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:
0.0000000000000000 8.2768836599999993 -8.2768836599999993
0.0000000000000000 8.2768836599999993 8.2768836599999993
12.415325489999999 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.705 11.705 12.415 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 6 total: 7
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.0545612823880952E-002
6.0409209617910714E-002 6.0409209617910714E-002 -0.0000000000000000
-6.0409209617910714E-002 6.0409209617910714E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 144 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
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/projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps
['Ca', 'B']
elements: ['Ca', 'B']
counts: [24, 144]
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 = 5911.095270
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -32137.652000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13720.814390
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5911.257090
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -4093.992470
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 = 13902.768690
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -25918.188500
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -6661.593790
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 12626.932750
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = 3126.290358
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000003
==============================
Iteration 1
Current scale = 1.0050000000000003
Pressure = 29118.020600
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 8954.662971
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -30828.658800
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = -20359.899190
New scale = 1.0150000000000006
==============================
Iteration 5
Current scale = 1.0150000000000006
Pressure = -816.543520
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000006
==============================
Iteration 1
Current scale = 1.0150000000000006
Pressure = 17395.725610
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = -3145.888974
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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 = 6612.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.4701558307434
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 33786.243110
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 10801.637610
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -5071.328660
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 711.738960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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 = 10800.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10800.050494866375
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 5390.078280
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -10233.507166
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -1130.023860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10419.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10434.130648127444
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 3856.701800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 3980.675300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 4333.243148
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -3529.449833
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -2561.389077
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 2081.844050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2779.36 K
Uncertainty = 9226.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2779.3590520720004 9206.9655954718019
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 14693.314940
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 2770.990641
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2785.08 K
Uncertainty = 8998.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2785.0791247617026 8987.2636894521020
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -4546.934150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 791.721064
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -1303.210820
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.83 K
Uncertainty = 109.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2719.5916462354153 110.22498205040736
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
current fit
1 2719.5916462354153 110.22498205040736
possibilities:
current fit
0 2719.5916462354153 110.22498205040736
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 -6.284443 0.128926 1000.390522 10.419336 17.680135 -0.00000021 down 1.550e-08
1500/1 -6.196826 0.194306 1507.706880 10.490540 9070.505460 -0.00000094 down 1.190e-07
2000/1 -6.061654 0.256499 1990.289175 10.703521 9118.240829 -0.00000514 down 2.540e-07
2400/1 -5.968639 0.316445 2455.429455 11.220420 -23896.114725 -0.00002775 down 1.050e-06
2400/2 -6.004193 0.311501 2417.073665 11.065523 -15846.335745 -0.00002202 down 9.070e-08
2400/3 -6.041876 0.312924 2428.115535 11.028823 -14731.452150 -0.00003342 down 1.440e-07
2400/4 -6.000963 0.314992 2444.155995 11.184196 -24672.832200 -0.00003520 down 1.960e-07
2800/1 -5.693106 0.360651 2798.442955 11.572983 1815.534134 -0.00000181 down 4.650e-05
2800/2 -5.633864 0.356218 2764.050080 11.722676 -3707.296241 -0.00000133 down 5.440e-05
2800/3 -5.642015 0.358241 2779.745255 11.689949 4233.882401 0.00000321 up 4.880e-05
2800/4 -5.760824 0.360884 2800.253330 11.473307 -6636.786443 -0.00000449 down 1.880e-06
3200/1 -5.364477 0.409142 3174.707480 12.249723 18666.674685 0.00000690 up 1.030e-04
3200/2 -5.355647 0.409365 3176.442390 12.328121 19191.924035 0.00000657 up 8.770e-05
3200/3 -5.354942 0.410214 3183.029860 12.309636 15888.036330 0.00000751 up 2.190e-04
3200/4 -5.353489 0.412472 3200.549755 12.365033 19163.580063 0.00001028 up 1.390e-04
500/1 -6.350634 0.064141 497.697384 10.280903 -740.036600 0.00000002 up 2.750e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.81 K
Uncertainty = 110.44 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 51
Total wall time = 24:32:30
Total seconds = 88350
Total GPU hours = 24.54
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2719.805619038659
STD_LMP = 110.44392414064313
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.97066119
PBE_energy_eV_per_atom = -5.97064973
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.64425933
PBE_energy_eV_per_atom = -5.64752503
DH_LMP_raw_PBE = 0.32640187 eV/atom
DH_LMP_PBE = 0.21536672 eV/atom
DH_PBE = 0.21208955 eV/atom
Cp_solid_PBE = 2.31323213e-04 eV/atom/K
Cp_liquid_PBE = 7.32118924e-04 eV/atom/K
Cp_avg_PBE = 3.46984820e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.32312470 eV/atom
MT_PBE = 2678.41916701 K
Ca1 B6 1.0 4.1384418299999997 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 4.1384418299999997 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.1384418299999997 Ca B 1 6 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Ca 0.2016845100000000 0.5000000000000000 0.5000000000000000 B 0.5000000000000000 0.5000000000000000 0.7983154900000000 B 0.5000000000000000 0.5000000000000000 0.2016845100000000 B 0.5000000000000000 0.2016845100000000 0.5000000000000000 B 0.5000000000000000 0.7983154900000000 0.5000000000000000 B 0.7983154900000000 0.5000000000000000 0.5000000000000000 B
No output files have been received yet.