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 -9.7500000000000000
0.0000000000000000 9.7500000000000000 0.0000000000000000
9.7500000000000018 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.750 9.750 9.750 90.000 90.000 90.000
In UNIT-cell, number of atoms: 28 32 total: 60
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10256410256410255
0.0000000000000000 0.10256410256410256 -0.0000000000000000
-0.10256410256410256 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 28 32 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [28, 32]
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 = -27403.115800
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -3437.782575
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 12990.276149
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -35435.759100
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -12114.153020
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 12990.279048
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = 310.106599
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 21090.169100
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -29955.723600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -4441.015510
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 14986.933460
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -29547.641290
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -7622.927084
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 14986.930390
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 2762.189348
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/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 = 6637.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.9589460856132
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: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 32934.822100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -14128.509390
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 7576.585680
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -3848.028284
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/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 = 9738.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9726.0308004199669
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: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 31609.770150
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -8317.719840
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 13018.448107
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 1260.034570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/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 = 12760.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12772.648793700684
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 30613.569400
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 3139.987710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/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 = 17733.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17725.788561483343
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -17266.003270
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -3415.075540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/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 = 16668.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16728.849595251402
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 6454.997160
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -25478.681020
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -12755.237940
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 6460.637520
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = -4401.563430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -4343.020820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 14375.873980
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -14800.903770
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -3305.235788
Converged!
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 24818.307000
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -575.375630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -8106.415270
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -2882.443870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -6647.863330
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 9288.263701
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 2697.697241
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/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 = 4198.73 K
Uncertainty = 106.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.3632619001737 106.57004857380174
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 4199.3632619001737 106.57004857380174
possibilities:
current fit
0 4199.3632619001737 106.57004857380174
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 -9.520020 0.127857 997.458153 14.371050 -806.317180 -0.00000019 down 6.550e-10
1500/1 -9.447922 0.189773 1480.489010 14.551878 1355.103620 0.00000069 up 5.670e-09
2000/1 -9.381997 0.261981 2043.804930 14.721360 -580.999845 -0.00000120 down 2.850e-08
2800/1 -9.249140 0.360192 2809.982570 15.077800 -2259.114749 0.00000072 up 1.900e-08
3600/1 -9.063097 0.457073 3565.783020 15.638980 -1854.513192 0.00000193 up 1.740e-07
4000/1 -8.805182 0.503036 3924.360740 16.136108 11513.213411 0.00003426 up 8.650e-07
4000/2 -8.987139 0.516232 4027.302920 15.856979 -1980.103375 -0.00000316 down 1.250e-09
4000/3 -8.969704 0.513445 4005.565520 15.729098 10137.665515 0.00001199 up 2.980e-07
4000/4 -8.848183 0.516449 4029.001175 16.207004 2261.262420 0.00000295 up 1.230e-07
4400/1 -8.313545 0.554650 4327.020570 16.953143 34391.304700 0.00008865 up 8.570e-05
4400/2 -8.457058 0.535534 4177.886845 16.739050 31009.020500 0.00004663 up 8.790e-06
4400/3 -8.420499 0.536776 4187.579520 16.579655 39450.235754 0.00007792 up 3.360e-05
4400/4 -8.357356 0.540539 4216.934185 16.644455 43228.030950 0.00009343 up 6.530e-05
500/1 -9.587469 0.063722 497.119090 14.188897 1634.397151 0.00000020 up 8.810e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/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 = 4199.18 K
Uncertainty = 106.34 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2ed6d333-a369-439f-9d03-68c526ebb32a/C28Zr32/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 57
Total wall time = 5:57:31
Total seconds = 21451
Total GPU hours = 5.96
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4199.182895300417
STD_LMP = 106.34023193238008
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.89839167
PBE_energy_eV_per_atom = -9.00691997
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.30928087
PBE_energy_eV_per_atom = -8.46735176
DH_LMP_raw_PBE = 0.58911079 eV/atom
DH_LMP_PBE = 0.51220194 eV/atom
DH_PBE = 0.46265936 eV/atom
Cp_solid_PBE = 1.92272137e-04 eV/atom/K
Cp_liquid_PBE = 1.92272137e-04 eV/atom/K
Cp_avg_PBE = 1.92272137e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.53956822 eV/atom
MT_PBE = 3793.01822639 K
title
1.00000000000000
9.7500000000000014 0.0000000000000000 0.0000000000000000
0.0000000000000000 9.7500000000000007 0.0000000000000000
0.0000000000000000 0.0000000000000000 9.7500000000000007
C Zr
28 32
Cartesian
2.45000000 0.00000000 0.00000000
7.35000000 0.00000000 0.00000000
9.80000000 2.45000000 0.00000000
9.80000000 7.35000000 0.00000000
9.80000000 0.00000000 7.35000000
9.80000000 0.00000000 2.45000000
4.90000000 7.35000000 0.00000000
7.35000000 4.90000000 0.00000000
7.35000000 7.35000000 7.35000000
7.35000000 7.35000000 2.45000000
4.90000000 0.00000000 7.35000000
7.35000000 2.45000000 7.35000000
7.35000000 0.00000000 4.90000000
2.45000000 7.35000000 7.35000000
9.80000000 4.90000000 7.35000000
9.80000000 2.45000000 4.90000000
7.35000000 4.90000000 4.90000000
4.90000000 0.00000000 2.45000000
7.35000000 2.45000000 2.45000000
2.45000000 7.35000000 2.45000000
9.80000000 4.90000000 2.45000000
2.45000000 4.90000000 0.00000000
4.90000000 2.45000000 0.00000000
2.45000000 2.45000000 7.35000000
2.45000000 4.90000000 4.90000000
4.90000000 2.45000000 4.90000000
4.90000000 4.90000000 2.45000000
2.45000000 2.45000000 2.45000000
9.80000000 0.00000000 0.00000000
7.35000000 7.35000000 0.00000000
7.35000000 0.00000000 7.35000000
9.80000000 7.35000000 7.35000000
9.80000000 0.00000000 4.90000000
7.35000000 7.35000000 4.90000000
7.35000000 0.00000000 2.45000000
9.80000000 7.35000000 2.45000000
9.80000000 4.90000000 0.00000000
7.35000000 2.45000000 0.00000000
7.35000000 4.90000000 7.35000000
9.80000000 2.45000000 7.35000000
9.80000000 4.90000000 4.90000000
7.35000000 2.45000000 4.90000000
7.35000000 4.90000000 2.45000000
9.80000000 2.45000000 2.45000000
4.90000000 0.00000000 0.00000000
2.45000000 7.35000000 0.00000000
2.45000000 0.00000000 7.35000000
4.90000000 7.35000000 7.35000000
4.90000000 0.00000000 4.90000000
2.45000000 7.35000000 4.90000000
2.45000000 0.00000000 2.45000000
4.90000000 7.35000000 2.45000000
4.90000000 4.90000000 0.00000000
2.45000000 2.45000000 0.00000000
2.45000000 4.90000000 7.35000000
4.90000000 2.45000000 7.35000000
4.90000000 4.90000000 4.90000000
2.45000000 2.45000000 4.90000000
2.45000000 4.90000000 2.45000000
4.90000000 2.45000000 2.45000000
No output files have been received yet.