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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps
['C', 'N', 'Hf']
elements: ['C', 'N', 'Hf']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = -19623.486600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 10752.817540
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -4787.567580
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 18252.437680
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -43104.028700
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -13958.149950
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 18252.403610
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 1958.127205
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 35032.328000
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -24542.704900
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 6479.728274
Step reduced to 0.0025
New scale = 1.0074999999999998
==============================
Iteration 4
Current scale = 1.0074999999999998
Pressure = -10742.052593
Step reduced to 0.00125
New scale = 1.0062499999999999
==============================
Iteration 5
Current scale = 1.0062499999999999
Pressure = -2244.659967
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0062499999999999
==============================
Iteration 1
Current scale = 1.0062499999999999
Pressure = 32141.462700
New scale = 1.0162499999999999
==============================
Iteration 2
Current scale = 1.0162499999999999
Pressure = -22885.328900
Step reduced to 0.005
New scale = 1.01125
==============================
Iteration 3
Current scale = 1.01125
Pressure = 4475.666820
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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 = 6596.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.3874820859128
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: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 150691.085000
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = 67085.345100
New scale = 1.03125
==============================
Iteration 3
Current scale = 1.03125
Pressure = 59014.927260
New scale = 1.04125
==============================
Iteration 4
Current scale = 1.04125
Pressure = 8137.012560
New scale = 1.05125
==============================
Iteration 5
Current scale = 1.05125
Pressure = -39340.091154
Step reduced to 0.005
New scale = 1.0462500000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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 = 9745.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9712.4220776219427
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: 1.0462500000000001
==============================
Iteration 1
Current scale = 1.0462500000000001
Pressure = 35346.677200
New scale = 1.0562500000000001
==============================
Iteration 2
Current scale = 1.0562500000000001
Pressure = 13130.098800
New scale = 1.0662500000000001
==============================
Iteration 3
Current scale = 1.0662500000000001
Pressure = -11019.878780
Step reduced to 0.005
New scale = 1.0612500000000002
==============================
Iteration 4
Current scale = 1.0612500000000002
Pressure = -1338.278520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12758.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12720.008938965060
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 34360.532000
New scale = 1.0712500000000003
==============================
Iteration 2
Current scale = 1.0712500000000003
Pressure = 6593.526630
New scale = 1.0812500000000003
==============================
Iteration 3
Current scale = 1.0812500000000003
Pressure = -1290.567400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17692.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17695.057805338864
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0812500000000003
==============================
Iteration 1
Current scale = 1.0812500000000003
Pressure = -17483.978265
Step reduced to 0.005
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = -14102.436945
New scale = 1.0712500000000005
==============================
Iteration 3
Current scale = 1.0712500000000005
Pressure = -15645.227859
New scale = 1.0662500000000006
==============================
Iteration 4
Current scale = 1.0662500000000006
Pressure = 11824.982690
Step reduced to 0.0025
New scale = 1.0687500000000005
==============================
Iteration 5
Current scale = 1.0687500000000005
Pressure = -6282.134950
Step reduced to 0.00125
New scale = 1.0675000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16686.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16679.156053100069
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 1521.124280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 3177.857720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = -5291.008210
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = 7047.953360
Step reduced to 0.0025
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = 25793.520500
New scale = 1.0675000000000006
==============================
Iteration 4
Current scale = 1.0675000000000006
Pressure = 15770.668800
New scale = 1.0700000000000005
==============================
Iteration 5
Current scale = 1.0700000000000005
Pressure = -8828.936610
Step reduced to 0.00125
New scale = 1.0687500000000005
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0812500000000003
==============================
Iteration 1
Current scale = 1.0812500000000003
Pressure = -9360.584920
Step reduced to 0.005
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = -7380.182472
New scale = 1.0712500000000005
==============================
Iteration 3
Current scale = 1.0712500000000005
Pressure = 20565.583010
Step reduced to 0.0025
New scale = 1.0737500000000004
==============================
Iteration 4
Current scale = 1.0737500000000004
Pressure = -2270.449610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0737500000000004
==============================
Iteration 1
Current scale = 1.0737500000000004
Pressure = -2773.252860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0737500000000004
==============================
Iteration 1
Current scale = 1.0737500000000004
Pressure = 11032.443160
New scale = 1.0837500000000004
==============================
Iteration 2
Current scale = 1.0837500000000004
Pressure = -38382.473306
Step reduced to 0.005
New scale = 1.0787500000000005
==============================
Iteration 3
Current scale = 1.0787500000000005
Pressure = 1359.725260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4198.64 K
Uncertainty = 106.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4198.8614339033938 106.22718219901765
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4198.8614339033938 106.22718219901765
possibilities:
current fit
0 4198.8614339033938 106.22718219901765
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 -10.651760 0.128528 1002.162608 12.387267 -781.097026 0.00000024 up 1.300e-09
1500/1 -10.583393 0.194337 1515.297980 12.576387 -4681.977965 0.00000009 up 5.060e-09
2000/1 -10.457899 0.256560 2000.465620 12.795167 2297.542838 -0.00000047 down 5.180e-08
2800/1 -10.354932 0.364440 2841.632760 12.808470 44628.137600 -0.00003074 down 1.060e-08
3600/1 -10.092631 0.464909 3625.013980 13.931735 -27510.877900 -0.00004808 down 3.450e-08
4000/1 -10.008775 0.519701 4052.241450 14.222455 -26154.679625 -0.00003359 down 1.610e-06
4000/2 -9.894038 0.515907 4022.658050 14.789417 -52801.411750 -0.00004543 down 4.330e-07
4000/3 -9.963014 0.522793 4076.347790 14.520526 -42223.494700 -0.00004132 down 4.710e-08
4000/4 -9.959433 0.516387 4026.398370 14.480975 -43049.467850 -0.00004736 down 1.560e-08
4400/1 -9.292843 0.564650 4402.722390 16.366717 24004.183356 0.00002517 up 9.620e-05
4400/2 -9.614234 0.562816 4388.418880 15.259714 685.708701 0.00000770 up 3.140e-06
4400/3 -9.258019 0.556215 4336.948085 16.409034 23617.216290 0.00003370 up 6.910e-05
4400/4 -9.244253 0.570059 4444.895235 16.915039 2122.269706 0.00001148 up 7.120e-05
500/1 -10.717798 0.063538 495.418710 12.227764 1449.815697 0.00000006 up 2.980e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.23 K
Uncertainty = 106.51 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 62
Total wall time = 7:45:19
Total seconds = 27919
Total GPU hours = 7.76
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4199.227590616676
STD_LMP = 106.51212092930245
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.98931309
PBE_energy_eV_per_atom = -11.42583848
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.36037988
PBE_energy_eV_per_atom = -10.84251415
DH_LMP_raw_PBE = 0.62893320 eV/atom
DH_LMP_PBE = 0.54851147 eV/atom
DH_PBE = 0.50290259 eV/atom
Cp_solid_PBE = 2.01054339e-04 eV/atom/K
Cp_liquid_PBE = 2.01054339e-04 eV/atom/K
Cp_avg_PBE = 2.01054339e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.58332433 eV/atom
MT_PBE = 3850.06069931 K
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No output files have been received yet.