Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
4.3000000000000001E-007 1.2320000000000001E-004 11.388634710000000
-11.153157680000000 -4.0000000000000001E-008 -4.4000000000000002E-007
-9.9999999999999995E-008 -10.881719120000000 -1.1875999999999999E-004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.389 11.153 10.882 90.000 90.001 90.000
In UNIT-cell, number of atoms: 12 8 total: 20
Inverse Matrix is:
-3.4640387399098056E-009 -8.9660706742559174E-002 3.2954365579412325E-010
-9.5829895398457893E-007 8.2392024059432877E-010 -9.1897244276422985E-002
8.7806837745001656E-002 3.3853050320837624E-009 9.9412623049296217E-007
In SUPER-cell, number of atoms: 96 64 total: 160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps
['Cr', 'C']
elements: ['Cr', 'C']
counts: [96, 64]
solid atom IDs: 1:160
liquid atom IDs: 161:320
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 = -8891.713261
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 30298.007500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 8814.586860
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -8891.713322
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -345.204680
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 = 51545.194600
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -30694.905600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = 7252.353370
Step reduced to 0.0025
New scale = 1.0062499999999999
==============================
Iteration 4
Current scale = 1.0062499999999999
Pressure = -13198.494970
Step reduced to 0.00125
New scale = 1.005
==============================
Iteration 5
Current scale = 1.005
Pressure = -2829.256170
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 115096.685800
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = 38812.263100
New scale = 1.025
==============================
Iteration 3
Current scale = 1.025
Pressure = -18067.926870
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = 12896.613480
Step reduced to 0.0025
New scale = 1.0225
==============================
Iteration 5
Current scale = 1.0225
Pressure = -2927.867520
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = 37700.265000
New scale = 1.0325
==============================
Iteration 2
Current scale = 1.0325
Pressure = -7740.902841
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 19506.134800
Step reduced to 0.0025
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 6054.294900
New scale = 1.0325
==============================
Iteration 5
Current scale = 1.0325
Pressure = -12996.001640
Step reduced to 0.00125
New scale = 1.03125
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/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 = 7237.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7249.2133823164986
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: 1.03125
==============================
Iteration 1
Current scale = 1.03125
Pressure = -19273.605996
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -631.736184
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/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 = 6979.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6974.2645116152498
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: 1.03125
==============================
Iteration 1
Current scale = 1.03125
Pressure = -7460.658194
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = 14395.068970
Step reduced to 0.0025
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = -622.035390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/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 = 6978.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6989.2890589506496
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 4554.623970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 10790.143900
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -40418.823910
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
/projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps
['Cr', 'C']
elements: ['Cr', 'C']
counts: [96, 64]
solid atom IDs: 1:160
liquid atom IDs: 161:320
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1780.41 K
Uncertainty = 6796.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1780.4109785000001 6791.4835118200490
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
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 1200 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 5653.158620
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -41873.418400
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -8731.069390
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 5593.072020
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = -12185.119060
Step reduced to 0.00125
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1297.229160
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: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -2326.505591
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 7024.271210
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = -40937.254700
Step reduced to 0.005
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = -23884.351158
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = 4028.004100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 4948.333877
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1811.97 K
Uncertainty = 33.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1811.9517008889816 33.308551300442474
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 0 4 4
2000 0 1 1
current fit
1 1811.9517008889816 33.308551300442474
possibilities:
current fit
0 1811.9517008889816 33.308551300442474
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 -9.447149 0.127887 992.475388 8.919012 -2504.158796 0.00000017 up 1.840e-08
1500/1 -9.281877 0.193819 1504.147780 9.234717 10606.644590 -0.00000506 down 6.130e-07
1750/1 -9.256739 0.226502 1757.786265 9.303852 10655.745086 -0.00000595 down 1.240e-06
1750/2 -9.266891 0.229139 1778.254135 9.285441 8917.638794 -0.00000980 down 2.530e-06
1750/3 -9.218749 0.225889 1753.031300 9.380506 9820.981930 -0.00000913 down 2.010e-06
1750/4 -9.271370 0.226296 1756.190700 9.312944 11133.463659 -0.00001359 down 9.780e-07
1875/1 -9.200130 0.245131 1902.360510 9.407617 11201.473050 -0.00000721 down 3.010e-06
1875/2 -9.208000 0.242131 1879.079215 9.400972 9171.004357 -0.00000664 down 3.700e-06
1875/3 -9.208128 0.245700 1906.775025 9.386766 11459.340468 -0.00000777 down 5.390e-06
1875/4 -9.185818 0.243003 1885.844770 9.448450 7785.135468 -0.00000698 down 4.820e-06
2000/1 -9.168782 0.261013 2025.615570 9.465635 11506.907104 -0.00000609 down 4.920e-06
500/1 -9.516300 0.064909 503.730007 8.744291 -41.827314 -0.00000007 down 2.850e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1812.09 K
Uncertainty = 33.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 50
Total wall time = 56:53:16
Total seconds = 204796
Total GPU hours = 56.89
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1812.0940690973932
STD_LMP = 33.40310273321961
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.26544641
PBE_energy_eV_per_atom = -9.21988593
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.20706547
PBE_energy_eV_per_atom = -9.15593755
DH_LMP_raw_PBE = 0.05838094 eV/atom
DH_LMP_PBE = 0.02458406 eV/atom
DH_PBE = 0.03015150 eV/atom
Cp_solid_PBE = 2.15776367e-04 eV/atom/K
Cp_liquid_PBE = 3.24973750e-04 eV/atom/K
Cp_avg_PBE = 2.70375058e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.06394838 eV/atom
MT_PBE = 2222.47122091 K
Cr12 C8 1.0 2.7882894199999999 0.0000000100000000 0.0000001100000000 0.0000000500000000 5.4408595599999998 0.0000593800000000 0.0000004300000000 0.0001232000000000 11.3886347099999998 Cr C 12 8 direct 0.7499981700000000 0.0132742800000000 0.5968462500000000 Cr 0.2499993800000000 0.9867490700000000 0.4031826300000000 Cr 0.7500011100000000 0.5132512600000000 0.9031494600000000 Cr 0.2500006100000000 0.4867425100000000 0.0968423200000000 Cr 0.2500002800000000 0.8132534700000000 0.7740505900000000 Cr 0.7499991800000000 0.1867580600000000 0.2259172800000000 Cr 0.2500004800000000 0.3131849900000000 0.7259339000000000 Cr 0.7500002099999999 0.6868169200000001 0.2740788100000000 Cr 0.2500011900000000 0.1325961500000000 0.9314268999999999 Cr 0.7500008500000001 0.8673799300000000 0.0685477800000000 Cr 0.2499995800000000 0.6326606500000000 0.5685370100000000 Cr 0.7499980700000000 0.3673655900000000 0.4314912900000000 Cr 0.7500002700000000 0.5993763500000000 0.7029389100000000 C 0.2499993800000000 0.4006245600000000 0.2970649500000000 C 0.7500010600000000 0.0993546000000000 0.7970807600000001 C 0.2500003400000000 0.9006078900000000 0.2029045600000000 C 0.2500011600000000 0.7607739800000000 0.9518883299999999 C 0.7500014600000000 0.2392228000000000 0.0481054400000000 C 0.2499985800000000 0.2607787600000000 0.5481000200000000 C 0.7499986400000000 0.7392291800000000 0.4519138100000000 C
No output files have been received yet.