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:
-6.0000000000000008E-008 -3.0000000000000004E-008 -10.584348660000000
-10.184790019999999 5.7613901099999998 -2.0600000003589969E-006
6.1108769100000000 8.6420852700000008 4.1200000007179938E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.584 11.701 10.584 95.768 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.1849285402880492E-008 -7.0132581877452735E-002 4.6755054016901915E-002
2.2520829890361712E-008 4.9591222701926584E-002 8.2651998639943242E-002
-9.4479124991334415E-002 2.5700383830603769E-010 -4.9930925085497075E-010
In SUPER-cell, number of atoms: 42 total: 42
POSCAR_STRCT atoms = 42
Too few atoms: 42 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-6.1108768699999994 -8.6420852500000009 7.0562283199999989
-3.0554353000000001 8.6420852500000009 8.8202915799999992
-11.203269880000001 2.8806950100000002 -5.2921774199999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.721 12.721 12.721 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-3.4712100060772050E-002 -1.2397192608012272E-002 -6.6944724062479061E-002
-5.6103184358461088E-002 5.4349947646697400E-002 1.5779045308207326E-002
4.2945057170034329E-002 5.5828573774744129E-002 -3.8650550798049493E-002
In SUPER-cell, number of atoms: 66 total: 66
POSCAR_STRCT atoms = 66
Accepted radius = 12 with 66 atoms
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/data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps
['Pb']
elements: ['Pb']
counts: [66]
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 = 16142.142870
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5428.374157
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -3506.697220
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 14015.250100
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5253.773473
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -1552.897241
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12300.246531
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 5502.207170
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -271.625560
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8663.432550
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3843.482950
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/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)
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Tm = 507.78 K
Uncertainty = 8267.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8273.3939359442720
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 9533.636360
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 1273.582331
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/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 = 3027.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3023.0601101373923
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4136.660170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/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 = 3008.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3000.5166703526706
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4041.040340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3027.617404
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4171.340424
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1941.256674
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 388.737138
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 703.178635
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 3 | 1 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 638.31 K
Uncertainty = 69.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 638.60506155421137 68.322598402699327
500 1 0 1
625 3 1 4
750 0 4 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1918.122077
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1497.279986
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -2337.607240
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 649.52 K
Uncertainty = 36.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 649.39182138529918 36.444970989705894
500 4 0 4
625 3 1 4
750 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 649.39182138529918 36.444970989705894
possibilities:
current fit
0 649.39182138529918 36.444970989705894
possibilities:
MP accuracy achieved. Stopping code...
summary.out
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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 -3.483017 0.127988 997.719825 37.592564 -2549.053640 0.00000377 up 4.710e-05 P1 (1)
1500/1 -3.408254 0.191930 1496.168985 40.076570 -834.512971 0.00000554 up 1.040e-04 P1 (1)
2000/1 -3.338697 0.253394 1975.303525 42.511056 855.533395 0.00000963 up 1.280e-04 P1 (1)
500/1 -3.630928 0.064046 499.265270 33.389955 -2205.892925 0.00000124 up 3.920e-07 P1 (1)
500/2 -3.631877 0.064150 500.071876 33.381591 -2083.676388 0.00000100 up 3.530e-07 P1 (1)
500/3 -3.632292 0.063630 496.021031 33.347222 -1999.428372 0.00000082 up 4.870e-07 P1 (1)
500/4 -3.630063 0.063973 498.695414 33.392471 -1894.425835 0.00000130 up 5.510e-07 P1 (1)
625/1 -3.594584 0.080213 625.292471 34.274003 -1750.722974 -0.00000179 down 6.620e-07 P1 (1)
625/2 -3.606386 0.080664 628.805830 33.964267 -2033.625375 -0.00000362 down 1.550e-06 P1 (1)
625/3 -3.616108 0.080658 628.760846 33.387705 1717.276118 -0.00000211 down 1.070e-06 P1 (1)
625/4 -3.554135 0.079918 622.995103 35.289993 -1447.439190 0.00000314 up 1.420e-05 P1 (1)
750/1 -3.523412 0.096704 753.844074 36.233212 -1585.761002 0.00000165 up 3.070e-05 P1 (1)
750/2 -3.528460 0.096520 752.410356 36.102998 -1837.851195 0.00000185 up 4.440e-05 P1 (1)
750/3 -3.526776 0.095139 741.642995 36.270608 -3182.621256 0.00000297 up 1.930e-05 P1 (1)
750/4 -3.530479 0.096170 749.680449 35.939139 -1334.135653 0.00000200 up 2.340e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 649.32 K
Uncertainty = 36.49 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/cost_table.out
Collected 38 log files
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Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 38
Total wall time = 4:20:09
Total seconds = 15609
Total GPU hours = 4.34
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=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 649.3227821158491
STD_LMP = 36.48598024989783
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.62187082
PBE_energy_eV_per_atom = -3.49147356
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.53235423
PBE_energy_eV_per_atom = -3.38318726
DH_LMP_raw_PBE = 0.08951660 eV/atom
DH_LMP_PBE = 0.05993707 eV/atom
DH_PBE = 0.07870678 eV/atom
Cp_solid_PBE = 1.81422879e-04 eV/atom/K
Cp_liquid_PBE = 1.63671530e-04 eV/atom/K
Cp_avg_PBE = 1.72547204e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.10828630 eV/atom
MT_PBE = 852.66268450 K
Pb1 1.0 3.0554374300000000 0.0000000200000000 1.7640591400000001 1.0184798399999999 2.8806950900000001 1.7640591400000001 0.0000000200000000 0.0000000100000000 3.5281162199999998 Pb 1 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Pb
No output files have been received yet.