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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/projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps
['Ag', 'Sn']
elements: ['Ag', 'Sn']
counts: [60, 20]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 24857.560000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7977.353720
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -6759.400260
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 146.182767
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 40030.038800
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 23906.201000
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 11440.062370
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 368.559262
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 21448.919900
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 10390.132777
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 1893.420064
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 18308.511540
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = 9205.859940
New scale = 1.0850000000000002
==============================
Iteration 3
Current scale = 1.0850000000000002
Pressure = 1874.016540
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8273.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8278.8828471893794
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 25234.130600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 9217.826264
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -3054.095297
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3020.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3022.4538880118380
500 1 0 1
750 0 1 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -12732.947000
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -7575.829910
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -1738.673672
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/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
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 2996.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 2997.9605295228343
500 1 0 1
625 1 0 1
750 0 1 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2949.716555
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2660.210979
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -1693.747798
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3911.766304
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4116.826757
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3554.843613
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/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
625 | 4 | 0 | 4
750 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 752.08 K
Uncertainty = 100.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 751.37137094903483 99.430613303123081
500 1 0 1
625 4 0 4
750 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 2602.216559
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 1 | 3 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 731.92 K
Uncertainty = 49.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 731.87646810037916 49.770417563606308
500 1 0 1
625 4 0 4
750 1 3 4
875 0 1 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 6805.304510
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -4784.827604
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -4600.801142
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -7637.404380
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -1662.702791
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 724.53 K
Uncertainty = 32.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 724.56209661958258 32.829552103081404
500 1 0 1
625 4 0 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 724.56209661958258 32.829552103081404
possibilities:
current fit
0 724.56209661958258 32.829552103081404
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 -2.896330 0.128760 1002.397291 23.443917 -3653.996261 0.00000526 up 3.460e-05
1500/1 -2.807171 0.192739 1500.473935 25.178405 -2600.146571 0.00000462 up 4.970e-05
2000/1 -2.745620 0.257567 2005.156295 26.506115 -2463.480190 0.00000620 up 1.120e-04
500/1 -3.073590 0.063738 496.198874 20.419096 -611.039269 0.00000050 up 1.000e-07
625/1 -3.052446 0.080130 623.808266 20.671308 893.959952 -0.00000030 down 4.150e-08
625/2 -3.054165 0.079449 618.508828 20.684082 -193.034656 0.00000023 up 2.170e-08
625/3 -3.051986 0.078969 614.774368 20.682078 613.348491 -0.00000002 down 4.650e-08
625/4 -3.053099 0.080883 629.674448 20.585594 3151.604375 -0.00000282 down 7.020e-08
750/1 -2.986109 0.097013 755.247476 21.740319 -244.770394 0.00000066 up 5.370e-06
750/2 -2.988095 0.097147 756.289488 21.829323 -2757.664415 0.00000076 up 4.620e-06
750/3 -2.995387 0.097739 760.893574 21.692380 -3192.510979 -0.00000222 down 6.610e-07
750/4 -2.966823 0.095033 739.827781 22.116594 -180.244623 0.00000272 up 1.070e-05
875/1 -2.923252 0.112017 872.051879 22.982475 -3343.978102 0.00000560 up 2.070e-05
875/2 -2.926557 0.111767 870.102193 22.898722 -1971.819045 0.00000464 up 3.250e-05
875/3 -2.926878 0.112404 875.065953 22.809564 -869.755365 0.00000413 up 3.220e-05
875/4 -2.917531 0.110785 862.460955 23.050355 -3549.311557 0.00000506 up 2.820e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 724.54 K
Uncertainty = 32.72 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 48
Total wall time = 21:25:57
Total seconds = 77157
Total GPU hours = 21.43
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 724.5444155940593
STD_LMP = 32.7199010679292
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.04303239
PBE_energy_eV_per_atom = -2.87949250
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.98480979
PBE_energy_eV_per_atom = -2.81865648
DH_LMP_raw_PBE = 0.05822260 eV/atom
DH_LMP_PBE = 0.03714434 eV/atom
DH_PBE = 0.03975776 eV/atom
Cp_solid_PBE = 2.46627000e-04 eV/atom/K
Cp_liquid_PBE = 1.74938082e-04 eV/atom/K
Cp_avg_PBE = 2.10782541e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.06083602 eV/atom
MT_PBE = 775.52227362 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.