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:
-3.8687179999999999 5.9147399600000004 7.9043203200000001
8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005
4.7178572200000000 8.9033751599999995 -5.6521472999999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.603 10.603 11.553 85.192 94.808 85.022
In UNIT-cell, number of atoms: 2 1 total: 3
Inverse Matrix is:
-3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002
6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002
6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002
In SUPER-cell, number of atoms: 64 32 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
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/projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps
['Si', 'Mo']
elements: ['Si', 'Mo']
counts: [64, 32]
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 = -7705.926550
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19512.004100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5516.618288
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -7705.926100
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1175.545440
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 = 21419.582300
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31790.325100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5775.972250
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 21419.580600
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 7600.966084
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 19267.604270
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -29925.083800
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -6415.090668
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 19267.608420
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 5894.235250
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 21287.278920
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -26132.253700
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -3753.451846
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 6624.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.9113804514263
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 83787.148200
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 35009.836090
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = 9287.499890
New scale = 1.0437500000000002
==============================
Iteration 4
Current scale = 1.0437500000000002
Pressure = -18992.224464
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 5
Current scale = 1.0387500000000003
Pressure = -11153.168530
New scale = 1.0337500000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 10813.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10808.882392457124
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 21711.517640
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -24359.751300
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = -3448.707606
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 10425.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10436.740955661247
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 8893.824940
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = -32336.830300
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = -10967.321020
New scale = 1.0187500000000005
==============================
Iteration 4
Current scale = 1.0187500000000005
Pressure = 10161.643760
Step reduced to 0.0025
New scale = 1.0212500000000004
==============================
Iteration 5
Current scale = 1.0212500000000004
Pressure = -3332.176440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = -8906.266879
Step reduced to 0.005
New scale = 1.0162500000000005
==============================
Iteration 2
Current scale = 1.0162500000000005
Pressure = 10799.536060
Step reduced to 0.0025
New scale = 1.0187500000000005
==============================
Iteration 3
Current scale = 1.0187500000000005
Pressure = 1567.446750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = 11316.688310
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = -28179.112100
Step reduced to 0.005
New scale = 1.0237500000000006
==============================
Iteration 3
Current scale = 1.0237500000000006
Pressure = -12215.403205
New scale = 1.0187500000000007
==============================
Iteration 4
Current scale = 1.0187500000000007
Pressure = 7393.178520
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 5
Current scale = 1.0212500000000007
Pressure = 1955.486680
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 7984.977470
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -11845.506050
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -769.277720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 1366.996840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -668.410150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 2599.09 K
Uncertainty = 109.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.3166575904334 109.23458129251667
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 2598.3166575904334 109.23458129251667
possibilities:
current fit
0 2598.3166575904334 109.23458129251667
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 -7.597357 0.128369 998.308900 13.965536 -1051.970829 0.00000023 up 7.640e-09
1500/1 -7.522127 0.190653 1482.679860 14.178412 -605.616207 0.00000063 up 2.700e-08
2000/1 -7.438500 0.252962 1967.246405 14.396529 950.502946 0.00000153 up 4.600e-07
2400/1 -7.369169 0.307808 2393.772955 14.612322 650.208448 0.00000047 up 8.430e-09
2400/2 -7.374923 0.306750 2385.545975 14.548330 8386.526020 -0.00000361 down 1.500e-07
2400/3 -7.336526 0.308390 2398.299790 14.726875 -3539.968594 0.00000072 up 4.960e-08
2400/4 -7.342290 0.310943 2418.157490 14.660937 1635.037358 -0.00000037 down 4.470e-07
2800/1 -6.776619 0.354327 2755.543295 16.927798 14728.892231 0.00004567 up 5.720e-05
2800/2 -6.746532 0.350880 2728.737635 17.300815 3827.275953 0.00003055 up 9.460e-05
2800/3 -6.770105 0.356994 2776.282465 17.168557 1272.094913 0.00003279 up 6.650e-05
2800/4 -6.742839 0.355496 2764.634615 17.417924 -1334.163340 0.00002510 up 9.790e-05
500/1 -7.668136 0.064946 505.071336 13.765803 176.789514 -0.00000021 down 4.780e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 2598.65 K
Uncertainty = 108.85 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 56
Total wall time = 9:51:46
Total seconds = 35506
Total GPU hours = 9.86
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.649736594961
STD_LMP = 108.85144929229986
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.35201146
PBE_energy_eV_per_atom = -7.37454821
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.73694219
PBE_energy_eV_per_atom = -6.79857638
DH_LMP_raw_PBE = 0.61506927 eV/atom
DH_LMP_PBE = 0.54840544 eV/atom
DH_PBE = 0.50930800 eV/atom
Cp_solid_PBE = 1.66659572e-04 eV/atom/K
Cp_liquid_PBE = 1.66659572e-04 eV/atom/K
Cp_avg_PBE = 1.66659572e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.57597183 eV/atom
MT_PBE = 2413.38433397 K
Si2 Mo1 1.0 2.9982396200000001 -0.0000000000000000 -1.1304294600000000 -0.4262073400000000 2.9677917200000001 -1.1304294600000000 -0.0090318500000000 -0.0104217400000000 4.5173748900000001 Si Mo 2 1 direct 0.6645696300000000 0.6645696300000000 0.3291412600000000 Si 0.3354303700000000 0.3354303700000000 0.6708587400000000 Si -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Mo
No output files have been received yet.