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:
-3.8687179999999999 5.9147399600000004 7.9043203200000001
8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005
4.7178572200000000 8.9033751599999995 -5.6521472999999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.603 10.603 11.553 85.192 94.808 85.022
In UNIT-cell, number of atoms: 2 1 total: 3
Inverse Matrix is:
-3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002
6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002
6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002
In SUPER-cell, number of atoms: 64 32 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps
['Si', 'Mo']
elements: ['Si', 'Mo']
counts: [64, 32]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -6898.080200
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20185.953100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6348.139230
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6898.077220
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -358.636797
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 = 22553.236900
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -30261.834900
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5514.181764
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 22553.295800
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 8362.371060
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 = 25673.470000
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -26307.671500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -686.939901
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 105120.377100
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 53985.994600
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = 21404.614610
New scale = 1.03875
==============================
Iteration 4
Current scale = 1.03875
Pressure = -13569.803704
Step reduced to 0.005
New scale = 1.0337500000000002
==============================
Iteration 5
Current scale = 1.0337500000000002
Pressure = 3726.863080
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/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 = 7240.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7230.5580759313716
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: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = -7732.481550
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = 10641.779270
Step reduced to 0.0025
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = 4379.936850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/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 = 6968.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6957.8845012264374
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: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = -13457.978050
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = 4723.412548
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6710.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6696.1250623262531
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 4647.225770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 8126.581230
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -29846.185200
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -16750.254700
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 8423.616030
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -1599.400765
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 129.512933
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = -795.073400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 4060.795438
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 12339.379500
New scale = 1.0437500000000002
==============================
Iteration 2
Current scale = 1.0437500000000002
Pressure = -24755.145620
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = -6659.453870
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = 4429.412130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 | 3 | 1 | 4
2000 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2000.22 K
Uncertainty = 6436.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.2200425000001 6447.0768201414048
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 2 2 4
=== 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
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 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 56.995569
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -3181.012909
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 2199.530362
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 13452.147740
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -20312.738290
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -3479.198420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1988.44 K
Uncertainty = 6722.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1988.4444222640002 6709.6584833829029
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 2 2 4
2200 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
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -981.728420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -2559.562626
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -4071.318020
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/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
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2004.46 K
Uncertainty = 113.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2004.6014224844366 113.77520666453940
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 2 2 4
2200 0 4 4
current fit
1 2004.6014224844366 113.77520666453940
possibilities:
current fit
1 2004.8657647004147 113.41678078595086
possibilities:
500.00000000000000 2 0 2
1 2005.2115000741603 114.27951842108649
1000.0000000000000 2 0 2
1 2003.0638909493625 109.14387847345067
1000.0000000000000 2 0 2
1 2003.6281774174538 110.32884836874807
1500.0000000000000 2 0 2
1 1999.7706389654952 98.747503775909308
1500.0000000000000 2 0 2
1 1999.9868985528160 98.316908963051048
1750.0000000000000 8 0 8
1 1995.5286820105398 70.710142814978113
1750.0000000000000 7 1 8
1 1954.1599782913054 1001.4994197905952
1875.0000000000000 6 2 8
1 2009.2985703718505 120.24279999426906
1875.0000000000000 6 2 8
1 2009.3212378899325 119.03628911051321
2000.0000000000000 4 4 8
1 2007.4057148957174 97.347734424797906
2000.0000000000000 3 5 8
1 1964.2571066145354 60.762887659163262
2200.0000000000000 0 8 8
1 1968.5656495208523 52.138339112216272
750.00000000000000 4 0 4
1 2003.8033090142965 110.86431851601887
1250.0000000000000 4 0 4
1 1997.1000731541881 92.750925891651150
1625.0000000000000 4 0 4
1 1993.2847094504734 76.116715150071499
1812.5000000000000 3 1 4
1 2032.7200639348075 200.19149133867637
1937.5000000000000 2 2 4
1 1988.8103974682972 99.975832376807489
2100.0000000000000 1 3 4
1 1989.0321150006068 69.139381945162640
=== 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
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
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
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = -1810.813037
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/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
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1999.79 K
Uncertainty = 98.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1999.4429985763011 97.893447227105000
500 1 0 1
1000 1 0 1
1500 2 0 2
1750 4 0 4
1875 3 1 4
2000 2 2 4
2200 0 4 4
current fit
1 1999.4429985763011 97.893447227105000
possibilities:
current fit
1 1999.7466121236712 98.969192788870529
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 -7.597066 0.127978 995.262409 13.967107 -1218.390281 0.00000036 up 1.820e-09 P1 (1)
1500/1 -7.525627 0.194591 1513.300280 14.177538 -2051.925073 -0.00000050 down 1.650e-08 P1 (1)
1500/2 -7.523709 0.193383 1503.912690 14.181784 -2430.213592 0.00000090 up 3.470e-07 P1 (1)
1750/1 -7.217448 0.225684 1755.107335 15.106292 2390.582648 0.00000005 up 2.540e-06 P1 (1)
1750/2 -7.280640 0.230111 1789.536455 14.791395 2661.303024 -0.00001001 down 5.470e-07 P1 (1)
1750/3 -7.276616 0.228075 1773.706570 14.847273 8270.787660 -0.00000909 down 1.910e-07 P1 (1)
1750/4 -7.313132 0.224045 1742.364010 14.491681 20871.799050 -0.00001386 down 9.710e-09 P1 (1)
1875/1 -7.274104 0.243419 1893.033210 14.885109 6474.947840 -0.00000390 down 2.770e-06 P1 (1)
1875/2 -7.292913 0.243394 1892.839745 14.764589 2884.138499 -0.00000609 down 4.920e-07 P1 (1)
1875/3 -7.326555 0.240977 1874.038835 14.612874 10938.614825 -0.00000877 down 1.160e-07 P1 (1)
1875/4 -7.219470 0.243220 1891.482810 15.119065 573.434238 -0.00000607 down 5.350e-06 P1 (1)
2000/1 -7.212589 0.254525 1979.400915 15.103100 5615.752051 -0.00000410 down 6.830e-06 P1 (1)
2000/2 -7.244789 0.258066 2006.934420 14.942412 7329.026114 -0.00000655 down 9.950e-07 P1 (1)
2000/3 -7.170716 0.260403 2025.109315 15.310789 -5143.768909 -0.00000433 down 4.370e-06 P1 (1)
2000/4 -7.195151 0.257177 2000.027650 15.185766 2376.725313 -0.00000233 down 2.880e-06 P1 (1)
2200/1 -7.129902 0.281157 2186.510565 15.434689 3628.316231 -0.00000186 down 4.890e-06 P1 (1)
2200/2 -7.193079 0.287025 2232.146440 15.158143 2406.384302 -0.00001005 down 3.280e-06 P1 (1)
2200/3 -7.061989 0.282583 2197.606240 15.834735 -11077.020690 -0.00000203 down 9.770e-06 P1 (1)
2200/4 -7.043311 0.278952 2169.366930 15.762713 1166.733403 0.00000490 up 6.190e-06 P1 (1)
500/1 -7.667194 0.063899 496.931756 13.765968 1095.206523 -0.00000014 down 2.090e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/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
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1999.89 K
Uncertainty = 98.19 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 66
Total wall time = 21:14:05
Total seconds = 76445
Total GPU hours = 21.23
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1999.8919438976463
STD_LMP = 98.1889696085053
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.27383271
PBE_energy_eV_per_atom = -7.28811111
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.20854826
PBE_energy_eV_per_atom = -7.22638826
DH_LMP_raw_PBE = 0.06528444 eV/atom
DH_LMP_PBE = 0.05446095 eV/atom
DH_PBE = 0.05089935 eV/atom
Cp_solid_PBE = 3.00792129e-04 eV/atom/K
Cp_liquid_PBE = 3.48617369e-04 eV/atom/K
Cp_avg_PBE = 3.24704749e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.06172285 eV/atom
MT_PBE = 1869.10446079 K
Si2 Mo1 1.0 2.9982396200000001 -0.0000000000000000 -1.1304294600000000 -0.4262073400000000 2.9677917200000001 -1.1304294600000000 -0.0090318500000000 -0.0104217400000000 4.5173748900000001 Si Mo 2 1 direct 0.6645696300000000 0.6645696300000000 0.3291412600000000 Si 0.3354303700000000 0.3354303700000000 0.6708587400000000 Si -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Mo
No output files have been received yet.