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:
17.979915049999999 0.0000000000000000 0.0000000000000000
-0.48755070000000000 7.5359949999999998 6.5478284799999997
-0.48755070000000000 -7.5359949999999998 6.5478284799999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
17.980 9.995 9.995 97.870 92.796 92.796
In UNIT-cell, number of atoms: 20 4 40 total: 64
Inverse Matrix is:
5.5617615390235124E-002 -0.0000000000000000 0.0000000000000000
0.0000000000000000 6.6348239349946492E-002 -6.6348239349946492E-002
4.1412824722983441E-003 7.6361193871712418E-002 7.6361193871712418E-002
In SUPER-cell, number of atoms: 40 8 80 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
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/data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [40, 8, 80]
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 = 9737.721840
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19270.008550
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5441.506554
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9737.711930
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2166.871100
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 19729.308000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -8950.424927
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 4472.282681
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 29291.727400
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 262.065603
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 28317.204050
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 5360.062910
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -11374.726069
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -5179.908930
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = 2819.497667
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/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 = 6609.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.3364130989294
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 42655.381900
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 19348.570700
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 9684.396640
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -5937.648690
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 5
Current scale = 1.0525000000000007
Pressure = 2727.676530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/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 = 10772.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10800.050320764252
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 24429.327200
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -3750.962460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
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 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10840.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10888.679797911451
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 10647.771820
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -6703.601770
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -3172.652100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -3096.034595
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -1968.320756
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 3555.918280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 3453.790930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -8248.175969
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 7704.568720
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 6689.929770
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 2850.838669
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/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 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2373.13 K
Uncertainty = 9573.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9551.7308011413916
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -4511.983996
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -52.477670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -7528.699960
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 16650.449840
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -666.877970
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2319.05 K
Uncertainty = 111.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2319.2061397790153 112.71825328278449
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
current fit
1 2319.2061397790153 112.71825328278449
possibilities:
current fit
0 2319.2061397790153 112.71825328278449
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 -8.629880 0.130948 1017.032762 14.656078 -1647.360234 -0.00000085 down 5.830e-08 P1 (1)
1500/1 -8.528220 0.194235 1508.557495 15.072823 -1839.460681 0.00000053 up 7.250e-07 P1 (1)
2000/1 -8.437400 0.258812 2010.109535 15.450242 -2324.240570 0.00000089 up 7.800e-07 P1 (1)
2000/2 -8.448648 0.255961 1987.963720 15.269504 5193.363529 -0.00000258 down 4.660e-07 P1 (1)
2000/3 -8.451673 0.258929 2011.015575 15.390770 1362.703707 -0.00000711 down 5.910e-07 P1 (1)
2000/4 -8.457000 0.253279 1967.133060 15.310840 1676.955890 -0.00000525 down 3.770e-07 P1 (1)
2400/1 -8.298337 0.307880 2391.202710 16.179572 4971.878276 -0.00000084 down 3.430e-06 P1 (1)
2400/2 -8.321066 0.309064 2400.398190 16.026436 -1674.654220 -0.00000102 down 4.170e-06 P1 (1)
2400/3 -8.259408 0.305364 2371.665135 16.712851 -187.258184 0.00000236 up 1.770e-05 P1 (1)
2400/4 -8.314380 0.308214 2393.801615 16.254745 -6795.372356 -0.00000180 down 1.220e-06 P1 (1)
2800/1 -8.151158 0.356780 2770.995660 17.332872 4632.025251 0.00000376 up 4.060e-05 P1 (1)
2800/2 -8.164645 0.357821 2779.080810 16.921854 14529.917770 0.00000351 up 4.450e-05 P1 (1)
2800/3 -8.151228 0.351575 2730.572135 17.128976 6968.700518 0.00000645 up 1.170e-05 P1 (1)
2800/4 -8.163154 0.362395 2814.604090 17.294522 4017.513766 0.00000210 up 4.110e-06 P1 (1)
500/1 -8.700832 0.063759 495.193968 14.307296 -231.264352 0.00000014 up 3.380e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2318.76 K
Uncertainty = 112.12 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 53
Total wall time = 10:29:09
Total seconds = 37749
Total GPU hours = 10.49
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2318.7568231260025
STD_LMP = 112.12161975528537
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.42660500
PBE_energy_eV_per_atom = -8.46960426
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.27503086
PBE_energy_eV_per_atom = -8.31812553
DH_LMP_raw_PBE = 0.15157414 eV/atom
DH_LMP_PBE = 0.07350996 eV/atom
DH_PBE = 0.07341455 eV/atom
Cp_solid_PBE = 2.02976062e-04 eV/atom/K
Cp_liquid_PBE = 2.84925049e-04 eV/atom/K
Cp_avg_PBE = 2.43950555e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.15147873 eV/atom
MT_PBE = 2315.74723283 K
1 1 17.97991505 0. 0. 0. 7.535995 0. -0.4875507 0. 6.54782848 Y P O 20 4 40 D 0.67685094 0.86857099 0.59477013 0.67685094 0.13142901 0.09477013 0.66486818 0.60328066 0.04216408 0.33513182 0.60328066 0.45783592 0.5 0.23935791 0.25 0.32314906 0.13142901 0.40522987 0.66486818 0.39671934 0.54216408 0.32314906 0.86857099 0.90522987 0.33513182 0.39671934 0.95783592 0.5 0.76064209 0.75 0.17684551 0.36855098 0.5947099 0.17684551 0.63144902 0.0947099 0.16486283 0.10326042 0.04210385 0.83513717 0.10326042 0.45789615 0. 0.73937814 0.25 0.82315449 0.63144902 0.4052901 0.16486283 0.89673958 0.54210385 0.82315449 0.36855098 0.9052901 0.83513717 0.89673958 0.95789615 0. 0.26062186 0.75 0.5 0.17569744 0.75 0.5 0.82430256 0.25 0. 0.67571679 0.75 0. 0.32428321 0.25 0.53640059 0.2909472 0.58952741 0.46359941 0.2909472 0.91047259 0.29583572 0.88692115 0.56409159 0.30199629 0.64909876 0.12019376 0.43966501 0.94996016 0.14238475 0.56033499 0.05003984 0.85761525 0.60754193 0.641871 0.71687879 0.43966501 0.05003984 0.64238475 0.30199629 0.35090124 0.62019376 0.56033499 0.94996016 0.35761525 0.46359941 0.7090528 0.41047259 0.39245807 0.358129 0.28312121 0.53640059 0.7090528 0.08952741 0.69800371 0.35090124 0.87980624 0.29583572 0.11307885 0.06409159 0.39245807 0.641871 0.78312121 0.69800371 0.64909876 0.37980624 0.60754193 0.358129 0.21687879 0.70416428 0.11307885 0.43590841 0.70416428 0.88692115 0.93590841 0.03639534 0.79096722 0.58946718 0.96360466 0.79096722 0.91053282 0.79584098 0.38690091 0.56415206 0.80200172 0.14907852 0.12025374 0.93967017 0.44994014 0.14244522 0.06032983 0.55005986 0.85755478 0.10753678 0.14185143 0.71681909 0.93967017 0.55005986 0.64244522 0.80200172 0.85092148 0.62025374 0.06032983 0.44994014 0.35755478 0.96360466 0.20903278 0.41053282 0.89246322 0.85814857 0.28318091 0.03639534 0.20903278 0.08946718 0.19799828 0.85092148 0.87974626 0.79584098 0.61309909 0.06415206 0.89246322 0.14185143 0.78318091 0.19799828 0.14907852 0.37974626 0.10753678 0.85814857 0.21681909 0.20415902 0.61309909 0.43584794 0.20415902 0.38690091 0.93584794
No output files have been received yet.