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 12.112850600000000
4.7745809899999996 10.430885540000000 0.0000000000000000
-9.5491619799999992 5.2154427700000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.113 11.472 10.881 85.953 90.000 90.000
In UNIT-cell, number of atoms: 6 2 total: 8
Inverse Matrix is:
0.0000000000000000 4.1888492502040485E-002 -8.3776985004080970E-002
-0.0000000000000000 7.6695309993786015E-002 3.8347654996893007E-002
8.2556949889235828E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 20 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
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/data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps
['Ag', 'Sn']
elements: ['Ag', 'Sn']
counts: [60, 20]
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 = 23668.963400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4816.346760
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 33361.089300
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 17325.000650
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 4656.496220
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 30331.559220
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 18443.160550
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 8805.274730
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = -122.022320
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 17614.969710
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 8503.216380
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 1968.589300
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
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Melting Point Fit (MPFit)
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Tm = 507.78 K
Uncertainty = 8273.09 K
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jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8266.9735669988731
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 16473.616100
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 425.254407
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8235.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8256.6873837951189
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 7144.995080
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -6393.254820
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -15.035022
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7540.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7556.1097951863276
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -777.429650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2279.833830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2681.253256
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4596.889050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3346.473362
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4608.902850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/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
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 936.93 K
Uncertainty = 34.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 937.01182137529304 34.067284383955567
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 937.01182137529304 34.067284383955567
possibilities:
current fit
0 937.01182137529304 34.067284383955567
possibilities:
MP accuracy achieved. Stopping code...
summary.out
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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 -2.915939 0.126959 988.372285 22.841010 3095.988011 0.00001029 up 1.770e-05 P1 (1)
1000/2 -2.897695 0.126003 980.933551 23.518580 -6330.812916 0.00001038 up 3.720e-05 P1 (1)
1000/3 -2.914850 0.127841 995.239982 23.073221 -2574.550844 0.00001022 up 3.130e-05 P1 (1)
1000/4 -2.915113 0.127361 991.506344 23.005948 327.989635 0.00001056 up 2.130e-05 P1 (1)
1500/1 -2.801222 0.194018 1510.431165 25.378464 -3948.763825 0.00000789 up 6.830e-05 P1 (1)
2000/1 -2.736567 0.257184 2002.176505 26.787496 -1130.221553 0.00000602 up 1.500e-04 P1 (1)
500/1 -3.080721 0.062839 489.199351 20.338660 1964.339089 -0.00000055 down 3.810e-08 P1 (1)
750/1 -3.038557 0.097206 756.744889 20.995904 -798.597257 -0.00000002 down 2.070e-07 P1 (1)
875/1 -3.013030 0.112938 879.223199 21.370005 -1433.502735 0.00000052 up 2.900e-07 P1 (1)
875/2 -3.001530 0.111784 870.235746 21.568291 -1887.599701 0.00000170 up 5.030e-07 P1 (1)
875/3 -3.009199 0.111623 868.982814 21.387180 -276.553483 0.00000075 up 1.030e-08 P1 (1)
875/4 -3.012375 0.113576 884.190656 21.386646 -1330.641762 0.00000027 up 3.600e-07 P1 (1)
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Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/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
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 936.99 K
Uncertainty = 34.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/cost_table.out
Collected 35 log files
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Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 35
Total wall time = 6:36:29
Total seconds = 23789
Total GPU hours = 6.61
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 936.9941415026145
STD_LMP = 34.15842148131554
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.00887619
PBE_energy_eV_per_atom = -2.84439025
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.90583144
PBE_energy_eV_per_atom = -2.73991037
DH_LMP_raw_PBE = 0.10304475 eV/atom
DH_LMP_PBE = 0.08152788 eV/atom
DH_PBE = 0.08296301 eV/atom
Cp_solid_PBE = 1.82754607e-04 eV/atom/K
Cp_liquid_PBE = 1.61515312e-04 eV/atom/K
Cp_avg_PBE = 1.72134960e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.10447988 eV/atom
MT_PBE = 953.48800225 K
Ag6 Sn2 1.0 4.7745809899999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2154427700000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.0564252999999999 Ag Sn 6 2 direct 0.7500000000000000 0.3245419800000000 0.2500000000000000 Ag 0.2500000000000000 0.6754580200000000 0.7500000000000000 Ag 0.2500000000000000 0.1644966100000000 0.5013719000000000 Ag 0.7500000000000000 0.8355033900000000 0.4986281000000000 Ag 0.2500000000000000 0.1644966100000000 0.9986281000000000 Ag 0.7500000000000000 0.8355033900000000 0.0013719000000000 Ag 0.2500000000000000 0.6696149600000000 0.2500000000000000 Sn 0.7500000000000000 0.3303850400000000 0.7500000000000000 Sn
No output files have been received yet.