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:
-7.7992080000000001 0.0000000000000000 7.7798439999999998
1.9498020000000000 13.751889000000000 0.0000000000000000
-7.7992080000000001 0.0000000000000000 -7.7798439999999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.016 13.889 11.016 95.704 89.858 95.704
In UNIT-cell, number of atoms: 2 1 4 8 total: 15
Inverse Matrix is:
-6.4109073639272096E-002 0.0000000000000000 -6.4109073639272096E-002
9.0896603368453600E-003 7.2717282694762880E-002 9.0896603368453600E-003
6.4268640862207516E-002 0.0000000000000000 -6.4268640862207516E-002
In SUPER-cell, number of atoms: 16 8 32 64 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
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/projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps
['Ba', 'Y', 'Cu', 'O']
elements: ['Ba', 'Y', 'Cu', 'O']
counts: [16, 8, 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 = 10890.869450
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14641.693020
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2296.511059
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 18174.460800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -6807.501130
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 4379.978990
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 38825.291700
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 18409.001400
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -769.886706
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 30214.954430
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 20179.362200
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 19230.431600
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 8560.690850
New scale = 1.0700000000000003
==============================
Iteration 5
Current scale = 1.0700000000000003
Pressure = -1438.485920
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7273.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7260.6957543815270
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -10370.343970
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -16026.440872
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -9866.481970
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -12192.432075
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = -322.326951
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7278.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7275.6294698652200
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -11071.131126
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -9051.939629
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -4249.211717
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7010.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7019.3835965288736
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 204.231826
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -2563.225361
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -1429.673715
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -4582.437883
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -6016.560630
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = 5899.017360
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -1258.498116
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -987.121650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1641.13 K
Uncertainty = 114.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1640.9805137070607 115.65839450362071
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -315.872018
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 6501.708821
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -6529.008480
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 226.199570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1095.722210
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1650.87 K
Uncertainty = 38.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1651.0202462763345 38.174419927431678
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
current fit
1 1651.0202462763345 38.174419927431678
possibilities:
current fit
0 1651.0202462763345 38.174419927431678
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 -5.942757 0.127905 993.654909 14.701343 -933.648975 -0.00000004 down 2.580e-08
1500/1 -5.807239 0.192985 1499.244435 15.620538 -3229.272144 -0.00000358 down 2.760e-07
1500/2 -5.825660 0.194883 1513.986020 15.444249 -1856.203425 -0.00000295 down 6.740e-09
1500/3 -5.819809 0.192577 1496.076955 15.419327 -2460.522426 -0.00000459 down 2.450e-07
1500/4 -5.751398 0.190761 1481.965705 16.151877 -939.728231 -0.00000075 down 3.960e-07
1625/1 -5.725473 0.206611 1605.099890 16.166561 -818.840131 0.00000234 up 6.520e-07
1625/2 -5.780624 0.209552 1627.950900 15.837488 -3274.974328 -0.00000531 down 5.370e-08
1625/3 -5.686963 0.204963 1592.300850 16.567288 7500.895176 0.00000540 up 5.170e-06
1625/4 -5.769256 0.210436 1634.819255 15.856926 -3253.644329 -0.00000201 down 1.250e-07
1750/1 -5.643584 0.224544 1744.419680 17.033927 16370.682435 0.00000664 up 1.950e-05
1750/2 -5.660620 0.217602 1690.484975 16.597518 18573.022600 0.00001007 up 1.470e-05
1750/3 -5.643747 0.223846 1738.994025 17.275884 12901.870610 0.00000680 up 4.020e-06
1750/4 -5.629373 0.221865 1723.603505 17.315694 14293.120045 0.00001134 up 2.030e-05
2000/1 -5.553732 0.258094 2005.053840 18.949663 8632.619990 0.00000465 up 3.120e-05
500/1 -6.017120 0.063303 491.778572 14.327320 -1230.044281 0.00000040 up 4.150e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1651.23 K
Uncertainty = 38.73 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 50
Total wall time = 12:15:03
Total seconds = 44103
Total GPU hours = 12.25
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1651.2307573053056
STD_LMP = 38.7268681313137
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.78313750
PBE_energy_eV_per_atom = -5.71060957
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.64896192
PBE_energy_eV_per_atom = -5.58147915
DH_LMP_raw_PBE = 0.13417558 eV/atom
DH_LMP_PBE = 0.08083135 eV/atom
DH_PBE = 0.07578619 eV/atom
Cp_solid_PBE = 2.34443300e-04 eV/atom/K
Cp_liquid_PBE = 3.87906131e-04 eV/atom/K
Cp_avg_PBE = 3.11174716e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.12913043 eV/atom
MT_PBE = 1548.16776576 K
Ba2 Y1 Cu4 O8 1.0 1.9498020000000000 -13.7518890000000003 0.0000000000000000 1.9498020000000000 13.7518890000000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8899219999999999 Ba Y Cu O 2 1 4 8 direct 0.3642700000000000 0.6357300000000000 0.5000000000000000 Ba 0.6357300000000000 0.3642700000000000 0.5000000000000000 Ba 0.5000000000000000 0.5000000000000000 0.5000000000000000 Y 0.0615500000000000 0.9384500000000000 0.0000000000000000 Cu 0.9384500000000000 0.0615500000000000 0.0000000000000000 Cu 0.2126520000000000 0.7873480000000000 0.0000000000000000 Cu 0.7873480000000000 0.2126520000000000 0.0000000000000000 Cu 0.1454090000000000 0.8545910000000000 0.0000000000000000 O 0.8545910000000000 0.1454090000000000 0.0000000000000000 O 0.5520940000000000 0.4479060000000000 0.0000000000000000 O 0.4479060000000000 0.5520940000000000 0.0000000000000000 O 0.0522780000000000 0.9477220000000000 0.5000000000000000 O 0.9477220000000000 0.0522780000000000 0.5000000000000000 O 0.7184810000000000 0.2815190000000000 0.0000000000000000 O 0.2815190000000000 0.7184810000000000 0.0000000000000000 O
No output files have been received yet.