Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
4.3029141900000001 -2.9999999999999997E-008 -9.9371513300000007
9.3229801600000002 -4.0568263900000003 3.7264336800000000
-3.5857635800000001 -10.142066080000001 -1.2421466199999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.829 10.829 10.829 88.492 91.508 88.492
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.3767634244513428E-002 7.9453200434116883E-002 -3.1781279944501584E-002
-1.4045387268775461E-003 -3.2304613373348973E-002 -8.5677394039037333E-002
-8.6010642187172665E-002 3.4404256632973515E-002 -1.3761702256298079E-002
In SUPER-cell, number of atoms: 117 total: 117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
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/projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps
['Co']
elements: ['Co']
counts: [117]
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 = 2400.665771
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 = 58102.663000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6560.475660
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -37262.434700
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -17080.153644
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 6667.634097
Step reduced to 0.0025
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 44829.776600
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 2063.958082
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 41686.949700
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 3500.198279
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 = 7258.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7251.2763419993653
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -18062.296790
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -1316.810383
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 = 6970.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6970.4200164124832
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -6061.096223
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 13454.894520
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 1107.045200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6970.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6989.5019697464450
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 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
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1380.125922
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 177.550130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6379.049563
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 25302.297600
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 11582.055610
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -791.541560
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 5661.002120
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -29812.274330
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -11848.200330
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 2670.447490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 5341.381890
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -24972.339000
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -10599.619410
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 1511.806390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 1460.515110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1666.70 K
Uncertainty = 290.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1667.2566965487244 290.66689208706788
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -2360.125742
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1712.88 K
Uncertainty = 122.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1712.7162786416411 122.05895729600343
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4730.761760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4372.746252
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6429.379291
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 11459.692450
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -1490.720730
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1709.90 K
Uncertainty = 1292.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1709.9025762289998 1308.9557734152570
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -1574.772482
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 3436.154120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 3569.008860
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1724.97 K
Uncertainty = 71.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1724.4810857989562 72.260280822877547
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
current fit
1 1724.4810857989562 72.260280822877547
possibilities:
current fit
1 1724.6629156728441 72.042796254378118
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 -6.952217 0.128814 1000.823528 11.479903 -12560.125275 0.00000188 up 1.050e-08
1500/1 -6.885029 0.192273 1493.870765 11.562698 12502.394309 -0.00000288 down 8.330e-08
1500/2 -6.887828 0.194826 1513.710900 11.508845 20311.053950 -0.00000567 down 6.490e-09
1500/3 -6.884057 0.191404 1487.121005 11.533273 17666.678925 -0.00000239 down 6.240e-08
1500/4 -6.887733 0.195205 1516.651020 11.516321 19258.795100 -0.00000509 down 2.830e-08
1625/1 -6.835234 0.215339 1673.085550 11.911205 -17945.118245 -0.00002002 down 2.010e-06
1625/2 -6.868771 0.210284 1633.812415 11.542541 25174.963850 -0.00000703 down 5.330e-08
1625/3 -6.865939 0.208105 1616.879430 11.556758 24246.238400 -0.00000615 down 5.140e-08
1625/4 -6.703495 0.208238 1617.915115 12.252347 -5632.610404 0.00000261 up 2.270e-05
1750/1 -6.797362 0.230740 1792.743860 12.079834 -23872.867270 -0.00001680 down 1.380e-06
1750/2 -6.673433 0.223378 1735.547295 12.337750 -2341.038030 0.00000592 up 3.520e-05
1750/3 -6.672133 0.224536 1744.544820 12.393464 -7582.805325 0.00000476 up 2.880e-05
1750/4 -6.848347 0.229349 1781.935765 11.651131 19212.167700 -0.00000804 down 3.070e-08
1875/1 -6.632682 0.240564 1869.071060 12.555527 -8957.750560 0.00000411 up 4.540e-05
1875/2 -6.646623 0.241419 1875.716800 12.484916 -5973.799430 0.00000578 up 3.250e-05
1875/3 -6.625443 0.237705 1846.858290 12.543486 -4649.095266 0.00000330 up 3.440e-05
1875/4 -6.635155 0.239072 1857.482900 12.516883 -6345.483020 0.00000551 up 3.600e-05
2000/1 -6.602475 0.257187 1998.225775 12.689454 -10181.726315 0.00000290 up 4.680e-05
500/1 -7.026481 0.065803 511.257442 11.181027 -921.600962 -0.00000040 down 5.260e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
Co1 1.0 2.1514571199999999 0.0000000100000000 1.2421445600000001 0.7171527200000000 2.0284132200000000 1.2421445600000001 0.0000000100000000 0.0000000100000000 2.4842880900000002 Co 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Co
No output files have been received yet.