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)
====================================================================================================
*** 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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/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 = 4620.094500
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7578.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7599.5609736269798
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/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/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 = 7611.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7581.3058107958386
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/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/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 = 3502.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3496.5931606348508
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 = -5522.000101
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/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/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 = 1061.91 K
Uncertainty = 33.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1061.6497694049986 33.812329870022701
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 1061.6497694049986 33.812329870022701
possibilities:
current fit
0 1061.6497694049986 33.812329870022701
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 -3.893844 0.128680 998.344281 20.111578 -485.125569 0.00000254 up 4.320e-07 P1 (1)
1000/2 -3.905377 0.128457 996.620882 19.982777 -77.107313 0.00000120 up 1.760e-07 P1 (1)
1000/3 -3.908484 0.128516 997.076517 19.921081 1028.538053 0.00000089 up 1.290e-06 P1 (1)
1000/4 -3.899163 0.127752 991.147805 20.048813 67.765191 0.00000043 up 2.010e-07 P1 (1)
1125/1 -3.779219 0.143581 1113.956170 21.063244 2325.918429 0.00000942 up 6.210e-05 P1 (1)
1125/2 -3.771121 0.144717 1122.770815 21.303161 -2393.184464 0.00000676 up 4.470e-05 P1 (1)
1125/3 -3.771524 0.143414 1112.658605 21.318632 -2481.928295 0.00000998 up 4.890e-05 P1 (1)
1125/4 -3.769528 0.144290 1119.452740 21.394239 -3875.633196 0.00000944 up 5.500e-05 P1 (1)
1250/1 -3.742658 0.160148 1242.489175 21.868045 -4861.838297 0.00000497 up 7.750e-05 P1 (1)
1500/1 -3.702744 0.191274 1483.976360 22.485001 -3307.893276 0.00000468 up 8.940e-05 P1 (1)
2000/1 -3.628820 0.256140 1987.230120 23.604351 -208.284566 0.00000475 up 1.750e-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/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/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 = 1061.70 K
Uncertainty = 33.92 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/cost_table.out
Collected 35 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 35
Total wall time = 12:00:06
Total seconds = 43206
Total GPU hours = 12.00
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1061.700198179294
STD_LMP = 33.92029263423352
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.90339205
PBE_energy_eV_per_atom = -3.62130737
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.76858509
PBE_energy_eV_per_atom = -3.48660795
DH_LMP_raw_PBE = 0.13480696 eV/atom
DH_LMP_PBE = 0.11259597 eV/atom
DH_PBE = 0.11248842 eV/atom
Cp_solid_PBE = 1.96452841e-04 eV/atom/K
Cp_liquid_PBE = 1.58922974e-04 eV/atom/K
Cp_avg_PBE = 1.77687908e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.13469941 eV/atom
MT_PBE = 1060.68609533 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.