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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
7.0458692000000003 7.0462305799999996 7.0462285800000002
-10.568803800000001 3.5231152899999998 7.0462285800000002
3.5229346000000001 -10.569345869999999 7.0462285800000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.204 13.182 13.182 98.212 90.001 89.997
In UNIT-cell, number of atoms: 1 3 total: 4
Inverse Matrix is:
4.7309043621379360E-002 -5.9136304526724200E-002 1.1827260905344840E-002
4.7306617282645527E-002 1.1826654320661380E-002 -5.9133271603306913E-002
4.7306630710145563E-002 4.7306630710145556E-002 4.7306630710145563E-002
In SUPER-cell, number of atoms: 48 144 total: 192
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [48, 144]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 18901.234600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21957.873600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2146.663984
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 1 folders
=== Find next job to run ===
next job: 1 MD duplicate(s) at 500 K
next job: 1 MD duplicate(s) at 1000 K
next job: 1 MD duplicate(s) at 1500 K
next job: 1 MD duplicate(s) at 2000 K
500, 500, 1
Adaptive temp step = 100
500
1000, 1000, 1
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 27473.741900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -14185.341600
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 5935.647500
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -4437.523776
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 1
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 30165.656200
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -7204.529690
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 10164.425600
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 1432.858601
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 1
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 46989.440000
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 11243.932500
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -19176.011900
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -3559.170687
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/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 = 6634.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.7553385030415
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 54424.152200
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 24223.270600
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 222.423880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/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 = 10798.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10805.572582758683
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 19622.545300
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -9658.531409
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 3736.590600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/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 = 10867.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10860.037425800223
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -799.757710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -6895.065117
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 9631.046730
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 2189.858850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 7269.019090
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -18634.131630
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -8087.418079
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 7269.142830
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 225.506023
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 9131.504560
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -17195.090774
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -3230.450730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 2901.880174
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3335.215960
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [48, 144]
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 /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 0 | 3 | 3
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2203.12 K
Uncertainty = 115.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2203.4573997538982 115.96751007973452
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 3 3
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3336.483800
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/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
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.00 K
Uncertainty = 107.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.3753305906971 107.62757467586341
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.3753305906971 107.62757467586341
possibilities:
current fit
0 2197.3753305906971 107.62757467586341
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 -5.566168 0.127694 990.465871 11.826272 -1021.899440 0.00000068 up 1.470e-07 P1 (1)
1500/1 -5.487647 0.191114 1482.384095 12.109394 808.696612 0.00000042 up 1.560e-07
2000/1 -5.394638 0.257877 2000.231550 12.414487 5931.262170 -0.00000338 down 1.300e-07 P1 (1)
2000/2 -5.376391 0.256441 1989.097125 12.494884 3557.988223 -0.00000225 down 1.010e-07 P1 (1)
2000/3 -5.375726 0.259657 2014.035170 12.524505 728.250751 -0.00000084 down 6.880e-07 P1 (1)
2000/4 -5.386795 0.260564 2021.072100 12.484414 677.242892 -0.00000438 down 1.390e-07 P1 (1)
2400/1 -5.062900 0.308066 2389.521340 13.916307 -10510.962810 0.00001349 up 8.940e-05 P1 (1)
2400/2 -5.066152 0.307402 2384.375565 13.848862 -6152.448863 0.00001093 up 1.010e-04 P1 (1)
2400/3 -5.065088 0.311303 2414.631875 13.914778 -12083.920660 0.00000870 up 8.420e-05 P1 (1)
2400/4 -5.066909 0.307357 2384.029475 13.881394 -8034.090068 0.00000968 up 8.520e-05 P1 (1)
2800/1 -4.986843 0.359991 2792.286445 14.312450 -5056.331929 0.00001021 up 1.360e-04 P1 (1)
500/1 -5.636746 0.064260 498.436168 11.554044 162.001993 0.00000005 up 6.350e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/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
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.77 K
Uncertainty = 107.55 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/cost_table.out
Collected 47 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 47
Total wall time = 24:30:34
Total seconds = 88234
Total GPU hours = 24.51
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.7673108884414
STD_LMP = 107.54523563250045
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.38296829
PBE_energy_eV_per_atom = -5.19414148
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.06406615
PBE_energy_eV_per_atom = -4.90849099
DH_LMP_raw_PBE = 0.31890215 eV/atom
DH_LMP_PBE = 0.25025842 eV/atom
DH_PBE = 0.21700676 eV/atom
Cp_solid_PBE = 1.64456263e-04 eV/atom/K
Cp_liquid_PBE = 1.78762370e-04 eV/atom/K
Cp_avg_PBE = 1.71609316e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.28565049 eV/atom
MT_PBE = 1905.75150495 K
Al1 Ni3 1.0 3.5229346000000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.5231152899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5231142900000001 Al Ni 1 3 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.0000000000000000 0.5000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.0000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.5000000000000000 0.0000000000000000 Ni
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