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:
1.0100000000790033E-006 9.0213786799999998 5.8294955000000002
-7.8127441300000005 -4.5106893399999999 5.8294955000000002
7.8127431200000004 -4.5106893399999999 5.8294955000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.741 10.741 10.741 93.334 93.334 93.334
In UNIT-cell, number of atoms: 3 3 total: 6
Inverse Matrix is:
0.0000000000000000 -6.3998004286234339E-002 6.3998004286234339E-002
7.3898534837545118E-002 -3.6949260253794046E-002 -3.6949274583751066E-002
5.7180476995536460E-002 5.7180476995536460E-002 5.7180476995536460E-002
In SUPER-cell, number of atoms: 54 54 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
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/projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps
['Ta', 'N']
elements: ['Ta', 'N']
counts: [54, 54]
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 = -15979.376250
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 24365.438500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3457.584118
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 30565.963800
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -52192.862900
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -10674.263300
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 30566.251800
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 9557.370970
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 24262.400810
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -54234.105600
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -16411.693660
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 27535.772100
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 7122.140820
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 28949.770900
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -50022.934800
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -16927.993000
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 23180.393100
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 1062.680753
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 6621.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6639.3650914045566
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 125943.560000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 85116.364400
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 41044.958740
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 9881.547500
New scale = 1.0500000000000003
==============================
Iteration 5
Current scale = 1.0500000000000003
Pressure = -36191.875770
Step reduced to 0.005
New scale = 1.0450000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 10825.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10828.669037009164
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 85366.585200
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 17974.698010
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -41242.213700
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 11935.209790
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -47633.727200
Step reduced to 0.00125
New scale = 1.0262500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 10426.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10418.846180375253
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -36260.312000
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = 19547.493730
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = -11051.748430
Step reduced to 0.00125
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 13756.475420
Step reduced to 0.000625
New scale = 1.0231250000000005
==============================
Iteration 5
Current scale = 1.0231250000000005
Pressure = 24037.795670
New scale = 1.0237500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = -5284.415187
Step reduced to 0.005
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 53431.837300
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 3
Current scale = 1.0212500000000007
Pressure = 20199.561300
New scale = 1.0237500000000006
==============================
Iteration 4
Current scale = 1.0237500000000006
Pressure = 7848.390030
New scale = 1.0262500000000006
==============================
Iteration 5
Current scale = 1.0262500000000006
Pressure = 11353.161080
New scale = 1.0287500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -19602.892900
Step reduced to 0.005
New scale = 1.0237500000000006
==============================
Iteration 2
Current scale = 1.0237500000000006
Pressure = 30548.999710
Step reduced to 0.0025
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = 2281.937881
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -27553.538920
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -15286.426378
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -2986.898440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 24056.285600
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -16951.781300
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 8685.016250
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = -12346.791900
Step reduced to 0.00125
New scale = 1.0412500000000007
==============================
Iteration 5
Current scale = 1.0412500000000007
Pressure = 7643.495500
Step reduced to 0.000625
New scale = 1.0418750000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0418750000000008
==============================
Iteration 1
Current scale = 1.0418750000000008
Pressure = -6458.752180
Step reduced to 0.005
New scale = 1.0368750000000009
==============================
Iteration 2
Current scale = 1.0368750000000009
Pressure = 9210.559926
Step reduced to 0.0025
New scale = 1.0393750000000008
==============================
Iteration 3
Current scale = 1.0393750000000008
Pressure = 5644.562045
New scale = 1.0418750000000008
==============================
Iteration 4
Current scale = 1.0418750000000008
Pressure = -3322.443539
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 2598.92 K
Uncertainty = 109.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.4106081424652 108.92224948651537
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 2598.4106081424652 108.92224948651537
possibilities:
current fit
0 2598.4106081424652 108.92224948651537
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 -11.135611 0.128219 996.555214 11.700169 4277.727891 0.00000022 up 5.180e-10
1500/1 -11.051603 0.185991 1445.583140 11.874438 -7840.748623 0.00000255 up 7.030e-09
2000/1 -10.958879 0.257832 2003.952165 11.969502 4417.118652 -0.00000109 down 3.630e-09
2400/1 -10.874664 0.313013 2432.833925 11.993823 28583.686050 -0.00001476 down 2.190e-07
2400/2 -10.831350 0.316319 2458.534335 12.117511 16866.445535 -0.00002803 down 1.570e-07
2400/3 -10.739766 0.317579 2468.329030 12.370798 -2037.096167 -0.00002569 down 9.210e-08
2400/4 -10.847572 0.308559 2398.215455 12.036595 29808.470700 -0.00000730 down 1.740e-08
2800/1 -10.332674 0.361535 2809.963960 14.093559 -6844.834265 0.00000955 up 2.330e-05
2800/2 -10.316986 0.357383 2777.694065 14.232819 -10904.450427 0.00001219 up 2.590e-05
2800/3 -10.313894 0.357819 2781.079830 14.318089 -3547.525065 0.00001386 up 1.670e-05
2800/4 -10.326031 0.353741 2749.384680 13.985493 12726.570784 0.00001486 up 1.750e-05
500/1 -11.206189 0.064247 499.349967 11.582500 2576.165838 0.00000010 up 3.970e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 2598.71 K
Uncertainty = 108.83 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 65
Total wall time = 14:29:53
Total seconds = 52193
Total GPU hours = 14.50
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.712958451441
STD_LMP = 108.83123647578655
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.84871771
PBE_energy_eV_per_atom = -10.82708961
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.31518785
PBE_energy_eV_per_atom = -10.30506567
DH_LMP_raw_PBE = 0.53352986 eV/atom
DH_LMP_PBE = 0.45961251 eV/atom
DH_PBE = 0.44810658 eV/atom
Cp_solid_PBE = 1.84793386e-04 eV/atom/K
Cp_liquid_PBE = 1.84793386e-04 eV/atom/K
Cp_avg_PBE = 1.84793386e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.52202393 eV/atom
MT_PBE = 2533.65685334 K
Ta3 N3 1.0 5.2084957500000000 0.0000000000000000 0.0000000000000000 -2.6042473700000000 4.5106893399999999 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 2.9147477500000001 Ta N 3 3 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ta 0.3333330000000000 0.6666670000000000 0.5000000000000000 Ta 0.6666670000000000 0.3333330000000000 0.5000000000000000 Ta 0.3923921700000000 -0.0000000000000000 0.0000000000000000 N 0.6076078300000000 0.6076078300000000 -0.0000000000000000 N -0.0000000000000000 0.3923921700000000 0.0000000000000000 N
No output files have been received yet.