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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*** Generate a supercell from the current unitcell ***
The supercell is:
8.1233110400000008 -12.128102360000002 0.0000000000000000
-9.0155060299999992 -6.0385170600000002 8.1400791499999983
-8.9737963300000008 -6.0105819799999995 -11.533796830000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.597 13.565 15.801 83.756 90.000 90.000
In UNIT-cell, number of atoms: 12 10 total: 22
Inverse Matrix is:
3.8123462823413140E-002 -4.4974809532818565E-002 -3.1741369711063096E-002
-5.6918323499665642E-002 -3.0123786554176340E-002 -2.1260128859812859E-002
5.0969568325551715E-009 5.0690702981626465E-002 -5.0926305900640678E-002
In SUPER-cell, number of atoms: 96 80 total: 176
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/data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps
['Cu', 'Sn']
elements: ['Cu', 'Sn']
counts: [96, 80]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 21942.067600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2379.096721
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 27359.607600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 9456.233790
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -5268.609020
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = 1863.163620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 30267.093200
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 15244.110500
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 3798.598490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 25052.455423
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 14433.172800
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 4620.094520
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
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Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7603.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7610.8760257529093
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 15648.587553
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 2474.339450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/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
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7619.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7611.3038433098609
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 10078.244569
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -3090.088021
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3503.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3494.4896631640854
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1283.210180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 762.610251
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3774.686900
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3646.624950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5522.000102
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 683.303439
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2144.674877
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1061.92 K
Uncertainty = 33.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1061.8002589334449 33.882732408637715
500 1 0 1
1000 4 0 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 1061.8002589334449 33.882732408637715
possibilities:
current fit
0 1061.8002589334449 33.882732408637715
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 -3.891459 0.128696 998.474662 20.116045 -141.946041 0.00000324 up 6.070e-08 P1 (1)
1000/2 -3.907690 0.128298 995.386450 19.980799 -314.671042 0.00000060 up 1.550e-07 P1 (1)
1000/3 -3.910420 0.128518 997.090943 19.919742 864.946567 0.00000048 up 2.760e-07 P1 (1)
1000/4 -3.903002 0.129552 1005.111028 20.041691 -1699.660497 -0.00000026 down 2.770e-07 P1 (1)
1125/1 -3.774121 0.144553 1121.497430 21.094028 1531.568791 0.00001023 up 4.370e-05 P1 (1)
1125/2 -3.774256 0.143649 1114.484870 21.292232 -810.953280 0.00000616 up 5.680e-05 P1 (1)
1125/3 -3.771490 0.144451 1120.703060 21.335580 -1351.865551 0.00000960 up 5.470e-05 P1 (1)
1125/4 -3.770776 0.143259 1111.457660 21.311518 -923.139471 0.00000964 up 5.250e-05 P1 (1)
1250/1 -3.741477 0.158778 1231.856130 21.876114 -3926.983681 0.00000556 up 7.380e-05 P1 (1)
1500/1 -3.706366 0.192007 1489.659400 22.502770 -2713.965280 0.00000443 up 9.880e-05 P1 (1)
2000/1 -3.633055 0.257280 1996.078045 23.592794 -1699.415044 0.00000453 up 2.000e-04 P1 (1)
500/1 -4.002211 0.064430 499.875832 19.025811 206.262192 -0.00000016 down 3.170e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1061.95 K
Uncertainty = 33.85 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8c8bea96-f800-44da-987c-e4fd92514d46/Cu12Sn10/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 = 12:07:19
Total seconds = 43639
Total GPU hours = 12.12
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1061.9470783781615
STD_LMP = 33.8466940951704
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.90424467
PBE_energy_eV_per_atom = -3.62286008
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.76689226
PBE_energy_eV_per_atom = -3.48528071
DH_LMP_raw_PBE = 0.13735241 eV/atom
DH_LMP_PBE = 0.11540649 eV/atom
DH_PBE = 0.11563343 eV/atom
Cp_solid_PBE = 1.94747585e-04 eV/atom/K
Cp_liquid_PBE = 1.56387238e-04 eV/atom/K
Cp_avg_PBE = 1.75567412e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.13757936 eV/atom
MT_PBE = 1064.03539111 K
Cu12 Sn10 1.0 6.5281533500000002 -0.0197508300000000 0.8484294200000000 2.4664978300000002 6.0443003500000003 0.8484294200000000 -0.0208548500000000 -0.0139675400000000 9.8369379899999991 Cu Sn 12 10 direct 0.5754069200000000 0.6282198300000000 0.7955482100000000 Cu 0.3717801700000000 0.4245930800000000 0.7044517900000000 Cu 0.4245930800000000 0.3717801700000000 0.2044517900000000 Cu 0.6282198300000000 0.5754069200000000 0.2955482100000000 Cu 0.8111115700000000 0.8006546200000000 0.3908543300000000 Cu 0.1993453800000000 0.1888884300000000 0.1091456700000000 Cu 0.1888884300000000 0.1993453800000000 0.6091456700000000 Cu 0.8006546200000000 0.8111115700000000 0.8908543300000000 Cu 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Cu 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cu 0.1618152700000000 0.8381847300000000 0.7500000000000000 Cu 0.8381847300000000 0.1618152700000000 0.2500000000000000 Cu 0.5548320600000000 0.2289651600000000 0.4710385600000000 Sn 0.7710348400000000 0.4451679400000000 0.0289614400000000 Sn 0.4451679400000000 0.7710348400000000 0.5289614400000000 Sn 0.2289651600000000 0.5548320600000000 0.9710385600000000 Sn 0.9419479100000000 0.6304045100000000 0.6428250700000000 Sn 0.3695954900000000 0.0580520900000000 0.8571749300000000 Sn 0.0580520900000000 0.3695954900000000 0.3571749300000000 Sn 0.6304045100000000 0.9419479100000000 0.1428250700000000 Sn 0.8008092300000000 0.1991907700000000 0.7500000000000000 Sn 0.1991907700000000 0.8008092300000000 0.2500000000000000 Sn
No output files have been received yet.