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:
-4.5731648399999996 6.4674312799999996 -7.9209526800000001
-9.1463256400000006 -6.4674312399999998 0.0000000000000000
-4.5731648399999996 6.4674312799999996 7.9209526800000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.202 11.202 11.202 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-3.6444501978209649E-002 -7.2889004407225802E-002 -3.6444501978209649E-002
5.1540290187967991E-002 -5.1540312953697147E-002 5.1540290187967991E-002
-6.3123720112919543E-002 0.0000000000000000 6.3123720112919543E-002
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
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/projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', 'O']
counts: [32, 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 = -2682.081259
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 = 21573.714200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -23093.811400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3570.649659
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 = 34852.018700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -7203.378002
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 14192.526116
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 3698.050136
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 38759.015000
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 5654.561223
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -28524.746690
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -12272.344073
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = 5893.816937
Step reduced to 0.0025
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 6620.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.9675172356956
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 37656.782048
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 14348.769410
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -13638.974650
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -3902.554520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 9738.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9732.4412681098402
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 26096.026200
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 9443.843292
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -7937.831060
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -3089.029490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 12775.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12772.533530335930
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: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 24779.068700
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -1624.086330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 17717.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17751.347571822236
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: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -20156.835387
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -1435.820990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
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 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17702.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17692.589707994503
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -801.753350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 531.962600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -5565.797923
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 6133.777960
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 469.876435
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -6905.275740
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = 711.293200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 5500.317940
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -4387.149310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = -1304.480340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.76 K
Uncertainty = 105.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.9059097281365 105.36489130727591
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
current fit
1 3797.9059097281365 105.36489130727591
possibilities:
current fit
0 3797.9059097281365 105.36489130727591
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 -9.529489 0.129342 1005.868764 15.245151 -426.021366 -0.00000007 down 1.820e-08
1500/1 -9.453392 0.192215 1494.825175 15.536329 1525.435588 -0.00000045 down 7.100e-09
2000/1 -9.370357 0.255513 1987.081530 15.788511 8356.005631 -0.00000220 down 1.490e-07
2800/1 -9.162714 0.358464 2787.715500 16.816258 -760.577796 -0.00000284 down 1.580e-07
3600/1 -8.867773 0.462112 3593.770115 18.201306 2317.153270 0.00000538 up 1.170e-06
3600/2 -8.870042 0.457921 3561.178370 18.122627 2636.642105 0.00000876 up 8.710e-07
3600/3 -8.842157 0.455605 3543.167170 18.259281 4565.725655 0.00001098 up 4.700e-07
3600/4 -8.853936 0.459762 3575.493930 18.161204 539.181105 0.00000967 up 9.880e-08
4000/1 -8.725213 0.508332 3953.213315 18.928942 14964.932445 0.00000951 up 1.280e-05
4000/2 -8.700882 0.505609 3932.042580 18.761492 34376.515910 0.00002482 up 3.990e-05
4000/3 -8.687104 0.511791 3980.115635 19.095603 24949.539740 0.00002030 up 4.490e-05
4000/4 -8.669983 0.507569 3947.280000 19.242158 24697.378679 0.00001942 up 6.810e-05
4400/1 -8.583739 0.563179 4379.756995 20.068923 17763.665628 0.00000824 up 8.010e-05
500/1 -9.597733 0.064055 498.146653 14.973246 1130.212193 -0.00000010 down 1.090e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.05 K
Uncertainty = 105.65 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 49
Total wall time = 25:36:59
Total seconds = 92219
Total GPU hours = 25.62
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.0523347412122
STD_LMP = 105.64961394305061
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.85138229
PBE_energy_eV_per_atom = -8.88263907
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.67993828
PBE_energy_eV_per_atom = -8.70999410
DH_LMP_raw_PBE = 0.17144401 eV/atom
DH_LMP_PBE = 0.07233942 eV/atom
DH_PBE = 0.07354039 eV/atom
Cp_solid_PBE = 2.41730610e-04 eV/atom/K
Cp_liquid_PBE = 2.53792318e-04 eV/atom/K
Cp_avg_PBE = 2.47761464e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.17264498 eV/atom
MT_PBE = 3860.09039525 K
Th1 O2 1.0 3.4298726199999998 -0.0000000100000000 1.9802381700000000 1.1432902000000000 3.2337156299999998 1.9802381700000000 0.0000000000000000 -0.0000000000000000 3.9604763400000000 Th O 1 2 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Th 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.