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 -10.344440000000001
8.0980760000000007 8.4157709999999994 0.0000000000000000
8.0980790000000002 -8.4157709999999994 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.344 11.679 11.679 92.204 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 6.1743049507738096E-002 6.1743049507738096E-002
0.0000000000000000 5.9412274004909858E-002 -5.9412251995144084E-002
-9.6670288580145453E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps
['Zr']
elements: ['Zr']
counts: [60]
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 = 902.892731
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 12676.393630
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -10453.957930
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 794.921379
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 13180.036040
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -8784.316820
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1994.047350
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 16907.109560
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -3455.977091
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7253.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7258.1535735407315
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -8143.157480
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 2135.748436
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6964.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6970.5744475086776
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -6445.835910
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 3336.218019
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/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
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6695.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6702.2400269624277
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 3177.473484
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 4243.034883
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 1941.103390
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -6561.535774
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 3179.207026
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 4262.492660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 6386.599021
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -11446.357310
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = -2241.999820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1930.72 K
Uncertainty = 6560.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1930.7174124999999 6561.6875496382563
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -599.567285
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -967.976031
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -2464.875580
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 2702.692112
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1936.37 K
Uncertainty = 5559.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1936.3699666238799 5563.4092977721775
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 1 3 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 579.397059
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 702.345786
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -3872.606425
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1943.84 K
Uncertainty = 59.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1943.5187634375191 58.889537577010529
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 1 3 4
2200 0 4 4
current fit
1 1943.5187634375191 58.889537577010529
possibilities:
current fit
1 1943.9500940236207 58.920075315234634
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 -8.403374 0.128196 1000.104187 24.022875 -2090.316287 0.00000024 up 3.330e-08
1500/1 -8.323559 0.194183 1514.887650 24.329626 -750.358322 -0.00000888 down 2.530e-06
1750/1 -8.285007 0.223957 1747.166825 24.287273 5747.508845 -0.00000295 down 2.800e-06
1750/2 -8.290632 0.224330 1750.079660 24.331515 4892.315634 -0.00000313 down 1.420e-07
1750/3 -8.285295 0.223239 1741.567490 24.375025 3373.923024 -0.00001144 down 8.100e-07
1750/4 -8.283929 0.221482 1727.859255 24.340896 3509.390135 -0.00000268 down 6.180e-07
1875/1 -8.273612 0.239533 1868.679870 24.382253 5186.884780 -0.00000439 down 1.030e-08
1875/2 -8.259740 0.242163 1889.194135 24.431527 3756.234382 -0.00000369 down 2.720e-07
1875/3 -8.188236 0.244945 1910.904840 24.924624 -4812.856425 -0.00000850 down 1.820e-05
1875/4 -8.270691 0.239069 1865.061825 24.398459 4308.120243 -0.00000101 down 2.070e-07
2000/1 -8.133039 0.256589 2001.742035 24.925488 2738.830654 0.00000293 up 2.390e-05
2000/2 -8.236201 0.254754 1987.425210 24.602409 2068.776296 -0.00000462 down 1.030e-06
2000/3 -8.100572 0.255449 1992.843630 25.211828 -2199.978934 0.00000207 up 4.680e-05
2000/4 -8.107808 0.257259 2006.968310 25.001109 3049.857060 0.00000348 up 3.930e-05
2200/1 -8.082153 0.280224 2186.127905 25.307169 -2196.457917 -0.00000134 down 4.540e-05
2200/2 -8.078281 0.272868 2128.735355 25.252568 713.633277 0.00000146 up 4.340e-05
2200/3 -8.075992 0.277640 2165.967470 25.303250 -1773.358043 0.00000034 up 4.870e-05
2200/4 -8.079289 0.277211 2162.622495 25.245551 336.374850 0.00000413 up 5.440e-05
500/1 -8.476732 0.064644 504.308664 23.695102 -404.883124 -0.00000009 down 3.430e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1943.76 K
Uncertainty = 58.90 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 48
Total wall time = 4:26:33
Total seconds = 15993
Total GPU hours = 4.44
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1943.7638115164546
STD_LMP = 58.8984948770721
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.27185755
PBE_energy_eV_per_atom = -8.26805832
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.13080573
PBE_energy_eV_per_atom = -8.13980064
DH_LMP_raw_PBE = 0.14105182 eV/atom
DH_LMP_PBE = 0.10692320 eV/atom
DH_PBE = 0.09412905 eV/atom
Cp_solid_PBE = 1.61794943e-04 eV/atom/K
Cp_liquid_PBE = 3.63579425e-04 eV/atom/K
Cp_avg_PBE = 2.42692414e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.12825768 eV/atom
MT_PBE = 1711.17817802 K
Zr2 1.0 3.2392310000000002 0.0000000000000000 0.0000000000000000 -1.6196159999999999 2.8052570000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.1722200000000003 Zr 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 Zr 0.6666670000000000 0.3333330000000000 0.7500000000000000 Zr
No output files have been received yet.