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:
0.0000000000000000 0.0000000000000000 -13.016881980000001
11.118382960000000 9.6288047200000015 0.0000000000000000
11.118382960000000 -9.6288047200000015 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.017 14.708 14.708 81.787 90.000 90.000
In UNIT-cell, number of atoms: 4 2 total: 6
Inverse Matrix is:
0.0000000000000000 4.4970568274075709E-002 4.4970568274075709E-002
0.0000000000000000 5.1927525226620225E-002 -5.1927525226620225E-002
-7.6823313104971383E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 64 32 total: 96
====================================================================================================
/projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps
['In', 'Bi']
elements: ['In', 'Bi']
counts: [64, 32]
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 = 15468.848400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5784.594950
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -2062.054328
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 13008.014330
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5723.374990
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 30.033463
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 11345.942484
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 5162.169890
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -191.024520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9482.719120
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5438.976600
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 1779.849020
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2289.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2288.4793573132110
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -9079.625370
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5440.653320
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1500.227370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2087.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2088.3178787600800
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -5718.178750
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -1951.464716
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1737.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1734.8041292064174
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2619.689258
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -1903.990790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2611.615900
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1641.937540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1848.585812
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1652.988555
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 621.06 K
Uncertainty = 442.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 620.52218468368346 442.60935128964184
250 1 0 1
375 4 0 4
500 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6534.683210
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -505.049277
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 488.52 K
Uncertainty = 64.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 488.45418938668666 63.943268948970974
250 1 0 1
375 4 0 4
500 1 3 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
625, 625, 1
Adaptive temp step = 100
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2871.318937
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 479.58 K
Uncertainty = 43.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 479.58775568400904 43.197346035582214
250 1 0 1
375 4 0 4
500 1 3 4
625 0 1 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
625, 625, 4
Adaptive temp step = 100
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2404.819151
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2328.039919
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1640.370924
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
625, 625, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 473.96 K
Uncertainty = 32.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 473.94684883349674 32.153020666771582
250 1 0 1
375 4 0 4
500 1 3 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 473.94684883349674 32.153020666771582
possibilities:
current fit
0 473.94684883349674 32.153020666771582
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 -2.900015 0.128166 996.727585 35.857666 -2054.498518 0.00000399 up 1.050e-04
1500/1 -2.845182 0.191803 1491.621665 38.136096 -1137.267973 0.00000478 up 1.830e-04
2000/1 -2.787891 0.257489 2002.453600 40.514033 1554.026658 0.00000627 up 1.310e-04
250/1 -3.065776 0.032231 250.655890 30.338608 593.616164 0.00000005 up 1.320e-07
375/1 -3.044000 0.048028 373.505838 30.910435 -588.740880 0.00000038 up 1.780e-06
375/2 -3.045531 0.048682 378.588872 30.927846 -784.361042 -0.00000029 down 9.650e-07
375/3 -3.045502 0.048272 375.404948 30.955530 -877.221442 0.00000028 up 7.700e-07
375/4 -3.044972 0.048059 373.748853 30.974449 -995.398071 0.00000062 up 3.520e-07
500/1 -2.995613 0.062750 487.997056 32.171700 63.048614 0.00000443 up 1.600e-05
500/2 -2.992453 0.063533 494.083728 32.514532 -1254.949187 0.00000467 up 2.150e-05
500/3 -3.000702 0.063563 494.317376 32.293228 -1463.433640 0.00000254 up 7.270e-08
500/4 -2.995466 0.063595 494.571595 32.361091 -838.444759 0.00000343 up 1.700e-05
625/1 -2.961122 0.079896 621.337044 33.544679 -1776.706777 0.00000239 up 3.050e-05
625/2 -2.961332 0.080379 625.095747 33.588439 -1984.577943 0.00000226 up 4.030e-05
625/3 -2.960135 0.080088 622.829205 33.712037 -2405.299559 0.00000217 up 4.960e-05
625/4 -2.961655 0.080346 624.835146 33.390708 -571.443485 0.00000190 up 5.060e-05
750/1 -2.937767 0.096440 749.997280 34.566778 -2769.037558 0.00000326 up 6.410e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 473.95 K
Uncertainty = 32.23 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 46
Total wall time = 21:59:30
Total seconds = 79170
Total GPU hours = 21.99
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 473.9479227974133
STD_LMP = 32.23211655069106
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.03603298
PBE_energy_eV_per_atom = -2.92732523
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.99134286
PBE_energy_eV_per_atom = -2.88089535
DH_LMP_raw_PBE = 0.04469011 eV/atom
DH_LMP_PBE = 0.02358398 eV/atom
DH_PBE = 0.02532374 eV/atom
Cp_solid_PBE = 2.83734792e-04 eV/atom/K
Cp_liquid_PBE = 1.38387933e-04 eV/atom/K
Cp_avg_PBE = 2.11061362e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.04642988 eV/atom
MT_PBE = 508.91052853 K
In4 Bi2 1.0 2.7795957400000000 -4.8144023599999999 -0.0000000000000000 2.7795957400000000 4.8144023599999999 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5084409900000004 In Bi 4 2 direct -0.0000000000000000 0.0000000000000000 0.5000000000000000 In 0.0000000000000000 0.0000000000000000 0.0000000000000000 In 0.3333330000000000 0.6666670000000000 0.7500000000000000 In 0.6666670000000000 0.3333330000000000 0.2500000000000000 In 0.3333330000000000 0.6666670000000000 0.2500000000000000 Bi 0.6666670000000000 0.3333330000000000 0.7500000000000000 Bi
No output files have been received yet.