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)
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*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.420729890000000
0.0000000000000000 14.369109322931712 0.0000000000000000
13.826681892682970 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.421 14.369 13.827 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 7.2323931928252164E-002
0.0000000000000000 6.9593735946047577E-002 -0.0000000000000000
-7.4511595732592445E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 180 total: 180
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/data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps
['Re']
elements: ['Re']
counts: [180]
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 = -32340.571200
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 4013.643593
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 26755.198500
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -54459.120300
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -14385.014050
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 26755.199900
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = 6023.149180
New scale = 0.9999999999999998
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999998
==============================
Iteration 1
Current scale = 0.9999999999999998
Pressure = 16261.970870
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -66109.683300
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = -25378.550800
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = 16261.973720
Step reduced to 0.0025
New scale = 1.0025
==============================
Iteration 5
Current scale = 1.0025
Pressure = -4326.655724
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 49868.455300
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -27425.328920
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 8209.828990
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = -10837.131050
Step reduced to 0.00125
New scale = 1.00875
==============================
Iteration 5
Current scale = 1.00875
Pressure = -1579.187416
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 6627.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.4670535250507
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
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 95089.513600
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 23040.335600
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = -37373.520478
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = -7732.372165
New scale = 1.0187500000000003
==============================
Iteration 5
Current scale = 1.0187500000000003
Pressure = 23022.692200
Step reduced to 0.0025
New scale = 1.0212500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9732.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.0538397502496
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 44100.579900
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -10439.768363
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 15136.933467
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = 1181.810040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14293.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14271.431334863108
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 24761.082640
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -33077.380060
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -3987.847220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13769.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13785.175740312236
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -2268.465430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -5625.091466
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = 23411.919890
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = 10382.862840
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = -5905.787129
Step reduced to 0.00125
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = 1175.843390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 1465.567905
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -487.996600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 8057.424560
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -45495.420830
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -22258.451271
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 7271.745940
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -8718.059070
Step reduced to 0.00125
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1448.497150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2954.90 K
Uncertainty = 363.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2954.8172479078489 362.89640029612906
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 3 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 2628.199510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -4361.362498
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 7897.268187
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -46093.881650
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -21282.073170
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = 7517.577950
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 5
Current scale = 1.0237500000000004
Pressure = -5947.781870
Step reduced to 0.00125
New scale = 1.0225000000000004
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200, 3200, 4
Adaptive temp step = 100
3600, 3600, 4
Adaptive temp step = 100
2800, 2800, 4
Adaptive temp step = 100
3200, 3200, 4
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3116.83 K
Uncertainty = 116.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3117.2351646046591 115.70038017433112
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3117.2351646046591 115.70038017433112
possibilities:
current fit
0 3117.2351646046591 115.70038017433112
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 -12.314652 0.130687 1013.853528 15.353025 6170.366630 -0.00000091 down 7.070e-09 P6_3/mmc (194)
1500/1 -12.241230 0.196459 1524.102795 15.564999 -2645.142907 0.00000027 up 2.400e-08 P1 (1)
2000/1 -12.159174 0.259443 2012.732175 15.816250 -14966.153945 0.00000193 up 1.220e-08 P1 (1)
2800/1 -12.017112 0.362456 2811.891485 16.040833 9113.872831 -0.00003405 down 2.210e-07 P1 (1)
2800/2 -12.036226 0.363393 2819.162690 15.942578 22194.146120 -0.00003919 down 1.140e-07 P1 (1)
2800/3 -12.048539 0.362471 2812.011395 15.857873 32012.648350 -0.00001315 down 4.210e-08 P1 (1)
2800/4 -12.021560 0.363438 2819.512840 16.062630 2641.453367 -0.00003381 down 2.610e-08 P1 (1)
3200/1 -11.936406 0.414321 3214.252605 16.313899 -5098.202161 -0.00002985 down 1.090e-07 P1 (1)
3200/2 -11.787266 0.413103 3204.803970 16.683477 -6220.512541 -0.00000985 down 1.010e-05 P1 (1)
3200/3 -11.809183 0.413053 3204.418010 16.605627 -1057.929991 -0.00000900 down 5.080e-06 P1 (1)
3200/4 -11.747255 0.413742 3209.761140 16.743914 549.117196 -0.00000246 down 9.650e-06 P1 (1)
3600/1 -11.519993 0.460890 3575.532400 17.521936 -13801.628922 0.00001412 up 4.620e-05 P1 (1)
3600/2 -11.548501 0.464392 3602.698300 17.361408 -14.702367 0.00001730 up 4.360e-05 P1 (1)
3600/3 -11.526690 0.461319 3578.864225 17.495907 -8740.920905 0.00001693 up 3.970e-05 P1 (1)
3600/4 -11.528557 0.454945 3529.413680 17.435002 -2679.581490 0.00001839 up 4.520e-05 P1 (1)
500/1 -12.379750 0.064274 498.629283 15.230993 -855.763005 0.00000008 up 1.260e-08 P6_3/mmc (194)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.40 K
Uncertainty = 116.40 K
====================================
Re2 1.0 1.3826681892682970 -2.3948515538219519 0.0000000000000000 1.3826681892682970 2.3948515538219519 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.4735766300000002 Re 2 direct 0.3333333333333330 0.6666666666666661 0.2500000000000000 Re0+ 0.6666666666666661 0.3333333333333330 0.7500000000000000 Re0+
No output files have been received yet.