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 -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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps
['C', 'N', 'Ta']
elements: ['C', 'N', 'Ta']
counts: [16, 16, 32]
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 = -47803.426000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -14868.562369
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 21801.177590
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 3029.723330
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 = 31711.880400
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -44105.049500
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -5600.856990
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 31713.059000
Step reduced to 0.0025
New scale = 0.9949999999999999
==============================
Iteration 5
Current scale = 0.9949999999999999
Pressure = 13343.349380
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 = 25379.763500
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -45916.735000
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -12175.394890
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 24715.045400
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 4971.396380
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 37146.895900
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -34488.926200
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 1257.419800
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/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 = 6622.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.6960750878734
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: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 78971.504400
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = 19117.973800
New scale = 1.025
==============================
Iteration 3
Current scale = 1.025
Pressure = -57435.933400
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -28820.584700
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 4454.927000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/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 = 9745.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9752.5871003087759
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 75995.259000
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 3588.100220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12750.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12767.704471154440
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 60794.857400
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 38857.250920
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -32971.281940
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 19036.347380
Step reduced to 0.0025
New scale = 1.0425000000000002
==============================
Iteration 5
Current scale = 1.0425000000000002
Pressure = 19802.213809
New scale = 1.0450000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17737.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17675.597908956661
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -32988.298922
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -28483.301230
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -1090.782350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16665.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16698.782832195215
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 5935.310180
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -43087.412990
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -17367.597810
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = -4538.685942
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 11760.290720
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 3920.648680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -28047.368910
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 16234.080130
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 3993.037580
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -8865.820220
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 19773.779730
Step reduced to 0.0025
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = 26177.584600
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -6464.364410
Step reduced to 0.00125
New scale = 1.0437500000000002
==============================
Iteration 5
Current scale = 1.0437500000000002
Pressure = 17909.402820
Step reduced to 0.000625
New scale = 1.0443750000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0443750000000003
==============================
Iteration 1
Current scale = 1.0443750000000003
Pressure = 7984.920130
New scale = 1.0543750000000003
==============================
Iteration 2
Current scale = 1.0543750000000003
Pressure = -29586.303910
Step reduced to 0.005
New scale = 1.0493750000000004
==============================
Iteration 3
Current scale = 1.0493750000000004
Pressure = -12162.528450
New scale = 1.0443750000000005
==============================
Iteration 4
Current scale = 1.0443750000000005
Pressure = 51400.156700
Step reduced to 0.0025
New scale = 1.0468750000000004
==============================
Iteration 5
Current scale = 1.0468750000000004
Pressure = 16587.017691
New scale = 1.0493750000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0493750000000004
==============================
Iteration 1
Current scale = 1.0493750000000004
Pressure = -25813.862120
Step reduced to 0.005
New scale = 1.0443750000000005
==============================
Iteration 2
Current scale = 1.0443750000000005
Pressure = 14336.423220
Step reduced to 0.0025
New scale = 1.0468750000000004
==============================
Iteration 3
Current scale = 1.0468750000000004
Pressure = 11448.929790
New scale = 1.0493750000000004
==============================
Iteration 4
Current scale = 1.0493750000000004
Pressure = -34114.598609
Step reduced to 0.00125
New scale = 1.0481250000000004
==============================
Iteration 5
Current scale = 1.0481250000000004
Pressure = -8707.633349
New scale = 1.0468750000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.52 K
Uncertainty = 106.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.5189028395489 106.95461505713300
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4199.5189028395489 106.95461505713300
possibilities:
current fit
0 4199.5189028395489 106.95461505713300
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 -10.934783 0.127599 994.922679 11.349123 -1543.646307 0.00000042 up 4.720e-09 Pmm2 (25)
1500/1 -10.874048 0.194453 1516.195785 11.492062 -555.894888 -0.00000069 down 8.300e-11 Pmm2 (25)
2000/1 -10.804958 0.254426 1983.821935 11.653096 2618.306989 0.00000007 up 5.890e-09 P1 (1)
2800/1 -10.643338 0.359536 2803.390710 12.052318 -4149.031209 -0.00000644 down 2.730e-08 P1 (1)
3600/1 -10.515353 0.459561 3583.316610 12.446253 -3387.205725 0.00000023 up 1.330e-07 P1 (1)
4000/1 -10.382031 0.508176 3962.373915 12.760942 4048.570698 0.00000308 up 2.710e-07 P1 (1)
4000/2 -10.422920 0.513331 4002.568690 12.628372 -313.503133 -0.00000183 down 1.440e-07 P1 (1)
4000/3 -10.391892 0.525361 4096.370220 12.785445 -9179.391570 -0.00001694 down 5.260e-07 P1 (1)
4000/4 -10.487489 0.523199 4079.516310 12.488785 3197.363589 -0.00002254 down 2.320e-07 P1 (1)
4400/1 -9.822996 0.549608 4285.429510 14.589165 19981.781425 0.00002905 up 9.090e-05 P1 (1)
4400/2 -9.888162 0.552692 4309.475905 13.763849 67312.947300 0.00006889 up 4.110e-05 P1 (1)
4400/3 -9.840487 0.560995 4374.217290 14.787699 11670.353307 0.00001049 up 8.880e-05 P1 (1)
4400/4 -9.837513 0.554527 4323.788325 14.376606 24776.289603 0.00004396 up 5.850e-05 P1 (1)
500/1 -10.998580 0.063755 497.115479 11.184184 3519.400918 0.00000013 up 6.840e-09 Pmm2 (25)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.37 K
Uncertainty = 106.70 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 70
Total wall time = 14:27:29
Total seconds = 52049
Total GPU hours = 14.46
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4199.369668136063
STD_LMP = 106.69572700669755
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.41781445
PBE_energy_eV_per_atom = -10.44529563
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.82588965
PBE_energy_eV_per_atom = -9.90121201
DH_LMP_raw_PBE = 0.59192480 eV/atom
DH_LMP_PBE = 0.52625622 eV/atom
DH_PBE = 0.47841503 eV/atom
Cp_solid_PBE = 1.64171463e-04 eV/atom/K
Cp_liquid_PBE = 1.64171463e-04 eV/atom/K
Cp_avg_PBE = 1.64171463e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.54408362 eV/atom
MT_PBE = 3817.61108572 K
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No output files have been received yet.