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/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps
['Cr', 'C']
elements: ['Cr', 'C']
counts: [96, 64]
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 = -4786.349858
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 = 35836.916900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -40093.452900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4918.927030
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 = 43430.364200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -31724.607500
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 4863.340580
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 73555.077400
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 435.751850
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/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 = 6623.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.8445399057782
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 115849.065800
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 58782.487300
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 31046.024200
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -21595.188120
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = -9131.023236
New scale = 1.0400000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/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
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10808.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10840.677337220543
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 73457.264500
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 16285.885100
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -7879.546320
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -166.222560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/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
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10866.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10891.163978050252
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -10829.221790
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 23918.675440
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 24037.635800
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 642.937000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 10021.765580
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -53229.122600
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -7132.313220
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 5225.512050
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -16332.716378
Step reduced to 0.00125
New scale = 1.0212500000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 4421.737530
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -10959.847150
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 4410.534467
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 36961.287700
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -3932.035330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -15710.614690
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -8666.334489
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = 49262.749500
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 18208.004700
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = -8226.055193
Step reduced to 0.00125
New scale = 1.0337500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/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
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2373.13 K
Uncertainty = 9584.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9602.4424002945216
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 20327.873710
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -38676.303940
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -4005.985640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3408.646740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 12021.458810
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -43024.142730
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -12608.032410
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = 11311.918130
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 5
Current scale = 1.0475000000000008
Pressure = -3382.098376
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2319.27 K
Uncertainty = 112.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2319.2954428617172 112.18238917867841
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
current fit
1 2319.2954428617172 112.18238917867841
possibilities:
current fit
0 2319.2954428617172 112.18238917867841
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 -9.457415 0.129428 1004.439400 9.014556 -2911.909828 -0.00000015 down 4.890e-09
1500/1 -9.381621 0.192435 1493.409090 9.157425 3055.382137 -0.00000034 down 6.010e-09
2000/1 -9.285786 0.256226 1988.467085 9.331840 11719.526900 -0.00000053 down 3.850e-08
2000/2 -9.287115 0.255284 1981.155695 9.332501 8135.085795 0.00000006 up 5.980e-08
2000/3 -9.303597 0.258340 2004.874140 9.313440 6883.164879 -0.00000030 down 3.070e-08
2000/4 -9.275918 0.258131 2003.251625 9.354599 10121.683916 -0.00000231 down 3.680e-08
2400/1 -8.995492 0.303283 2353.656255 9.925255 11884.650251 0.00001291 up 1.200e-05
2400/2 -9.073444 0.307764 2388.432125 9.869426 -6554.052260 0.00000138 up 6.100e-06
2400/3 -9.066839 0.308111 2391.125350 9.829582 7925.448956 -0.00000095 down 6.640e-06
2400/4 -9.109985 0.307677 2387.754355 9.864423 -15477.488245 -0.00000940 down 1.720e-07
2800/1 -8.729735 0.358210 2779.921740 10.823003 -16610.200500 0.00001019 up 5.620e-05
2800/2 -8.734888 0.361230 2803.356865 10.735672 -11088.897985 0.00001033 up 7.260e-05
2800/3 -8.733113 0.361497 2805.430725 10.786953 -16239.476810 0.00001144 up 6.090e-05
2800/4 -8.731851 0.359773 2792.049220 10.761902 -11275.300999 0.00001001 up 7.240e-05
500/1 -9.527908 0.064431 500.023359 8.853972 2587.058060 -0.00000020 down 1.400e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2319.45 K
Uncertainty = 111.94 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 61
Total wall time = 29:23:10
Total seconds = 105790
Total GPU hours = 29.39
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2319.4486858658406
STD_LMP = 111.94371712531458
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.25517437
PBE_energy_eV_per_atom = -9.25984006
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.03410583
PBE_energy_eV_per_atom = -9.05568029
DH_LMP_raw_PBE = 0.22106854 eV/atom
DH_LMP_PBE = 0.12530506 eV/atom
DH_PBE = 0.10839629 eV/atom
Cp_solid_PBE = 1.99507263e-04 eV/atom/K
Cp_liquid_PBE = 7.72395638e-04 eV/atom/K
Cp_avg_PBE = 2.99260894e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.20415978 eV/atom
MT_PBE = 2006.46039166 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.