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:
-5.1944464200000002 -7.3460536100000002 5.9980248400000011
-2.5972231800000003 7.3460536699999999 7.4975371400000004
-9.5231518000000008 2.4486845499999998 -4.4985247199999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.813 10.813 10.813 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002
-6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002
5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -6079.283320
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 28721.748100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 11372.439130
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6079.282690
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 2657.740688
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 = 35221.607100
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -33371.367100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = 103.194022
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 = 35981.797300
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -25482.309200
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = 3907.223030
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 = 52556.443300
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 4437.719538
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/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 = 6625.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.3155016313367
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: 1.01875
==============================
Iteration 1
Current scale = 1.01875
Pressure = 171801.928000
New scale = 1.02875
==============================
Iteration 2
Current scale = 1.02875
Pressure = 114786.521500
New scale = 1.03875
==============================
Iteration 3
Current scale = 1.03875
Pressure = 77861.504270
New scale = 1.04875
==============================
Iteration 4
Current scale = 1.04875
Pressure = 44064.781500
New scale = 1.05875
==============================
Iteration 5
Current scale = 1.05875
Pressure = -6423.085100
Step reduced to 0.005
New scale = 1.0537500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/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 = 9742.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.5207566350309
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: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = 49307.573300
New scale = 1.0637500000000002
==============================
Iteration 2
Current scale = 1.0637500000000002
Pressure = 24271.732000
New scale = 1.0737500000000002
==============================
Iteration 3
Current scale = 1.0737500000000002
Pressure = 6231.010684
New scale = 1.0837500000000002
==============================
Iteration 4
Current scale = 1.0837500000000002
Pressure = -18263.114180
Step reduced to 0.005
New scale = 1.0787500000000003
==============================
Iteration 5
Current scale = 1.0787500000000003
Pressure = -2116.990230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/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 = 14307.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14270.224252957147
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: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = 33082.551800
New scale = 1.0637500000000002
==============================
Iteration 2
Current scale = 1.0637500000000002
Pressure = 7355.796080
New scale = 1.0737500000000002
==============================
Iteration 3
Current scale = 1.0737500000000002
Pressure = -18861.414010
Step reduced to 0.005
New scale = 1.0687500000000003
==============================
Iteration 4
Current scale = 1.0687500000000003
Pressure = -810.771330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/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 = 13798.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13753.823958986493
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: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -9140.656118
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = 3220.160380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 18736.057700
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = -20871.456002
Step reduced to 0.005
New scale = 1.0687500000000005
==============================
Iteration 3
Current scale = 1.0687500000000005
Pressure = -17803.221240
New scale = 1.0637500000000006
==============================
Iteration 4
Current scale = 1.0637500000000006
Pressure = 4342.952347
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = 10102.798040
New scale = 1.0737500000000006
==============================
Iteration 2
Current scale = 1.0737500000000006
Pressure = -11594.048600
Step reduced to 0.005
New scale = 1.0687500000000008
==============================
Iteration 3
Current scale = 1.0687500000000008
Pressure = -2866.535887
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: 1.0787500000000003
==============================
Iteration 1
Current scale = 1.0787500000000003
Pressure = -9435.001713
Step reduced to 0.005
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = 9800.602610
Step reduced to 0.0025
New scale = 1.0762500000000004
==============================
Iteration 3
Current scale = 1.0762500000000004
Pressure = 6866.635890
New scale = 1.0787500000000003
==============================
Iteration 4
Current scale = 1.0787500000000003
Pressure = -6570.184580
Step reduced to 0.00125
New scale = 1.0775000000000003
==============================
Iteration 5
Current scale = 1.0775000000000003
Pressure = -7720.199367
New scale = 1.0762500000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0762500000000004
==============================
Iteration 1
Current scale = 1.0762500000000004
Pressure = 4143.331970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0762500000000004
==============================
Iteration 1
Current scale = 1.0762500000000004
Pressure = -2404.762550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3595.09 K
Uncertainty = 11532.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3595.0855444000008 11516.930655750151
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 2 2 4
=== 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: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0762500000000004
==============================
Iteration 1
Current scale = 1.0762500000000004
Pressure = 13786.425200
New scale = 1.0862500000000004
==============================
Iteration 2
Current scale = 1.0862500000000004
Pressure = -3191.526590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 2 | 2 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.50 K
Uncertainty = 11936.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.5026283531797 11927.028347754449
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 2 2 4
4000 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
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0862500000000004
==============================
Iteration 1
Current scale = 1.0862500000000004
Pressure = -4713.653750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0862500000000004
==============================
Iteration 1
Current scale = 1.0862500000000004
Pressure = 7130.108300
New scale = 1.0962500000000004
==============================
Iteration 2
Current scale = 1.0962500000000004
Pressure = -16992.922050
Step reduced to 0.005
New scale = 1.0912500000000005
==============================
Iteration 3
Current scale = 1.0912500000000005
Pressure = -4332.026520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0912500000000005
==============================
Iteration 1
Current scale = 1.0912500000000005
Pressure = -12761.388070
Step reduced to 0.005
New scale = 1.0862500000000006
==============================
Iteration 2
Current scale = 1.0862500000000006
Pressure = -8897.325361
New scale = 1.0812500000000007
==============================
Iteration 3
Current scale = 1.0812500000000007
Pressure = 11800.258840
Step reduced to 0.0025
New scale = 1.0837500000000007
==============================
Iteration 4
Current scale = 1.0837500000000007
Pressure = 8457.521630
New scale = 1.0862500000000006
==============================
Iteration 5
Current scale = 1.0862500000000006
Pressure = -8482.957200
Step reduced to 0.00125
New scale = 1.0850000000000006
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.00 K
Uncertainty = 137.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3608.3748774308610 135.40489291144888
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 2 2 4
4000 0 4 4
current fit
1 3608.3748774308610 135.40489291144888
possibilities:
current fit
0 3608.3748774308610 135.40489291144888
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 -9.700809 0.129033 1002.038471 9.859574 877.391300 -0.00000045 down 1.140e-08 P1 (1)
1500/1 -9.632826 0.193804 1505.034940 10.017835 3378.732011 -0.00000028 down 5.530e-09 P1 (1)
2000/1 -9.505627 0.255812 1986.573800 10.302255 1767.697065 0.00000027 up 2.780e-08 P1 (1)
2800/1 -9.428291 0.363116 2819.868435 10.345352 39655.407000 -0.00002064 down 9.710e-08 P1 (1)
3200/1 -9.308686 0.414799 3221.228915 10.784495 6001.626501 -0.00003049 down 2.300e-07 P1 (1)
3200/2 -9.345536 0.420781 3267.684505 10.690749 13648.472957 -0.00002775 down 1.200e-07 P1 (1)
3200/3 -9.340878 0.412987 3207.155465 10.688372 14412.281865 -0.00002814 down 1.770e-07 P1 (1)
3200/4 -9.351215 0.416240 3232.417130 10.752118 -850.045532 -0.00003685 down 2.470e-07 P1 (1)
3600/1 -9.030708 0.462333 3590.363860 12.003106 -42311.186700 -0.00001558 down 3.550e-06 P1 (1)
3600/2 -9.112276 0.465017 3611.207940 11.638271 -36049.950050 -0.00002618 down 1.380e-06 P1 (1)
3600/3 -9.072781 0.459693 3569.861010 11.953130 -67972.052750 -0.00002840 down 2.820e-06 P1 (1)
3600/4 -8.946746 0.471600 3662.327620 12.193827 -12998.833502 -0.00000229 down 2.730e-05 P1 (1)
4000/1 -8.609549 0.509939 3960.059535 13.533934 14403.646447 0.00001250 up 9.460e-05 P1 (1)
4000/2 -8.611229 0.521585 4050.500770 13.638009 15931.732041 0.00001124 up 1.090e-04 P1 (1)
4000/3 -8.617901 0.514730 3997.263290 13.602943 14460.798570 0.00000853 up 1.120e-04 P1 (1)
4000/4 -8.609739 0.512735 3981.769670 13.483449 19541.068185 0.00001814 up 1.180e-04 P1 (1)
500/1 -9.766206 0.064570 501.436631 9.707020 -848.793660 -0.00000023 down 7.320e-10 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3607.60 K
Uncertainty = 135.66 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 71
Total wall time = 18:44:59
Total seconds = 67499
Total GPU hours = 18.75
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3607.595235149366
STD_LMP = 135.66339736086735
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.26928176
PBE_energy_eV_per_atom = -9.30002226
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.74207607
PBE_energy_eV_per_atom = -8.81311735
DH_LMP_raw_PBE = 0.52720568 eV/atom
DH_LMP_PBE = 0.37487301 eV/atom
DH_PBE = 0.33457224 eV/atom
Cp_solid_PBE = 1.90415843e-04 eV/atom/K
Cp_liquid_PBE = 9.87240294e-04 eV/atom/K
Cp_avg_PBE = 2.85623765e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.48690491 eV/atom
MT_PBE = 3219.76026117 K
Ti1 N1 1.0 2.5972232200000001 0.0000000000000000 1.4995082399999999 0.8657410800000001 2.4486845499999998 1.4995082399999999 0.0000000100000000 0.0000000100000000 2.9990144500000002 Ti N 1 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
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