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:
-4.6613431199999988 6.5921378399999995 8.0736866999999997
8.5457972499999997 -2.1973792799999998 6.7280707199999998
5.4382361899999996 8.7895171199999993 -4.0368459000000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.418 11.096 11.096 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-3.5755052296674750E-002 6.9406904485993376E-002 4.4168015344004406E-002
5.0565300826849069E-002 -1.7846573712110507E-002 7.1386273804124600E-002
6.1929576732275234E-002 5.4643744175536968E-002 -3.2786246505322185E-002
In SUPER-cell, number of atoms: 102 total: 102
POSCAR_STRCT atoms = 102
Accepted radius = 11 with 102 atoms
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/projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps
['Rh']
elements: ['Rh']
counts: [102]
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 = -20661.860700
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 8275.500600
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -6413.569260
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 864.291803
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 31068.404700
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -29896.083400
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -452.862683
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 78277.044400
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = 20930.926640
New scale = 1.02125
==============================
Iteration 3
Current scale = 1.02125
Pressure = -21227.248668
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 233.985790
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 41448.239550
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -3695.497194
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/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 = 6618.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6608.3121095292317
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 57066.870880
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 16090.769400
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = -18763.284240
Step reduced to 0.005
New scale = 1.0412500000000002
==============================
Iteration 4
Current scale = 1.0412500000000002
Pressure = -2766.655230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/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 = 10809.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10790.615300303658
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 27085.824300
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -12953.867270
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = 7959.207080
Step reduced to 0.0025
New scale = 1.0337500000000002
==============================
Iteration 4
Current scale = 1.0337500000000002
Pressure = -1619.833188
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/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 = 10868.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10856.973435049607
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 1822.681440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 5933.072259
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -37036.923200
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -15511.071970
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 5978.196750
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = -6373.050264
Step reduced to 0.00125
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -3641.742190
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: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 8218.251590
New scale = 1.0437500000000002
==============================
Iteration 2
Current scale = 1.0437500000000002
Pressure = -18886.533940
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = -8332.893760
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = 8907.873000
Step reduced to 0.0025
New scale = 1.0362500000000003
==============================
Iteration 5
Current scale = 1.0362500000000003
Pressure = 2538.530668
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -2219.960800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -6744.147580
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 16824.311400
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 5906.101680
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = -7475.067500
Step reduced to 0.00125
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -2489.044420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2196.76 K
Uncertainty = 107.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.7502731932709 107.69873165258562
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2196.7502731932709 107.69873165258562
possibilities:
current fit
0 2196.7502731932709 107.69873165258562
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 -7.197489 0.128492 998.952571 14.602086 -1411.873570 0.00000012 up 1.880e-09
1500/1 -7.116888 0.190301 1479.486960 14.890933 -4393.090412 0.00000121 up 9.530e-08
2000/1 -7.039501 0.253708 1972.436340 14.966684 26553.105450 -0.00001558 down 5.040e-09
2000/2 -6.992154 0.257241 1999.907165 15.181824 19414.803045 -0.00001094 down 4.780e-07
2000/3 -7.040095 0.258807 2012.084765 14.962258 27012.527950 -0.00002146 down 5.910e-09
2000/4 -7.037935 0.256883 1997.126610 14.970270 27470.539940 -0.00002541 down 1.090e-07
2400/1 -6.642445 0.305917 2378.333195 16.987999 -18952.381295 0.00001206 up 9.450e-05
2400/2 -6.650199 0.310651 2415.138200 16.969958 -19152.393700 0.00000799 up 6.390e-05
2400/3 -6.650270 0.310520 2414.122020 16.883874 -8591.230890 0.00000824 up 5.940e-05
2400/4 -6.659326 0.309514 2406.300460 16.883183 -15439.071700 0.00000804 up 6.230e-05
2800/1 -6.565703 0.356239 2769.564630 17.382168 -13319.967275 0.00001096 up 1.180e-04
500/1 -7.271020 0.065230 507.128788 14.361548 596.135126 -0.00000032 down 3.910e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.59 K
Uncertainty = 107.57 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/cost_table.out
Collected 51 log files
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Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 51
Total wall time = 8:53:36
Total seconds = 32016
Total GPU hours = 8.89
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.5880519936745
STD_LMP = 107.57435641306267
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.03712218
PBE_energy_eV_per_atom = -7.02121106
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.65065135
PBE_energy_eV_per_atom = -6.67703059
DH_LMP_raw_PBE = 0.38647083 eV/atom
DH_LMP_PBE = 0.30488803 eV/atom
DH_PBE = 0.26259766 eV/atom
Cp_solid_PBE = 1.58725613e-04 eV/atom/K
Cp_liquid_PBE = 2.49188419e-04 eV/atom/K
Cp_avg_PBE = 2.03957016e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.34418046 eV/atom
MT_PBE = 1892.76528443 K
Rh1 1.0 2.3306720699999999 0.0000000000000000 1.3456139400000000 0.7768910300000000 2.1973792799999998 1.3456139400000000 -0.0000000000000000 -0.0000000000000000 2.6912289000000000 Rh 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Rh
No output files have been received yet.