2211854771620 108.75058462862783
1000.0000000000000 2 0 2
1 1865.3667588701412 101.96765338886254
1000.0000000000000 2 0 2
1 1866.8361126512380 104.32070318502116
1500.0000000000000 2 0 2
1 1860.6894702666232 86.208979307634124
1500.0000000000000 2 0 2
1 1861.2057799656454 87.675717021655075
1625.0000000000000 8 0 8
1 1857.4916140584462 62.103126243923853
1625.0000000000000 7 1 8
1 1822.3784424989251 4071.5341727978798
1750.0000000000000 6 2 8
1 1873.4670402714128 117.45232487068820
1750.0000000000000 6 2 8
1 1872.9420983735404 116.34249343495563
1875.0000000000000 4 4 8
1 1875.6807066828078 99.905011216517053
1875.0000000000000 3 5 8
1 1833.3366840231267 55.097661716047796
2000.0000000000000 0 8 8
1 1831.3532909056296 45.595871268803087
750.00000000000000 4 0 4
1 1865.9377563869512 102.32053817310778
1250.0000000000000 4 0 4
1 1858.1972505696424 80.778464336974892
1562.5000000000000 4 0 4
1 1855.8309103509027 65.052514949962898
1687.5000000000000 3 1 4
1 1911.9289713963694 239.62351779243104
1812.5000000000000 2 2 4
1 1854.9977453713132 94.338472085384851
1937.5000000000000 1 3 4
1 1848.3390049704412 59.894706333600858
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -950.225880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1861.57 K
Uncertainty = 88.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1861.5338356655245 87.839903746108604
500 1 0 1
1000 1 0 1
1500 2 0 2
1625 4 0 4
1750 3 1 4
1875 2 2 4
2000 0 4 4
current fit
1 1861.5338356655245 87.839903746108604
possibilities:
current fit
1 1861.2772940058339 87.063447416589341
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 -8.407627 0.126493 986.812425 23.860178 977.863797 -0.00000042 down 4.060e-08
1500/1 -8.335518 0.194677 1518.740350 24.025683 5754.407640 -0.00000846 down 1.530e-07
1500/2 -8.335139 0.194575 1517.947145 24.031700 4279.783325 -0.00000852 down 7.110e-09
1625/1 -8.301369 0.208087 1623.360815 24.114391 4737.029745 -0.00000217 down 1.530e-07
1625/2 -8.300888 0.205027 1599.487795 24.098305 5960.322445 -0.00000315 down 4.340e-08
1625/3 -8.308635 0.207452 1618.403825 24.120830 4512.485660 -0.00000126 down 8.840e-08
1625/4 -8.310851 0.209066 1630.993340 24.111460 4534.618880 -0.00000083 down 8.230e-08
1750/1 -8.280686 0.223686 1745.048620 24.204257 5477.216755 -0.00000171 down 2.230e-07
1750/2 -8.290198 0.223865 1746.445900 24.177514 5785.959400 -0.00000230 down 2.320e-07
1750/3 -8.247834 0.229458 1790.079445 24.666089 -6013.676035 -0.00001695 down 3.680e-06
1750/4 -8.284565 0.228072 1779.266085 24.263258 3479.747485 -0.00000348 down 2.840e-08
1875/1 -8.155432 0.238449 1860.226010 24.798194 372.765736 -0.00000315 down 2.720e-05
1875/2 -8.251342 0.240235 1874.159940 24.396880 1958.715443 -0.00000377 down 1.600e-06
1875/3 -8.262837 0.242970 1895.495975 24.377869 2934.887504 -0.00000346 down 9.930e-08
1875/4 -8.146701 0.244267 1905.614065 24.906493 -2341.736130 0.00000353 up 2.880e-05
2000/1 -8.129898 0.261016 2036.276280 24.910031 842.301204 -0.00000201 down 3.570e-05
2000/2 -8.122612 0.254490 1985.362115 24.878677 1084.800223 0.00000182 up 2.210e-05
2000/3 -8.125520 0.253180 1975.141775 24.980544 -1293.881521 -0.00000242 down 3.220e-05
2000/4 -8.143416 0.252835 1972.455205 24.845910 1720.865217 -0.00000041 down 3.540e-05
500/1 -8.479277 0.063015 491.601450 23.653601 593.585940 0.00000004 up 9.710e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1861.38 K
Uncertainty = 87.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 49
Total wall time = 17:31:22
Total seconds = 63082
Total GPU hours = 17.52
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1861.3774088103821
STD_LMP = 87.39661447701047
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.28021963
PBE_energy_eV_per_atom = -8.28035065
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.18692864
PBE_energy_eV_per_atom = -8.19145643
DH_LMP_raw_PBE = 0.09329099 eV/atom
DH_LMP_PBE = 0.08557996 eV/atom
DH_PBE = 0.08118317 eV/atom
Cp_solid_PBE = 1.54220761e-04 eV/atom/K
Cp_liquid_PBE = 5.27290000e-04 eV/atom/K
Cp_avg_PBE = 2.31331142e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.08889421 eV/atom
MT_PBE = 1765.74669266 K
Zr2 1.0 3.2392310000000002 0.0000000000000000 0.0000000000000000 -1.6196159999999999 2.8052570000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.1722200000000003 Zr 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 Zr 0.6666670000000000 0.3333330000000000 0.7500000000000000 Zr
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