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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
8.6612517699999998 1.0000000000000000E-008 6.1244299100000008
-4.3306253699999999 7.5008650100000001 6.1244299100000008
-4.3306263999999999 -7.5008650200000000 6.1244309200000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.608 10.608 10.608 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
7.6971170298905475E-002 -3.8485582053022709E-002 -3.8485581899098127E-002
-1.6204268127314089E-009 6.6658984837847338E-002 -6.6658972224468871E-002
5.4426831543188198E-002 5.4426831543188212E-002 5.4426831543188212E-002
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps
['Y', 'O']
elements: ['Y', 'O']
counts: [32, 48]
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 = 11450.458820
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22164.038000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6011.683070
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11450.462230
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2678.478986
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 = 21126.885100
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -13336.057790
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 2287.139663
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 30649.177200
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -1596.149424
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 25107.740700
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 4577.720980
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 = 6632.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.5588991802852
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 23583.181047
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 8276.901790
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -5707.759048
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = -1926.560610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 = 9719.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.1265614961940
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 6338.486880
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 6409.086500
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = -2034.526990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 = 14250.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14249.771414164217
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 16144.238110
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -727.895720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14407.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14376.491697906613
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== 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
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 5889.349321
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -11435.421545
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 1200.548070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 2090.921880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -3255.570130
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -3972.885910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -4124.495397
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 5822.899322
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -15909.902451
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -5034.431869
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = 7075.011780
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = -4325.180571
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.27 K
Uncertainty = 106.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.0787950535487 106.60962180287522
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.0787950535487 106.60962180287522
possibilities:
current fit
0 2997.0787950535487 106.60962180287522
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 -8.978655 0.127537 992.872254 15.753066 1212.722392 0.00000025 up 2.420e-08 Ia-3 (206)
1500/1 -8.904315 0.190943 1486.488225 15.956094 4672.750789 -0.00000095 down 8.700e-09 P1 (1)
2000/1 -8.827521 0.256981 2000.598310 16.204533 8876.744680 -0.00000423 down 2.760e-08 P1 (1)
2800/1 -8.512837 0.352507 2744.263950 17.590139 1728.542540 0.00000526 up 5.030e-07 P1 (1)
2800/2 -8.519196 0.355051 2764.071645 17.601000 -68.239175 -0.00000145 down 5.640e-07 P1 (1)
2800/3 -8.507451 0.360489 2806.407920 17.415929 10684.839169 0.00000842 up 2.740e-06 P1 (1)
2800/4 -8.541417 0.366197 2850.842160 17.558070 -1615.602985 -0.00000423 down 1.340e-07 P1 (1)
3200/1 -8.337487 0.403507 3141.300725 18.124855 9751.836609 0.00001711 up 3.180e-05 P1 (1)
3200/2 -8.318825 0.413186 3216.649160 18.745365 4920.450447 0.00000730 up 3.820e-05 P1 (1)
3200/3 -8.321577 0.400217 3115.682815 18.589574 5602.780969 0.00000720 up 2.930e-05 P1 (1)
3200/4 -8.312145 0.405313 3155.356465 18.364797 3692.522330 0.00001551 up 5.030e-05 P1 (1)
3600/1 -8.251444 0.459401 3576.432490 19.043108 7491.372906 0.00000589 up 7.230e-05 P1 (1)
500/1 -9.049913 0.064805 504.508229 15.533988 -612.904856 -0.00000016 down 6.500e-09 Ia-3 (206)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.45 K
Uncertainty = 106.76 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 46
Total wall time = 10:21:23
Total seconds = 37283
Total GPU hours = 10.36
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.4497708941853
STD_LMP = 106.76354131595892
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.51279078
PBE_energy_eV_per_atom = -8.55951056
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.31515656
PBE_energy_eV_per_atom = -8.36574373
DH_LMP_raw_PBE = 0.19763422 eV/atom
DH_LMP_PBE = 0.11417438 eV/atom
DH_PBE = 0.11030700 eV/atom
Cp_solid_PBE = 2.26714031e-04 eV/atom/K
Cp_liquid_PBE = 1.90585156e-04 eV/atom/K
Cp_avg_PBE = 2.08649594e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.19376684 eV/atom
MT_PBE = 2895.91835809 K
Y16 O24 1.0 8.6612517699999998 0.0000000100000000 -3.0622154600000000 -4.3306253699999999 7.5008650100000001 -3.0622154600000000 -0.0000000000000000 -0.0000000000000000 9.1866453700000008 Y O 16 24 direct 0.2500000000000000 0.7174564400000000 0.4674564400000000 Y 0.0325435600000000 0.7500000000000000 0.7825435600000000 Y 0.7825435600000000 0.0325435600000000 0.7500000000000000 Y 0.4674564400000000 0.2500000000000000 0.7174564400000000 Y 0.7174564400000000 0.4674564400000000 0.2500000000000000 Y 0.7500000000000000 0.7825435600000000 0.0325435600000000 Y 0.7500000000000000 0.2825435600000000 0.5325435600000000 Y 0.9674564400000000 0.2500000000000000 0.2174564400000000 Y 0.2174564400000000 0.9674564400000000 0.2500000000000000 Y 0.5325435600000000 0.7500000000000000 0.2825435600000000 Y 0.2825435600000000 0.5325435600000000 0.7500000000000000 Y 0.2500000000000000 0.2174564400000000 0.9674564400000000 Y -0.0000000000000000 0.5000000000000000 -0.0000000000000000 Y 0.5000000000000000 -0.0000000000000000 -0.0000000000000000 Y -0.0000000000000000 -0.0000000000000000 0.5000000000000000 Y 0.5000000000000000 0.5000000000000000 0.5000000000000000 Y 0.0316618200000000 0.4891502000000000 0.7609320900000001 O 0.2282201100000000 0.2707297300000000 0.7390679100000001 O 0.2717798900000000 0.0108498000000000 0.0425106200000000 O 0.2292702700000000 0.4574893800000000 0.4683381800000000 O 0.4574893800000000 0.4683381800000000 0.2292702700000000 O 0.7609320900000001 0.0316618200000000 0.4891502000000000 O 0.2707297300000000 0.7390679100000001 0.2282201100000000 O 0.0425106200000000 0.2717798900000000 0.0108498000000000 O 0.4891502000000000 0.7609320900000001 0.0316618200000000 O 0.7390679100000001 0.2282201100000000 0.2707297300000000 O 0.0108498000000000 0.0425106200000000 0.2717798900000000 O 0.4683381800000000 0.2292702700000000 0.4574893800000000 O 0.9683381800000000 0.5108498000000000 0.2390679100000000 O 0.7717798900000000 0.7292692700000000 0.2609320900000000 O 0.7282201100000000 0.9891502000000000 0.9574893800000001 O 0.7707307300000000 0.5425106200000001 0.5316618200000001 O 0.5316618200000001 0.7707307300000000 0.5425106200000001 O 0.9891502000000000 0.9574893800000001 0.7282201100000000 O 0.2609320900000000 0.7717798900000000 0.7292692700000000 O 0.5108498000000000 0.2390679100000000 0.9683381800000000 O 0.9574893800000001 0.7282201100000000 0.9891502000000000 O 0.7292692700000000 0.2609320900000000 0.7717798900000000 O 0.2390679100000000 0.9683381800000000 0.5108498000000000 O 0.5425106200000001 0.5316618200000001 0.7707307300000000 O
No output files have been received yet.