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:
-11.407832180000000 -1.6449827100000001 2.8055663500000003
0.99200171999999931 -9.8698962600000009 -5.6113776600000005
3.9679130799999989 -6.5799308400000003 8.4171277300000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.862 11.397 11.397 80.406 94.593 94.592
In UNIT-cell, number of atoms: 2 1 1 total: 4
Inverse Matrix is:
-7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002
-2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002
2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002
In SUPER-cell, number of atoms: 60 30 30 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
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/projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -9015.317440
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20338.167800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5488.056208
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9015.317440
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1893.708883
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 = 26079.611700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31462.582800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -2957.840434
Converged!
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 = 22563.033100
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -28713.585500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5471.335120
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 22563.033100
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 8092.035970
New scale = 1.00875
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 = 82162.904700
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 32178.245540
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = -4879.531810
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/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 = 6622.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.0920690390803
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: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 75651.732410
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = 34695.142900
New scale = 1.04875
==============================
Iteration 3
Current scale = 1.04875
Pressure = 6703.498522
New scale = 1.05875
==============================
Iteration 4
Current scale = 1.05875
Pressure = -12283.528497
Step reduced to 0.005
New scale = 1.0537500000000002
==============================
Iteration 5
Current scale = 1.0537500000000002
Pressure = -8521.867450
New scale = 1.0487500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/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 = 9733.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9709.2907370015455
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: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = 46899.606500
New scale = 1.0587500000000003
==============================
Iteration 2
Current scale = 1.0587500000000003
Pressure = 24693.819890
New scale = 1.0687500000000003
==============================
Iteration 3
Current scale = 1.0687500000000003
Pressure = 3582.603059
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14290.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14322.887939795983
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -18163.785242
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -8672.349588
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = 2563.206910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13772.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13800.692446229306
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = 417.056440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -11864.342490
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 2
Current scale = 1.0537500000000006
Pressure = 6418.708568
Step reduced to 0.0025
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = 7385.782500
New scale = 1.0587500000000005
==============================
Iteration 4
Current scale = 1.0587500000000005
Pressure = -414.232660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -1118.303899
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -9877.056150
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = 390.727845
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 17488.160400
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = -14802.447350
Step reduced to 0.005
New scale = 1.0687500000000005
==============================
Iteration 3
Current scale = 1.0687500000000005
Pressure = -8277.716042
New scale = 1.0637500000000006
==============================
Iteration 4
Current scale = 1.0637500000000006
Pressure = 4903.472040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = 13228.580460
New scale = 1.0737500000000006
==============================
Iteration 2
Current scale = 1.0737500000000006
Pressure = -12958.147147
Step reduced to 0.005
New scale = 1.0687500000000008
==============================
Iteration 3
Current scale = 1.0687500000000008
/projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3431.99 K
Uncertainty = 231.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3431.1353234037056 231.16708067259023
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 3 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = 9446.834640
New scale = 1.0737500000000006
==============================
Iteration 2
Current scale = 1.0737500000000006
Pressure = -9048.035760
Step reduced to 0.005
New scale = 1.0687500000000008
==============================
Iteration 3
Current scale = 1.0687500000000008
Pressure = -2318.543320
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3398.58 K
Uncertainty = 107.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.1012543602492 107.78738559465138
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3399.1012543602492 107.78738559465138
possibilities:
current fit
0 3399.1012543602492 107.78738559465138
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 -9.834215 0.127597 991.260145 12.988636 -1068.357847 0.00000035 up 4.680e-09
1500/1 -9.763880 0.190733 1481.745715 13.183127 -419.962304 0.00000065 up 5.370e-09
2000/1 -9.659863 0.260298 2022.175920 13.311934 23415.608010 -0.00001306 down 1.780e-08
2800/1 -9.556730 0.366433 2846.712810 13.576614 28542.145640 -0.00003036 down 1.390e-07
3200/1 -9.314866 0.411951 3200.327730 14.626902 -19952.889465 -0.00003109 down 3.440e-08
3200/2 -9.404736 0.422744 3284.175635 14.174011 552.521391 -0.00003121 down 1.020e-07
3200/3 -9.290536 0.417856 3246.197865 14.793071 -27858.679815 -0.00002760 down 1.680e-07
3200/4 -9.382158 0.412290 3202.956735 14.375865 -12832.067455 -0.00003681 down 1.090e-07
3600/1 -8.951850 0.463356 3599.679165 15.895327 -4232.168725 -0.00000298 down 1.390e-05
3600/2 -9.055090 0.468252 3637.710540 15.583083 -12800.107671 -0.00000963 down 9.100e-06
3600/3 -8.932960 0.464042 3605.004115 15.891791 -2310.544247 0.00000504 up 1.410e-05
3600/4 -8.833050 0.456882 3549.385525 16.176929 6378.658006 0.00001717 up 4.590e-05
500/1 -9.900396 0.064457 500.744116 12.780761 1443.653794 -0.00000006 down 1.970e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.25 K
Uncertainty = 107.98 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 55
Total wall time = 38:11:51
Total seconds = 137511
Total GPU hours = 38.20
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3399.2530614744214
STD_LMP = 107.97840968651485
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.37443729
PBE_energy_eV_per_atom = -9.43011025
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.94238052
PBE_energy_eV_per_atom = -8.99702416
DH_LMP_raw_PBE = 0.43205677 eV/atom
DH_LMP_PBE = 0.36060951 eV/atom
DH_PBE = 0.36163883 eV/atom
Cp_solid_PBE = 1.78618143e-04 eV/atom/K
Cp_liquid_PBE = 1.78618143e-04 eV/atom/K
Cp_avg_PBE = 1.78618143e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.43308608 eV/atom
MT_PBE = 3408.95579747 K
Zr2 C1 N1 1.0 5.4559156599999996 -1.6449827100000001 0.0000612400000000 5.4559156599999996 1.6449827100000001 0.0000612400000000 4.9599148000000000 0.0000000000000000 2.8057500700000002 Zr C N 2 1 1 direct 0.2509327400000000 0.2509327400000000 0.2509327400000000 Zr 0.7490672600000000 0.7490672600000000 0.7490672600000000 Zr -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.