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:
5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999
5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002
-11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
18.276 19.692 11.371 90.339 90.032 90.075
In UNIT-cell, number of atoms: 76 140 8 32 total: 256
Inverse Matrix is:
-1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002
3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004
5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005
In SUPER-cell, number of atoms: 76 140 8 32 total: 256
POSCAR_STRCT atoms = 256
Accepted radius = 11 with 256 atoms
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/data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps
['Mo', 'Ru', 'Ta', 'W']
elements: ['Mo', 'Ru', 'Ta', 'W']
counts: [76, 140, 8, 32]
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 = -62290.630300
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -33608.038600
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -3429.230817
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 18660.228370
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = -45094.662000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 3
Current scale = 0.995
Pressure = -14159.205990
New scale = 0.99
==============================
Iteration 4
Current scale = 0.99
Pressure = 18660.218670
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 5
Current scale = 0.9924999999999999
Pressure = 1871.784400
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9924999999999999
==============================
Iteration 1
Current scale = 0.9924999999999999
Pressure = 30659.154000
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -35036.386900
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -3671.977030
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 48894.428857
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -13317.279198
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 19353.285450
Step reduced to 0.0025
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = 3680.024517
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 6639.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.6412663105821
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: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 70337.652300
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = 15101.036800
New scale = 1.025
==============================
Iteration 3
Current scale = 1.025
Pressure = -30256.256000
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -9356.916471
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 15475.357800
Step reduced to 0.0025
New scale = 1.0175
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 10794.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10827.691836504984
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: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 35235.448310
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -18094.106280
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = 6959.459820
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 4
Current scale = 1.0125
Pressure = -6881.196361
Step reduced to 0.00125
New scale = 1.01125
==============================
Iteration 5
Current scale = 1.01125
Pressure = 108.984830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 10900.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10886.782470074966
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: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 1104.331260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = -873.769000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = -12586.627000
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 2
Current scale = 0.9999999999999999
Pressure = 26684.740000
Step reduced to 0.0025
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 6771.092000
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = -12602.185000
Step reduced to 0.00125
New scale = 1.00375
==============================
Iteration 5
Current scale = 1.00375
Pressure = -2941.225100
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: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 999.193807
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 6884.970890
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = -43257.073800
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 3
Current scale = 1.01625
Pressure = -19709.248550
New scale = 1.0112500000000002
==============================
Iteration 4
Current scale = 1.0112500000000002
Pressure = 6730.430701
Step reduced to 0.0025
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = -6102.908415
Step reduced to 0.00125
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -2734.619340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 9550.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9582.7278128504495
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -589.111894
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 787.106129
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -2944.861062
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/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 2318.55 K
Uncertainty = 112.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.7603518192291 111.94092120843887
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 2318.7603518192291 111.94092120843887
possibilities:
current fit
0 2318.7603518192291 111.94092120843887
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 -10.353518 0.127789 990.557028 14.965283 -1530.430368 0.00000094 up 1.740e-09
1500/1 -10.276884 0.192737 1493.999545 15.189661 -4204.211067 0.00000118 up 3.280e-08
2000/1 -10.198400 0.258644 2004.869515 15.381594 656.508993 -0.00000335 down 7.860e-08 P1 (1)
2000/2 -10.196483 0.257714 1997.664225 15.393425 -1081.359087 0.00000042 up 2.040e-08
2000/3 -10.197235 0.257254 1994.099820 15.374812 1317.611968 -0.00000065 down 8.880e-08 P1 (1)
2000/4 -10.200722 0.256087 1985.056130 15.322785 9263.526725 -0.00000265 down 9.890e-09 P1 (1)
2400/1 -9.983758 0.308000 2387.457760 16.038362 -2336.003698 0.00000428 up 4.170e-06 P1 (1)
2400/2 -10.038445 0.307899 2386.669815 15.821762 4202.930208 -0.00000089 down 6.650e-07 P1 (1)
2400/3 -9.971685 0.308285 2389.665805 16.031893 4137.022946 0.00000405 up 1.040e-05 P1 (1)
2400/4 -9.975399 0.308978 2395.034480 16.040549 711.628248 0.00000862 up 3.200e-06 P1 (1)
2800/1 -9.803185 0.362757 2811.899080 16.725477 -14088.157200 0.00000636 up 3.830e-05 P1 (1)
2800/2 -9.810234 0.359851 2789.376440 16.713151 -15053.261625 0.00000763 up 4.440e-05 P1 (1)
2800/3 -9.801619 0.361136 2799.333550 16.703701 -9098.431925 0.00000842 up 3.030e-05 P1 (1)
2800/4 -9.801143 0.359996 2790.500060 16.732233 -16133.989970 0.00000855 up 2.310e-05 P1 (1)
500/1 -10.424528 0.063553 492.632783 14.781859 -2028.603250 0.00000020 up 2.090e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 2318.93 K
Uncertainty = 112.62 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 57
Total wall time = 9:50:31
Total seconds = 35431
Total GPU hours = 9.84
====================================
Structure by SLUSCHI 1.0 -5.0200000000000244E-003 1.1868000000001544E-002 -18.276206999999999 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 Mo Ru Ta W 76 140 8 32 Cart -5.6840847147903908 10.028266652768355 -18.268575580782912 -6.9861854012583846 12.439048882891779 -13.760273752123286 -5.3567811371787091 14.733031140119934 -18.132727577368208 -4.1775338373398201 10.523935105286597 -15.552650706675276 -3.8909927310866665 12.346805612966971 -13.948751848656883 -2.8534786392737832 9.9670189207966580 -18.034832301205459 -1.5423881094757776 17.637093959771132 -17.957811658411323 -4.3514248309017143 7.5740535616925868 -18.178248370246695 -3.9910209555461806 15.723368178295150 -16.095166564746716 -4.3776998806979366 17.254570596951218 -18.247009572193818 -2.5549714790391143E-002 0.19293665276835448 -9.1224405807829179 -1.4277104248536086 2.7856605359784172 -13.805077985894371 -2.7574130934226835 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No output files have been received yet.