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:
0.0000000000000000 9.6288047199999998 6.5084409900000004
-8.3387872200000004 -4.8144023599999999 6.5084409900000004
8.3387872200000004 -4.8144023599999999 6.5084409900000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.622 11.622 11.622 91.696 91.696 91.696
In UNIT-cell, number of atoms: 4 2 total: 6
Inverse Matrix is:
0.0000000000000000 -5.9960757698767617E-002 5.9960757698767617E-002
6.9236700302160309E-002 -3.4618350151080154E-002 -3.4618350151080154E-002
5.1215542069980927E-002 5.1215542069980927E-002 5.1215542069980927E-002
In SUPER-cell, number of atoms: 36 18 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 11 with 54 atoms
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/data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps
['In', 'Bi']
elements: ['In', 'Bi']
counts: [36, 18]
solid atom IDs: 1:54
liquid atom IDs: 55:108
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 = 19373.537400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 9474.139700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 1227.680895
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16089.581670
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 8902.408812
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 2546.610010
Converged!
Now running full trajectory...
Completed!
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1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12755.717350
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 7177.535620
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 2195.642509
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8499.769760
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 4742.573657
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
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Melting Point Fit (MPFit)
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Tm = 0.00 K
Uncertainty = 2287.16 K
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jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2281.4206187089467
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -8407.287410
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -4836.397925
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
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Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2081.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2087.2026977275668
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 960.344026
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1740.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1733.9143629714949
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1364.634887
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1770.662817
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1309.914785
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2452.287835
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3328.635430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2495.629889
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 436.71 K
Uncertainty = 34.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 436.80128693137573 34.614337498702888
250 1 0 1
375 4 0 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 436.80128693137573 34.614337498702888
possibilities:
current fit
0 436.80128693137573 34.614337498702888
possibilities:
MP accuracy achieved. Stopping code...
summary.out
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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 -2.918781 0.127832 998.194166 35.307573 -2218.181519 0.00000215 up 1.670e-04 P1 (1)
1500/1 -2.848250 0.192542 1503.493810 37.976133 -992.684897 0.00000347 up 1.300e-04 P1 (1)
2000/1 -2.799659 0.256600 2003.695450 39.925009 1930.749073 0.00000607 up 1.600e-04 P1 (1)
250/1 -3.072463 0.032240 251.752407 30.342867 1872.086284 0.00000010 up 6.980e-08 P1 (1)
375/1 -3.051418 0.047755 372.899974 31.061782 -1053.853247 0.00000033 up 8.140e-07 P1 (1)
375/2 -3.048942 0.047879 373.872252 30.899012 1148.178161 -0.00000216 down 1.410e-06 P1 (1)
375/3 -3.037937 0.048086 375.483824 31.402106 -840.202877 -0.00000055 down 2.430e-06 P1 (1)
375/4 -3.047026 0.048479 378.557175 30.928180 555.691999 -0.00000223 down 1.380e-06 P1 (1)
500/1 -2.994919 0.063557 496.297182 32.467798 -1016.449596 0.00000177 up 2.520e-05 P1 (1)
500/2 -2.994941 0.064406 502.924157 32.552229 -1738.484344 0.00000097 up 2.820e-05 P1 (1)
500/3 -2.993269 0.064651 504.832948 32.526624 -1265.838291 0.00000030 up 3.550e-05 P1 (1)
500/4 -2.994444 0.062749 489.985758 32.400405 885.010787 0.00000137 up 2.180e-05 P1 (1)
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Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 436.61 K
Uncertainty = 34.58 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/cost_table.out
Collected 32 log files
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Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 32
Total wall time = 3:09:23
Total seconds = 11363
Total GPU hours = 3.16
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 436.60759801032975
STD_LMP = 34.57767895938788
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.04533299
PBE_energy_eV_per_atom = -2.91936488
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.99719574
PBE_energy_eV_per_atom = -2.87206082
DH_LMP_raw_PBE = 0.04813725 eV/atom
DH_LMP_PBE = 0.02565323 eV/atom
DH_PBE = 0.02482005 eV/atom
Cp_solid_PBE = 2.19746481e-04 eV/atom/K
Cp_liquid_PBE = 1.39997722e-04 eV/atom/K
Cp_avg_PBE = 1.79872102e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.04730406 eV/atom
MT_PBE = 422.42713921 K
In4 Bi2 1.0 2.7795957400000000 -4.8144023599999999 -0.0000000000000000 2.7795957400000000 4.8144023599999999 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5084409900000004 In Bi 4 2 direct -0.0000000000000000 0.0000000000000000 0.5000000000000000 In 0.0000000000000000 0.0000000000000000 0.0000000000000000 In 0.3333330000000000 0.6666670000000000 0.7500000000000000 In 0.6666670000000000 0.3333330000000000 0.2500000000000000 In 0.3333330000000000 0.6666670000000000 0.2500000000000000 Bi 0.6666670000000000 0.3333330000000000 0.7500000000000000 Bi
No output files have been received yet.