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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -11.277612840000000
0.0000000000000000 11.277612840000000 0.0000000000000000
11.277612840000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.278 11.278 11.278 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.8671247558095828E-002
0.0000000000000000 8.8671247558095828E-002 -0.0000000000000000
-8.8671247558095828E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 64 64 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
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/projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps
['Co', 'Al']
elements: ['Co', 'Al']
counts: [64, 64]
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 = 13513.415960
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29107.769600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6719.925350
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 13513.415360
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 3709.324000
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 31044.239200
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -13354.427490
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 9063.493925
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = -2476.753749
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 25950.727200
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -17640.178550
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 3188.386651
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 31887.458600
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -5898.677200
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 11284.705651
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 2614.101450
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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 = 6617.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6613.3278651674318
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 42908.132600
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 8271.547220
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -23604.199760
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -7340.582485
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = 8271.569190
Step reduced to 0.0025
New scale = 1.0350000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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 = 9720.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.5655290247250
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 35981.798600
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 8727.351541
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -18672.021380
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = -8658.532540
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = 8728.587251
Step reduced to 0.0025
New scale = 1.0475000000000008
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14299.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14291.134191262388
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -26392.419563
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -11079.408348
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = 4049.276440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13769.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13785.249706338025
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 6919.098204
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = -19014.318320
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 3
Current scale = 1.042500000000001
Pressure = -6630.316177
New scale = 1.0375000000000012
==============================
Iteration 4
Current scale = 1.0375000000000012
Pressure = 6921.836822
Step reduced to 0.0025
New scale = 1.0400000000000011
==============================
Iteration 5
Current scale = 1.0400000000000011
Pressure = 481.149090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0400000000000011
==============================
Iteration 1
Current scale = 1.0400000000000011
Pressure = 12376.593864
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = -15512.446520
Step reduced to 0.005
New scale = 1.0450000000000013
==============================
Iteration 3
Current scale = 1.0450000000000013
Pressure = -3634.672380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000013
==============================
Iteration 1
Current scale = 1.0450000000000013
Pressure = -15491.946635
Step reduced to 0.005
New scale = 1.0400000000000014
==============================
Iteration 2
Current scale = 1.0400000000000014
Pressure = -731.450410
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -734.863720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 10196.027930
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -15900.615158
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -4187.074149
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -5477.700560
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = 7736.021300
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = 2786.982910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2955.29 K
Uncertainty = 360.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2952.8023049208837 362.87328032352934
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 3 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 3672.054686
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -4238.147795
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -559.479145
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.12 K
Uncertainty = 116.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3116.9567369475544 116.13477898379338
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3116.9567369475544 116.13477898379338
possibilities:
current fit
0 3116.9567369475544 116.13477898379338
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 -5.895941 0.129271 1004.005623 12.023306 -1682.419708 0.00000029 up 5.120e-09
1500/1 -5.818285 0.195868 1521.242700 12.310512 -3502.548013 0.00000003 up 1.170e-08
2000/1 -5.727378 0.259421 2014.842450 12.661281 -6105.029835 0.00000101 up 3.530e-08
2800/1 -5.536903 0.361027 2803.977030 13.392486 -5912.438218 0.00000739 up 1.080e-07
2800/2 -5.529378 0.357598 2777.349655 13.409223 -4593.363278 0.00000921 up 1.310e-08
2800/3 -5.532775 0.359035 2788.508020 13.412661 -6151.451232 0.00000784 up 9.830e-09
2800/4 -5.539356 0.363021 2819.463085 13.407159 -7772.316847 0.00000644 up 8.820e-08
3200/1 -5.363016 0.397847 3089.950290 13.948301 15079.167055 0.00002532 up 2.410e-06
3200/2 -5.266962 0.385170 2991.491845 13.980869 52361.432000 0.00004928 up 2.880e-05
3200/3 -5.179152 0.396229 3077.385180 14.324446 58243.842100 0.00005325 up 8.490e-05
3200/4 -5.270751 0.392075 3045.121770 13.982926 50375.057500 0.00004344 up 3.200e-05
3600/1 -5.058245 0.457096 3550.116405 15.463269 31357.588000 0.00002178 up 1.570e-04
3600/2 -5.049914 0.458515 3561.140960 15.538890 30791.844650 0.00002196 up 1.960e-04
3600/3 -5.037902 0.456465 3545.218785 15.733597 21464.032550 0.00002071 up 2.070e-04
3600/4 -5.042927 0.461770 3586.415395 15.736869 22743.217210 0.00002016 up 1.850e-04
500/1 -5.966416 0.063762 495.220378 11.778437 -527.623453 0.00000039 up 3.990e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.85 K
Uncertainty = 115.41 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 65
Total wall time = 18:55:28
Total seconds = 68128
Total GPU hours = 18.92
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3117.8483164738673
STD_LMP = 115.40889973833612
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.49655141
PBE_energy_eV_per_atom = -5.56228593
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.18704674
PBE_energy_eV_per_atom = -5.28235747
DH_LMP_raw_PBE = 0.30950466 eV/atom
DH_LMP_PBE = 0.20908232 eV/atom
DH_PBE = 0.17950611 eV/atom
Cp_solid_PBE = 2.21112125e-04 eV/atom/K
Cp_liquid_PBE = 4.06527507e-04 eV/atom/K
Cp_avg_PBE = 3.13819816e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.27992845 eV/atom
MT_PBE = 2676.80609864 K
Al1 Co1 1.0 2.8194032099999999 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 2.8194032099999999 -0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8194032099999999 Co Al 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Co -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al
No output files have been received yet.