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:
-1.2762069799999995 -7.7756017599999989 8.4363848300000015
4.6298733800000011 -7.7695308799999996 -7.1735564900000002
10.245069640000001 2.5878199999999998 4.6478998099999984
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.544 11.544 11.544 92.587 87.413 92.587
In UNIT-cell, number of atoms: 4 2 total: 6
Inverse Matrix is:
-1.1441051897729195E-002 3.7796702858521686E-002 7.9101941691939182E-002
-6.1946554216298487E-002 -6.0218972470255476E-002 1.9497143479953953E-002
5.9708882876954993E-002 -4.9784634150701564E-002 2.9936101584463654E-002
In SUPER-cell, number of atoms: 112 56 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
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/projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps
['B', 'Mo']
elements: ['B', 'Mo']
counts: [112, 56]
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 = -6027.094930
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 32783.812000
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 13526.596740
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6027.140630
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 3783.580880
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 34436.850200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -44699.990100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5977.889530
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 34774.570800
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 15716.660670
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 29445.671130
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -47770.171500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -11698.979520
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 28700.694334
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 8637.572760
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 27827.020580
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -38648.121800
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -2644.370020
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 6606.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.2972510651762
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 86879.491700
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 19719.645440
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = -34377.847500
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = -3513.723905
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 10802.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10767.304197712678
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 41381.813920
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -10925.208663
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = 5255.202870
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = -3293.746780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 10423.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10419.796009540474
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -4845.675801
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 2538.841950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -689.010362
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 204.189512
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 2424.881280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 3229.358012
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.19 K
Uncertainty = 108.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.4401990952942 108.79553492856176
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
current fit
1 2598.4401990952942 108.79553492856176
possibilities:
current fit
0 2598.4401990952942 108.79553492856176
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 -8.364219 0.127388 988.456274 9.474822 -2587.680210 0.00000065 up 1.870e-08
1500/1 -8.263725 0.192667 1494.983085 9.611430 -4097.454183 -0.00000122 down 1.850e-08
2000/1 -8.177831 0.260043 2017.784170 9.726438 2204.767219 -0.00000297 down 2.760e-07
2400/1 -8.117410 0.309837 2404.158605 9.811700 9238.526020 -0.00000586 down 6.480e-07
2400/2 -7.975619 0.311462 2416.767990 10.026502 -4460.411792 -0.00000554 down 2.670e-06
2400/3 -8.121085 0.313041 2429.019410 9.791360 11953.219635 -0.00000719 down 3.550e-07
2400/4 -8.028309 0.307773 2388.146380 9.958779 -9985.248000 -0.00001191 down 7.970e-07
2800/1 -7.617204 0.351689 2728.909795 10.565221 8319.384315 0.00002463 up 3.700e-05
2800/2 -7.609096 0.356364 2765.185485 10.539390 14172.163475 0.00003256 up 4.840e-05
2800/3 -7.566466 0.357878 2776.926455 10.667657 10395.509921 0.00003124 up 4.320e-05
2800/4 -7.579494 0.357540 2774.304375 10.622693 10304.907552 0.00002893 up 3.540e-05
500/1 -8.434193 0.063683 494.141063 9.357188 -288.366234 0.00000043 up 1.030e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.85 K
Uncertainty = 108.78 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/cost_table.out
Collected 44 log files
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Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 44
Total wall time = 22:08:48
Total seconds = 79728
Total GPU hours = 22.15
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.8517534223465
STD_LMP = 108.78361669559354
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.06227232
PBE_energy_eV_per_atom = -8.12054668
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.56363363
PBE_energy_eV_per_atom = -7.64321902
DH_LMP_raw_PBE = 0.49863869 eV/atom
DH_LMP_PBE = 0.42184536 eV/atom
DH_PBE = 0.40053433 eV/atom
Cp_solid_PBE = 1.91983316e-04 eV/atom/K
Cp_liquid_PBE = 1.91983316e-04 eV/atom/K
Cp_avg_PBE = 1.91983316e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.47732765 eV/atom
MT_PBE = 2467.56141022 K
B4 Mo2 1.0 2.9428402000000000 -0.0030354400000000 6.5421423200000000 1.4012490700000000 2.5878199999999998 6.5421423200000000 -0.0050999900000000 -0.0030354400000000 7.1735564900000002 B Mo 4 2 direct 0.8183309700000000 0.8183309700000000 0.8183309700000000 B 0.1816690300000000 0.1816690300000000 0.1816690300000000 B 0.3321028500000000 0.3321028500000000 0.3321028500000000 B 0.6678971500000001 0.6678971500000001 0.6678971500000001 B 0.9243471400000000 0.9243471400000000 0.9243471400000000 Mo 0.0756528600000000 0.0756528600000000 0.0756528600000000 Mo
No output files have been received yet.