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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.867852839999999
9.9852944200000007 9.9852944200000007 0.0000000000000000
9.9852944200000007 -9.9852944200000007 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.868 14.121 14.121 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
0.0000000000000000 5.0073636186282827E-002 5.0073636186282827E-002
0.0000000000000000 5.0073636186282827E-002 -5.0073636186282827E-002
-7.2109216295952572E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 64 128 total: 192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
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/projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [64, 128]
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 = 16953.317470
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8441.208530
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 685.690080
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 7268.740290
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -3379.535950
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2546.534923
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -373.082075
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 6631.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.9368703371847
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -9056.709250
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 2547.315840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 9715.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9722.1024391996980
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 9927.543560
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 342.259660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 14312.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14301.545916778579
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -771.703970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 13798.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13783.051338965921
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1982.574154
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2658.346874
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5065.344600
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 1383.421680
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -739.309800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 2642.507300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2163.704180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3595.09 K
Uncertainty = 11532.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3595.0855444000008 11528.046840591112
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
=== 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
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 4213.239040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 3
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 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.50 K
Uncertainty = 11948.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.5026283531797 11945.857738140521
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 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
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 5674.272508
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -5217.661141
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 5680.662420
Step reduced to 0.0025
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = 5920.324127
New scale = 1.0450000000000002
==============================
Iteration 5
Current scale = 1.0450000000000002
Pressure = 435.231060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -3620.454449
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -6123.597600
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 3498.758110
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3607.85 K
Uncertainty = 136.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3608.1287212657444 135.73553920475800
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 4 4
current fit
1 3608.1287212657444 135.73553920475800
possibilities:
current fit
0 3608.1287212657444 135.73553920475800
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 -7.782852 0.128556 997.152047 16.294738 -2121.169444 0.00000014 up 6.250e-08
1500/1 -7.716706 0.191253 1483.463935 16.126884 -816.187150 0.00000044 up 3.110e-08
2000/1 -7.634308 0.257915 2000.526685 16.067178 -2516.910508 -0.00000051 down 2.180e-07
2800/1 -7.474811 0.362296 2810.159015 15.760876 -2060.945594 -0.00000651 down 5.080e-07
3200/1 -7.357646 0.413606 3208.148375 15.779008 3671.155021 -0.00000808 down 2.660e-06
3200/2 -7.369941 0.411558 3192.261870 16.249286 -5111.787294 -0.00000477 down 4.550e-07
3200/3 -7.342678 0.417252 3236.432880 15.896213 685.586072 -0.00000921 down 1.410e-06
3200/4 -7.393529 0.417306 3236.847030 16.224240 120.038487 -0.00000436 down 3.410e-08
3600/1 -7.227464 0.464557 3603.354205 16.350532 4323.937730 -0.00000411 down 4.120e-06
3600/2 -7.270120 0.462046 3583.878145 16.365335 792.051520 -0.00000663 down 2.870e-06
3600/3 -7.273724 0.458643 3557.481045 16.260487 5006.838797 -0.00000917 down 1.530e-06
3600/4 -7.224844 0.463415 3594.494905 16.242403 5384.427663 -0.00000676 down 8.340e-06
4000/1 -7.065621 0.515979 4002.211130 16.435234 5023.770755 0.00000360 up 2.440e-05
4000/2 -7.049499 0.515674 3999.842685 16.854256 -2883.292985 -0.00000247 down 2.500e-05
4000/3 -7.053483 0.517241 4011.997405 16.826608 4697.263584 -0.00000585 down 2.490e-05
4000/4 -7.116791 0.513158 3980.326660 16.595906 6800.498770 -0.00000449 down 1.870e-05
500/1 -7.847256 0.064738 502.141025 16.450454 -4737.445994 -0.00000011 down 1.100e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.66 K
Uncertainty = 135.27 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/cost_table.out
Collected 45 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 45
Total wall time = 19:40:35
Total seconds = 70835
Total GPU hours = 19.68
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3608.6629485974427
STD_LMP = 135.26993382298258
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.33271780
PBE_energy_eV_per_atom = -7.34418271
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.13142947
PBE_energy_eV_per_atom = -7.14986772
DH_LMP_raw_PBE = 0.20128832 eV/atom
DH_LMP_PBE = 0.05293407 eV/atom
DH_PBE = 0.04596074 eV/atom
Cp_solid_PBE = 1.85442819e-04 eV/atom/K
Cp_liquid_PBE = 4.08519368e-04 eV/atom/K
Cp_avg_PBE = 2.78164228e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.19431499 eV/atom
MT_PBE = 3133.27155124 K
Si4 O8 1.0 4.9926472100000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.9926472100000003 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.9339264199999997 Si O 4 8 direct 0.6986584000000000 0.6986584000000000 0.5000000000000000 Si 0.8013416000000000 0.1986583999999990 0.7500000000000000 Si 0.1986583999999990 0.8013416000000000 0.2500000000000000 Si 0.3013416000000000 0.3013416000000000 -0.0000000000000000 Si 0.8935685900000000 0.7613864500000000 0.3201084900000000 O 0.1064314100000000 0.2386135500000000 0.8201084900000000 O 0.7613864500000000 0.8935685900000000 0.6798915100000000 O 0.2613854500000000 0.6064314100000000 0.0701084900000000 O 0.2386135500000000 0.1064314100000000 0.1798915100000000 O 0.3935685900000000 0.7386135500000001 0.4298915100000000 O 0.6064314100000000 0.2613854500000000 0.9298915100000000 O 0.7386135500000001 0.3935685900000000 0.5701084900000000 O
No output files have been received yet.