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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps
['C', 'N', 'Ta']
elements: ['C', 'N', 'Ta']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = -50502.355000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -15395.740200
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 21124.944420
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 2191.514783
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9924999999999999
==============================
Iteration 1
Current scale = 0.9924999999999999
Pressure = 30451.372800
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -46020.195200
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -8389.420201
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 30460.151000
Step reduced to 0.0025
New scale = 0.9949999999999999
==============================
Iteration 5
Current scale = 0.9949999999999999
Pressure = 11373.768200
New scale = 0.9974999999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 30976.567670
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -39020.194500
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -10226.503580
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 30483.026760
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 10336.382750
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 96474.348800
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = 50250.345370
New scale = 1.0225
==============================
Iteration 3
Current scale = 1.0225
Pressure = -26807.948270
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = -19377.851370
New scale = 1.0125000000000002
==============================
Iteration 5
Current scale = 1.0125000000000002
Pressure = 22209.460170
Step reduced to 0.0025
New scale = 1.0150000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/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 = 6626.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6645.2136792278488
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 99914.949700
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 70155.217310
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 31434.156190
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -23590.630350
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -13063.708910
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9748.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9735.9124341941206
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 59689.159200
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 30624.511400
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 15679.711620
New scale = 1.0650000000000004
==============================
Iteration 4
Current scale = 1.0650000000000004
Pressure = -26636.802177
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 5
Current scale = 1.0600000000000005
Pressure = -13398.886800
New scale = 1.0550000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14307.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14265.949230765453
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 40875.439700
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 343.246221
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13776.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13754.231122180632
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 14028.015120
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -25816.274150
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -8726.653430
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 12644.769842
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -17113.851130
Step reduced to 0.00125
New scale = 1.0462500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 9764.315950
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -11350.049617
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = -11062.558980
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = 5011.919640
Step reduced to 0.0025
New scale = 1.0487500000000007
==============================
Iteration 5
Current scale = 1.0487500000000007
Pressure = -13362.416131
Step reduced to 0.00125
New scale = 1.0475000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 126.154310
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 7660.244500
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -24283.509720
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = -567.493300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -2340.895790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 6619.997710
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -9554.762250
Step reduced to 0.005
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = -16445.313400
New scale = 1.060000000000001
==============================
Iteration 4
Current scale = 1.060000000000001
Pressure = -6759.712060
New scale = 1.055000000000001
==============================
Iteration 5
Current scale = 1.055000000000001
Pressure = 4852.966230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.14 K
Uncertainty = 107.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.3864128291034 107.83335896356745
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3399.3864128291034 107.83335896356745
possibilities:
current fit
0 3399.3864128291034 107.83335896356745
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 -10.934953 0.128370 1000.935641 11.356485 -1750.036408 -0.00000015 down 1.550e-08 Pmm2 (25)
1500/1 -10.869275 0.191598 1493.935625 11.536564 -8026.458197 0.00000146 up 4.330e-08 P1 (1)
2000/1 -10.738721 0.253463 1976.315810 11.681877 21929.172380 -0.00000282 down 3.460e-08 P1 (1)
2800/1 -10.699588 0.358455 2794.964600 11.815784 21805.578835 -0.00003437 down 2.090e-07 P1 (1)
3200/1 -10.501571 0.420595 3279.486905 12.763276 -64032.221450 -0.00004194 down 1.560e-08 P1 (1)
3200/2 -10.366490 0.410969 3204.431905 13.248306 -47885.660750 -0.00002241 down 1.680e-06 P1 (1)
3200/3 -10.452814 0.423954 3305.677105 12.884685 -56336.732350 -0.00003545 down 5.950e-07 P1 (1)
3200/4 -10.587014 0.419277 3269.212230 12.172232 8857.827175 -0.00003781 down 1.250e-07 P1 (1)
3600/1 -10.025159 0.457007 3563.402830 14.150727 419.060780 0.00001375 up 2.280e-05 P1 (1)
3600/2 -10.152775 0.459552 3583.245870 13.848014 -5005.061907 -0.00000431 down 2.230e-05 P1 (1)
3600/3 -9.989489 0.459278 3581.104115 14.090798 17354.499540 0.00002935 up 2.450e-05 P1 (1)
3600/4 -9.969967 0.452624 3529.227525 14.225906 7424.101070 0.00003106 up 2.870e-05 P1 (1)
500/1 -10.999386 0.064070 499.566379 11.181800 4546.718636 0.00000003 up 1.210e-11 Pmm2 (25)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.30 K
Uncertainty = 107.39 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 64
Total wall time = 13:04:38
Total seconds = 47078
Total GPU hours = 13.08
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3399.2966344282163
STD_LMP = 107.38773649746794
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.50773711
PBE_energy_eV_per_atom = -10.50530571
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.02721113
PBE_energy_eV_per_atom = -10.05185046
DH_LMP_raw_PBE = 0.48052598 eV/atom
DH_LMP_PBE = 0.41359061 eV/atom
DH_PBE = 0.38651988 eV/atom
Cp_solid_PBE = 1.67338427e-04 eV/atom/K
Cp_liquid_PBE = 1.67338427e-04 eV/atom/K
Cp_avg_PBE = 1.67338427e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.45345525 eV/atom
MT_PBE = 3176.80266670 K
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No output files have been received yet.