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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.033910000000001
-7.8214699999999997 8.1283110000000001 0.0000000000000000
7.8214700000000006 8.1283110000000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.034 11.280 11.280 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002
0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002
-9.9662046002007190E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps
['Al', 'N']
elements: ['Al', 'N']
counts: [60, 60]
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 = 1507.479242
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 21578.663200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28213.475900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3705.072438
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 20978.103800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -27845.328800
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -3654.890777
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 15990.937670
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -29131.834300
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = -8233.102920
New scale = 1.0100000000000005
==============================
Iteration 4
Current scale = 1.0100000000000005
Pressure = 19263.947000
Step reduced to 0.0025
New scale = 1.0125000000000004
==============================
Iteration 5
Current scale = 1.0125000000000004
Pressure = 8080.726525
New scale = 1.0150000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 6646.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6635.0012698764649
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: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 97473.144300
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 49634.288300
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 34630.690700
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 13146.767340
New scale = 1.0550000000000004
==============================
Iteration 5
Current scale = 1.0550000000000004
Pressure = 6608.061320
New scale = 1.0650000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 10809.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10779.748482255938
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: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 17634.945420
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -29306.857600
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = -6182.914787
New scale = 1.0150000000000006
==============================
Iteration 4
Current scale = 1.0150000000000006
Pressure = 14342.643460
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 5
Current scale = 1.0175000000000005
Pressure = 832.489793
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 10418.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10448.648794779454
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 6259.551340
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -42918.187700
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -11672.195360
New scale = 1.0175000000000007
==============================
Iteration 4
Current scale = 1.0175000000000007
Pressure = 5727.101522
Step reduced to 0.0025
New scale = 1.0200000000000007
==============================
Iteration 5
Current scale = 1.0200000000000007
Pressure = -4435.261040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = -8989.552480
Step reduced to 0.005
New scale = 1.0150000000000008
==============================
Iteration 2
Current scale = 1.0150000000000008
Pressure = 11667.134710
Step reduced to 0.0025
New scale = 1.0175000000000007
==============================
Iteration 3
Current scale = 1.0175000000000007
Pressure = 4499.449180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0175000000000007
==============================
Iteration 1
Current scale = 1.0175000000000007
Pressure = 9245.379323
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = -33563.498600
Step reduced to 0.005
New scale = 1.0225000000000009
==============================
Iteration 3
Current scale = 1.0225000000000009
Pressure = -1016.648929
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: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -19773.537960
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -13216.472590
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -1630.710380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 1597.163730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -5408.610707
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 7509.888256
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -11664.327190
Step reduced to 0.00125
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = 3769.377206
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 2598.24 K
Uncertainty = 109.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.3917100429289 108.81214712054468
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 2598.3917100429289 108.81214712054468
possibilities:
current fit
0 2598.3917100429289 108.81214712054468
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 -7.310563 0.129225 1003.908410 10.870202 -2565.298861 0.00000007 up 1.240e-08
1500/1 -7.240858 0.194219 1508.831845 10.968740 1015.668516 -0.00000033 down 7.280e-09
2000/1 -7.165231 0.257306 1998.932645 11.063035 7506.872805 -0.00000027 down 1.150e-08
2400/1 -7.066685 0.309792 2406.682405 11.228340 5797.948907 -0.00000327 down 1.440e-08
2400/2 -7.063127 0.308192 2394.249660 11.201140 9138.039325 -0.00000104 down 4.860e-08
2400/3 -7.059396 0.307443 2388.431965 11.236102 5410.112640 -0.00000085 down 9.210e-08
2400/4 -7.024044 0.308099 2393.533395 11.219895 13991.181979 -0.00000217 down 4.020e-08
2800/1 -6.532893 0.359431 2792.317520 12.707873 3650.160110 0.00000487 up 1.540e-05
2800/2 -6.561011 0.358249 2783.131110 12.762997 -10203.624673 -0.00000559 down 1.480e-05
2800/3 -6.538006 0.355714 2763.436760 12.700528 1767.693462 0.00000909 up 2.950e-05
2800/4 -6.547632 0.361117 2805.411680 12.740300 -2627.697723 -0.00000317 down 2.320e-05
500/1 -7.378511 0.064339 499.832888 10.745984 -1548.151385 0.00000013 up 3.910e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 2599.01 K
Uncertainty = 108.56 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 53
Total wall time = 15:24:21
Total seconds = 55461
Total GPU hours = 15.41
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2599.014113166404
STD_LMP = 108.55715480106225
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.05098719
PBE_energy_eV_per_atom = -7.04483646
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.54678948
PBE_energy_eV_per_atom = -6.53775339
DH_LMP_raw_PBE = 0.50419771 eV/atom
DH_LMP_PBE = 0.43612083 eV/atom
DH_PBE = 0.43900619 eV/atom
Cp_solid_PBE = 1.70192188e-04 eV/atom/K
Cp_liquid_PBE = 1.70192188e-04 eV/atom/K
Cp_avg_PBE = 1.70192188e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.50708307 eV/atom
MT_PBE = 2616.20908648 K
Al2 N2 1.0 3.1285880000000001 0.0000000000000000 0.0000000000000000 -1.5642940000000001 2.7094369999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.0169550000000003 Al N 2 2 direct 0.6666670000000000 0.3333330000000000 0.4992870000000000 Al 0.3333330000000000 0.6666670000000000 0.9992870000000000 Al 0.6666670000000000 0.3333330000000000 0.8807130000000000 N 0.3333330000000000 0.6666670000000000 0.3807130000000000 N
No output files have been received yet.