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:
0.0000000000000000 0.0000000000000000 -15.098084320000000
-7.6915508099999963 7.9932970800000005 0.0000000000000000
7.6915538400000028 7.9932970800000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
15.098 11.093 11.093 87.796 90.000 90.000
In UNIT-cell, number of atoms: 6 6 total: 12
Inverse Matrix is:
0.0000000000000000 -6.5006383480593427E-002 6.5006383480593427E-002
0.0000000000000000 6.2552422796310111E-002 6.2552398154495814E-002
-6.6233568365711704E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 90 90 total: 180
POSCAR_STRCT atoms = 180
Accepted radius = 11 with 180 atoms
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/projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps
['Si', 'C']
elements: ['Si', 'C']
counts: [90, 90]
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 = 8512.638200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -45691.973900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -19259.505100
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8512.637720
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -5654.854090
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 21909.286200
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -33031.391700
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -7718.288800
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 21909.291200
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = 6665.687030
New scale = 1.0062500000000003
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 16899.919510
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -40036.532100
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = -12615.580690
New scale = 1.0062500000000005
==============================
Iteration 4
Current scale = 1.0062500000000005
Pressure = 16900.210050
Step reduced to 0.0025
New scale = 1.0087500000000005
==============================
Iteration 5
Current scale = 1.0087500000000005
Pressure = 935.587156
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0087500000000005
==============================
Iteration 1
Current scale = 1.0087500000000005
Pressure = 19830.441860
New scale = 1.0187500000000005
==============================
Iteration 2
Current scale = 1.0187500000000005
Pressure = -32418.902400
Step reduced to 0.005
New scale = 1.0137500000000006
==============================
Iteration 3
Current scale = 1.0137500000000006
Pressure = -4939.850280
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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 = 6624.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.7200428092874
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: 1.0137500000000006
==============================
Iteration 1
Current scale = 1.0137500000000006
Pressure = 101459.121100
New scale = 1.0237500000000006
==============================
Iteration 2
Current scale = 1.0237500000000006
Pressure = 52896.424200
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = 52654.730490
New scale = 1.0437500000000006
==============================
Iteration 4
Current scale = 1.0437500000000006
Pressure = 8190.633640
New scale = 1.0537500000000006
==============================
Iteration 5
Current scale = 1.0537500000000006
Pressure = -4125.472057
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10801.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10806.879593038209
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0137500000000006
==============================
Iteration 1
Current scale = 1.0137500000000006
Pressure = 38676.800600
New scale = 1.0237500000000006
==============================
Iteration 2
Current scale = 1.0237500000000006
Pressure = -20512.304430
Step reduced to 0.005
New scale = 1.0187500000000007
==============================
Iteration 3
Current scale = 1.0187500000000007
Pressure = -3618.956650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10453.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10425.632428663444
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0187500000000007
==============================
Iteration 1
Current scale = 1.0187500000000007
Pressure = -1137.507410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0187500000000007
==============================
Iteration 1
Current scale = 1.0187500000000007
Pressure = 11295.861460
New scale = 1.0287500000000007
==============================
Iteration 2
Current scale = 1.0287500000000007
Pressure = -37676.695000
Step reduced to 0.005
New scale = 1.0237500000000008
==============================
Iteration 3
Current scale = 1.0237500000000008
Pressure = -29404.026840
New scale = 1.018750000000001
==============================
Iteration 4
Current scale = 1.018750000000001
Pressure = 6513.320970
Step reduced to 0.0025
New scale = 1.0212500000000009
==============================
Iteration 5
Current scale = 1.0212500000000009
Pressure = -7474.651640
Step reduced to 0.00125
New scale = 1.020000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.020000000000001
==============================
Iteration 1
Current scale = 1.020000000000001
Pressure = -10267.799870
Step reduced to 0.005
New scale = 1.015000000000001
==============================
Iteration 2
Current scale = 1.015000000000001
Pressure = 20333.655770
Step reduced to 0.0025
New scale = 1.017500000000001
==============================
Iteration 3
Current scale = 1.017500000000001
Pressure = 5622.472047
New scale = 1.020000000000001
==============================
Iteration 4
Current scale = 1.020000000000001
Pressure = 2725.394382
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 18773.852570
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = 5005.278030
New scale = 1.0737500000000006
==============================
Iteration 3
Current scale = 1.0737500000000006
Pressure = 4250.001540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = 8137.387250
New scale = 1.0837500000000007
==============================
Iteration 2
Current scale = 1.0837500000000007
Pressure = 2339.848900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0837500000000007
==============================
Iteration 1
Current scale = 1.0837500000000007
Pressure = 3731.431180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.04 K
Uncertainty = 108.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.2636657765825 109.14184014079800
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
current fit
1 2598.2636657765825 109.14184014079800
possibilities:
current fit
0 2598.2636657765825 109.14184014079800
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 -7.397716 0.129593 1005.364349 10.717221 -6637.027980 0.00000020 up 2.140e-09
1500/1 -7.324853 0.189980 1473.840205 10.778057 2294.162019 0.00000043 up 2.930e-09
2000/1 -7.253404 0.255358 1981.040130 10.848614 6391.787805 0.00000001 up 1.890e-08
2400/1 -7.133934 0.306184 2375.338280 10.980277 11416.960040 -0.00000033 down 7.520e-08
2400/2 -7.157661 0.312632 2425.364985 10.936372 15828.884750 -0.00000299 down 2.830e-08
2400/3 -7.099510 0.308328 2391.973780 11.030227 10357.172481 -0.00000013 down 2.460e-08
2400/4 -7.184316 0.311987 2420.356370 10.889542 17440.285400 -0.00000220 down 3.500e-08
2800/1 -6.684727 0.363648 2821.139850 11.981248 2737.315654 -0.00000897 down 2.300e-05
2800/2 -6.221401 0.358995 2785.042495 13.956412 17181.167822 0.00000952 up 8.560e-05
2800/3 -6.249942 0.360148 2793.987905 14.202781 11873.581663 -0.00000177 down 3.800e-05
2800/4 -6.226076 0.360679 2798.110055 14.232618 10259.428921 0.00000264 up 1.100e-04
500/1 -7.464801 0.064106 497.328728 10.591063 69.401867 0.00000005 up 1.800e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.34 K
Uncertainty = 108.74 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 54
Total wall time = 23:28:29
Total seconds = 84509
Total GPU hours = 23.47
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.3439923415517
STD_LMP = 108.74129877021302
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.13810472
PBE_energy_eV_per_atom = -7.12581157
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.34036875
PBE_energy_eV_per_atom = -6.33869725
DH_LMP_raw_PBE = 0.79773597 eV/atom
DH_LMP_PBE = 0.73200215 eV/atom
DH_PBE = 0.72138051 eV/atom
Cp_solid_PBE = 1.64334544e-04 eV/atom/K
Cp_liquid_PBE = 1.64334544e-04 eV/atom/K
Cp_avg_PBE = 1.64334544e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.78711433 eV/atom
MT_PBE = 2560.64097125 K
Si6 C6 1.0 3.0766209299999998 -0.0000000000000000 0.0000000000000000 -1.5383099599999990 2.6644323600000002 -0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0980843199999999 Si C 6 6 direct 0.3333330000000000 0.6666670000000000 0.8329861500000000 Si 0.6666670000000000 0.3333330000000000 0.3329861500000000 Si 0.6666670000000000 0.3333330000000000 0.6665006000000000 Si 0.3333330000000000 0.6666670000000000 0.1665006000000000 Si 0.0000000000000000 -0.0000000000000000 0.4997294200000000 Si -0.0000000000000000 0.0000000000000000 0.9997294200000000 Si 0.0000000000000000 -0.0000000000000000 0.8743664100000000 C -0.0000000000000000 0.0000000000000000 0.3743664100000000 C 0.3333330000000000 0.6666670000000000 0.7079967800000000 C 0.6666670000000000 0.3333330000000000 0.2079967800000000 C 0.6666670000000000 0.3333330000000000 0.5415216400000000 C 0.3333330000000000 0.6666670000000000 0.0415216400000000 C
No output files have been received yet.