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:
5.5212605899999998 7.8082423799999994 6.3754030400000001
2.7606318100000000 -7.8082423799999994 7.9692537700000008
10.122313269999999 -2.6027474599999998 -4.7815522500000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.493 11.493 11.493 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.8418975048365854E-002 1.3721062436105307E-002 7.4093737836781637E-002
6.2094450912311215E-002 -6.0153992870364978E-002 -1.7464053299685187E-002
4.7531160317187765E-002 6.1790508412344090E-002 -4.2778044285468983E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [66, 66]
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 = -12790.693290
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23480.220700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5092.362930
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -12790.697520
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -3939.580140
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 19476.709000
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -55304.854700
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -19183.597600
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 19476.584000
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = -1165.152070
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 33101.111300
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -41783.277600
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -9378.495560
New scale = 1.0012500000000002
==============================
Iteration 4
Current scale = 1.0012500000000002
Pressure = 33063.896400
Step reduced to 0.0025
New scale = 1.0037500000000001
==============================
Iteration 5
Current scale = 1.0037500000000001
Pressure = 11347.367704
New scale = 1.00625
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 26704.997800
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -42048.534200
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -10001.494390
New scale = 1.0062500000000003
==============================
Iteration 4
Current scale = 1.0062500000000003
Pressure = 28147.645300
Step reduced to 0.0025
New scale = 1.0087500000000003
==============================
Iteration 5
Current scale = 1.0087500000000003
Pressure = 7763.283670
New scale = 1.0112500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 6614.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6637.0373093401140
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 57393.012500
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -16392.297757
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 17870.262040
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 16087.618530
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = 3362.336200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 9733.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9770.4552768323811
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 72530.721200
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 23699.695500
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = 1331.979007
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 12776.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12731.711311425925
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 74981.673900
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 32464.642200
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = 3875.524540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 17749.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17785.300242976366
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: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = -41753.581510
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -33479.544810
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -7581.806467
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 21699.980700
Step reduced to 0.0025
New scale = 1.0487500000000005
==============================
Iteration 5
Current scale = 1.0487500000000005
Pressure = 2482.152918
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 17748.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17717.883482384597
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -16687.829569
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 15069.659400
Step reduced to 0.0025
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = 2435.365960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = -5125.288930
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = 16234.454610
Step reduced to 0.0025
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = 9536.358190
New scale = 1.0387500000000003
==============================
Iteration 4
Current scale = 1.0387500000000003
Pressure = 4424.165490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = 21572.645000
New scale = 1.0487500000000003
==============================
Iteration 2
Current scale = 1.0487500000000003
Pressure = -35703.793800
Step reduced to 0.005
New scale = 1.0437500000000004
==============================
Iteration 3
Current scale = 1.0437500000000004
Pressure = -5163.882200
New scale = 1.0387500000000005
==============================
Iteration 4
Current scale = 1.0387500000000005
Pressure = 9134.731080
Step reduced to 0.0025
New scale = 1.0412500000000005
==============================
Iteration 5
Current scale = 1.0412500000000005
Pressure = 2823.212714
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 5253.235540
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -34781.478340
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -10039.421300
New scale = 1.0487500000000007
==============================
Iteration 4
Current scale = 1.0487500000000007
Pressure = 22828.241500
Step reduced to 0.0025
New scale = 1.0512500000000007
==============================
Iteration 5
Current scale = 1.0512500000000007
Pressure = -12184.847756
Step reduced to 0.00125
New scale = 1.0500000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 11966.272910
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -27475.892240
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = -3572.165920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -9812.568180
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = 14532.382000
Step reduced to 0.0025
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = 14120.938200
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = -8600.021330
Step reduced to 0.00125
New scale = 1.0537500000000009
==============================
Iteration 5
Current scale = 1.0537500000000009
Pressure = -6334.401270
New scale = 1.0525000000000009
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 3798.42 K
Uncertainty = 105.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.2768112701269 105.54293891780380
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 3798.2768112701269 105.54293891780380
possibilities:
current fit
0 3798.2768112701269 105.54293891780380
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 -9.994061 0.127972 993.795904 11.726325 920.309309 -0.00000091 down 1.340e-08
1500/1 -9.927560 0.192558 1495.360020 11.896704 -7170.584270 0.00000096 up 1.600e-08
2000/1 -9.864174 0.259157 2012.550450 12.030472 -3209.328182 -0.00000002 down 7.120e-09
2800/1 -9.695207 0.360946 2803.018225 12.368898 4220.316120 -0.00000106 down 6.680e-08
3600/1 -9.532237 0.469098 3642.898970 12.835210 -9685.129691 -0.00002824 down 3.830e-08
3600/2 -9.468850 0.463461 3599.121195 12.980799 -15224.138905 -0.00001541 down 1.900e-07
3600/3 -9.520817 0.466395 3621.905960 12.768686 -536.994718 -0.00001539 down 9.210e-08
3600/4 -9.514884 0.467893 3633.544785 12.837703 -5487.926994 -0.00002144 down 1.630e-07
4000/1 -8.843325 0.511288 3970.536310 14.167683 23858.953650 0.00005539 up 1.000e-04
4000/2 -8.807218 0.503092 3906.887275 14.482171 7625.351362 0.00002552 up 1.120e-04
4000/3 -8.810269 0.512265 3978.119995 14.541444 9323.740340 0.00001464 up 9.260e-05
4000/4 -8.800127 0.507355 3939.993265 14.634179 1822.516002 0.00001657 up 8.260e-05
4400/1 -8.712815 0.555674 4315.227220 14.964918 4880.870415 0.00001759 up 1.350e-04
500/1 -10.056454 0.064571 501.439977 11.589034 -182.720854 -0.00000030 down 8.880e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 3798.03 K
Uncertainty = 105.65 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 75
Total wall time = 19:18:27
Total seconds = 69507
Total GPU hours = 19.31
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3798.032881031734
STD_LMP = 105.64570090801583
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.51872377
PBE_energy_eV_per_atom = -9.70053071
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.79939375
PBE_energy_eV_per_atom = -9.00836539
DH_LMP_raw_PBE = 0.71933002 eV/atom
DH_LMP_PBE = 0.62177955 eV/atom
DH_PBE = 0.59461484 eV/atom
Cp_solid_PBE = 1.72846581e-04 eV/atom/K
Cp_liquid_PBE = 3.14905777e-04 eV/atom/K
Cp_avg_PBE = 2.43876179e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.69216531 eV/atom
MT_PBE = 3632.10196974 K
Nb1 C1 1.0 2.7606307999999999 -0.0000000000000000 1.5938507600000000 0.9202099300000000 2.6027474599999998 1.5938507600000000 -0.0000000000000000 -0.0000000000000000 3.1877015100000001 Nb C 1 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Nb 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.